Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-125004.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= 125006. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7206 -1.67708 2.59569 F -3.55703 -0.78566 1.77232 F -6.94421 -0.91124 -1.44482 O -0.7813 0.23917 -1.2648 N -2.0975 1.97856 0.76651 N 1.53998 -1.07699 0.24764 N -1.89875 2.70263 -0.35475 N -3.68752 3.47702 0.77693 N 8.57848 0.95666 -1.70355 C -1.4903 -0.21966 -0.14402 C -0.88075 -1.59159 0.25913 C -1.30777 0.79469 1.0042 C -2.96725 -0.40226 -0.48385 C -0.78902 -2.52315 -0.94602 C 0.47152 -1.42643 0.88556 C -3.93249 -0.68299 0.47484 C -3.41045 -0.30205 -1.79976 C 2.63023 -0.97974 1.07887 C -5.27104 -0.8569 0.18795 C -4.74442 -0.47192 -2.14127 C -3.17563 2.44408 1.41483 C 2.37125 -1.26756 2.39125 C -5.65397 -0.74627 -1.13697 C 3.91777 -0.57709 0.50404 C -2.87613 3.58927 -0.29732 C 5.10034 -0.60186 1.24844 C 3.96536 -0.15238 -0.8269 C 6.29863 -0.20772 0.68564 C 5.16004 0.2428 -1.39858 C 6.33635 0.21908 -0.64518 C 7.57369 0.62618 -1.23015 H -1.55218 -2.01482 1.00888 H -0.25497 1.07006 1.04216 H -1.60569 0.38065 1.96253 H -0.09219 -2.10809 -1.66952 H -1.76407 -2.6391 -1.41666 H -0.43236 -3.50422 -0.63713 H -0.97924 1.18588 -1.35616 H -2.6744 -0.09032 -2.56099 H -5.98627 -1.06665 0.96782 H -5.08321 -0.39376 -3.16334 H -3.53815 2.00164 2.32769 H 3.04556 -1.25608 3.22985 H -2.99928 4.3429 -1.05652 H 5.08932 -0.94135 2.27506 H 3.04779 -0.13741 -1.39663 H 7.21034 -0.23064 1.26498 H 5.19189 0.57249 -2.42712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7463 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3546 estimate D2E/DX2 ! ! R4 R(3,23) 1.3367 estimate D2E/DX2 ! ! R5 R(4,10) 1.4033 estimate D2E/DX2 ! ! R6 R(4,38) 0.9715 estimate D2E/DX2 ! ! R7 R(5,7) 1.3494 estimate D2E/DX2 ! ! R8 R(5,12) 1.4428 estimate D2E/DX2 ! ! R9 R(5,21) 1.3414 estimate D2E/DX2 ! ! R10 R(6,15) 1.2925 estimate D2E/DX2 ! ! R11 R(6,18) 1.3744 estimate D2E/DX2 ! ! R12 R(7,25) 1.3209 estimate D2E/DX2 ! ! R13 R(8,21) 1.3175 estimate D2E/DX2 ! ! R14 R(8,25) 1.3509 estimate D2E/DX2 ! ! R15 R(9,31) 1.1588 estimate D2E/DX2 ! ! R16 R(10,11) 1.5544 estimate D2E/DX2 ! ! R17 R(10,12) 1.5429 estimate D2E/DX2 ! ! R18 R(10,13) 1.5265 estimate D2E/DX2 ! ! R19 R(11,14) 1.526 estimate D2E/DX2 ! ! R20 R(11,15) 1.4994 estimate D2E/DX2 ! ! R21 R(11,32) 1.0918 estimate D2E/DX2 ! ! R22 R(12,33) 1.0889 estimate D2E/DX2 ! ! R23 R(12,34) 1.0856 estimate D2E/DX2 ! ! R24 R(13,16) 1.3891 estimate D2E/DX2 ! ! R25 R(13,17) 1.3922 estimate D2E/DX2 ! ! R26 R(14,35) 1.0869 estimate D2E/DX2 ! ! R27 R(14,36) 1.0889 estimate D2E/DX2 ! ! R28 R(14,37) 1.0886 estimate D2E/DX2 ! ! R29 R(16,19) 1.38 estimate D2E/DX2 ! ! R30 R(17,20) 1.3874 estimate D2E/DX2 ! ! R31 R(17,39) 1.0798 estimate D2E/DX2 ! ! R32 R(18,22) 1.3683 estimate D2E/DX2 ! ! R33 R(18,24) 1.4664 estimate D2E/DX2 ! ! R34 R(19,23) 1.3836 estimate D2E/DX2 ! ! R35 R(19,40) 1.0788 estimate D2E/DX2 ! ! R36 R(20,23) 1.3825 estimate D2E/DX2 ! ! R37 R(20,41) 1.0796 estimate D2E/DX2 ! ! R38 R(21,42) 1.0773 estimate D2E/DX2 ! ! R39 R(22,43) 1.0761 estimate D2E/DX2 ! ! R40 R(24,26) 1.3976 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0768 estimate D2E/DX2 ! ! R43 R(26,28) 1.3813 estimate D2E/DX2 ! ! R44 R(26,45) 1.0814 estimate D2E/DX2 ! ! R45 R(27,29) 1.3821 estimate D2E/DX2 ! ! R46 R(27,46) 1.0802 estimate D2E/DX2 ! ! R47 R(28,30) 1.3981 estimate D2E/DX2 ! ! R48 R(28,47) 1.0805 estimate D2E/DX2 ! ! R49 R(29,30) 1.3971 estimate D2E/DX2 ! ! R50 R(29,48) 1.0806 estimate D2E/DX2 ! ! R51 R(30,31) 1.4279 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2125 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9053 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7709 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4965 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1701 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.1088 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4193 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5211 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3127 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.6402 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.4962 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9275 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.3644 estimate D2E/DX2 ! ! A14 A(12,10,13) 111.0243 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.949 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.3946 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2048 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.0582 estimate D2E/DX2 ! ! A19 A(14,11,32) 110.0382 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.0843 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.6147 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.1141 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9476 estimate D2E/DX2 ! ! A24 A(10,12,33) 107.8534 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9462 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3298 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8778 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6528 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.4675 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3367 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6422 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2278 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0903 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8437 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.666 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8425 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.464 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6867 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.9317 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.2863 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7802 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0012 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6103 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3876 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5223 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6096 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8647 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2243 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1525 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6229 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5591 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7281 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7128 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5081 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5129 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.9789 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.3129 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8881 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7982 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5438 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4889 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9672 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9574 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1144 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9279 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0384 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.585 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.3757 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7954 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.173 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0287 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6716 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5208 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8073 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8912 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4979 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6103 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9922 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4258 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.582 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7209 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0248 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2542 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9296 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9763 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.2969 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8009 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2661 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4232 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9496 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -45.1392 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.887 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.2606 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0084 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6249 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.8668 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.5843 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 111.8018 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -129.7065 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.989 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3907 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.516 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.5818 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.325 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2379 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.8262 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0249 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.3373 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3376 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3299 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0916 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -178.8099 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4593 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8799 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.4346 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.5507 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.9949 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.4118 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4265 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 72.0279 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.4534 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.5613 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1069 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 74.578 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -44.678 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -164.9896 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.27 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.4741 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -47.8376 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.1261 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -166.382 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 73.3063 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -171.6176 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 8.8949 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 70.4697 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -109.0178 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -51.0047 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 129.5078 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.6946 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.4765 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.695 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.0585 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.2296 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 60.5519 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.0659 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.763 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.4555 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.0594 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.937 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.447 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 52.5566 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2512 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.7524 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.779 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7291 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7135 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2216 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.5526 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1127 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0334 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.6319 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7394 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0428 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2398 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5424 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1217 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9669 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.7779 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.3107 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1985 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4593 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.4987 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.1592 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.5959 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.5663 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 8.1294 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -171.7084 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9342 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.069 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2847 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.7122 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8931 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1037 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0201 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.983 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5096 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.1084 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3286 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0534 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.565 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2593 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2778 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8979 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1586 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8793 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2304 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4904 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0581 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.863 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8784 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0427 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0661 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9523 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6572 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2291 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.116 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.998 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9623 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.720599 -1.677082 2.595690 2 9 0 -3.557027 -0.785663 1.772315 3 9 0 -6.944214 -0.911236 -1.444818 4 8 0 -0.781295 0.239170 -1.264797 5 7 0 -2.097504 1.978557 0.766511 6 7 0 1.539975 -1.076988 0.247640 7 7 0 -1.898746 2.702633 -0.354747 8 7 0 -3.687515 3.477020 0.776933 9 7 0 8.578478 0.956660 -1.703550 10 6 0 -1.490299 -0.219664 -0.144022 11 6 0 -0.880746 -1.591587 0.259129 12 6 0 -1.307771 0.794685 1.004198 13 6 0 -2.967248 -0.402257 -0.483845 14 6 0 -0.789022 -2.523154 -0.946023 15 6 0 0.471515 -1.426431 0.885559 16 6 0 -3.932485 -0.682992 0.474842 17 6 0 -3.410447 -0.302049 -1.799762 18 6 0 2.630230 -0.979736 1.078873 19 6 0 -5.271044 -0.856896 0.187949 20 6 0 -4.744419 -0.471918 -2.141267 21 6 0 -3.175633 2.444079 1.414827 22 6 0 2.371254 -1.267558 2.391253 23 6 0 -5.653975 -0.746273 -1.136971 24 6 0 3.917768 -0.577090 0.504036 25 6 0 -2.876130 3.589273 -0.297320 26 6 0 5.100345 -0.601860 1.248438 27 6 0 3.965359 -0.152375 -0.826904 28 6 0 6.298626 -0.207723 0.685640 29 6 0 5.160041 0.242799 -1.398577 30 6 0 6.336353 0.219081 -0.645176 31 6 0 7.573691 0.626179 -1.230148 32 1 0 -1.552177 -2.014816 1.008877 33 1 0 -0.254974 1.070061 1.042156 34 1 0 -1.605688 0.380653 1.962527 35 1 0 -0.092190 -2.108087 -1.669522 36 1 0 -1.764065 -2.639104 -1.416657 37 1 0 -0.432362 -3.504218 -0.637127 38 1 0 -0.979237 1.185881 -1.356162 39 1 0 -2.674404 -0.090315 -2.560992 40 1 0 -5.986271 -1.066649 0.967822 41 1 0 -5.083213 -0.393755 -3.163337 42 1 0 -3.538150 2.001641 2.327691 43 1 0 3.045557 -1.256076 3.229845 44 1 0 -2.999276 4.342904 -1.056523 45 1 0 5.089320 -0.941352 2.275055 46 1 0 3.047785 -0.137412 -1.396632 47 1 0 7.210344 -0.230636 1.264975 48 1 0 5.191885 0.572492 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446421 0.000000 3 F 8.698367 4.673195 0.000000 4 O 4.564106 4.240167 6.271954 0.000000 5 N 4.965007 3.283712 6.060650 2.980618 0.000000 6 N 2.558286 5.328127 8.652939 3.067252 4.778790 7 N 5.894739 4.409365 6.301194 2.854039 1.349448 8 N 7.021689 4.379301 5.899073 4.806085 2.184865 9 N 9.336291 12.743148 15.636814 9.397481 11.005547 10 C 3.810270 2.874729 5.649383 1.403336 2.455594 11 C 2.833925 3.178321 6.334979 2.384096 3.805767 12 C 3.571661 2.854235 6.377879 2.394601 1.442819 13 C 4.970808 2.363281 4.122959 2.408258 2.826326 14 C 3.941894 4.250893 6.382277 2.780667 4.991022 15 C 1.746258 4.174455 7.790322 2.994627 4.267080 16 C 5.209357 1.354602 3.578785 3.715740 3.245931 17 C 6.186781 3.607645 3.603415 2.737069 3.675696 18 C 2.536477 6.229019 9.901701 4.314745 5.585744 19 C 6.509202 2.335197 2.338456 4.844551 4.294867 20 C 7.331958 4.101763 2.348859 4.120704 4.633159 21 C 5.793016 3.271772 5.799820 4.216025 1.341412 22 C 1.712941 5.979952 10.080692 5.057222 5.757330 23 C 7.445425 3.586459 1.336675 4.972972 4.867898 24 C 3.975788 7.584497 11.040486 5.086870 6.540927 25 C 7.002889 4.887441 6.174191 4.067866 2.081442 26 C 4.706736 8.675155 12.345880 6.451153 7.661582 27 C 4.956546 7.983939 10.953377 4.782863 6.621038 28 C 6.076322 9.932209 13.431552 7.357255 8.676483 29 C 6.272859 9.332715 12.159232 5.942843 7.769969 30 C 6.755393 10.233902 13.352547 7.144596 8.730324 31 C 8.179665 11.614687 14.600661 8.364016 9.967326 32 H 2.792409 2.472464 6.025991 3.293069 4.037716 33 H 3.303332 3.857512 7.406518 2.507873 2.072743 34 H 3.169666 2.281271 6.463655 3.333956 2.055635 35 H 4.363304 5.059658 6.959395 2.479573 5.162964 36 H 4.816427 4.101158 5.460793 3.045219 5.118613 37 H 3.888297 4.791606 7.055504 3.811650 5.899468 38 H 5.167508 4.507700 6.323505 0.971489 2.526776 39 H 6.374578 4.476615 4.488990 2.317875 3.960470 40 H 6.928542 2.574371 2.600508 5.812188 4.943310 41 H 8.276325 5.181071 2.585424 4.744633 5.475950 42 H 5.633983 2.842158 5.858152 4.859272 2.124447 43 H 2.446391 6.777890 11.034805 6.089529 6.556061 44 H 7.963439 5.883503 6.581740 4.669417 3.118779 45 H 4.441827 8.662350 12.595408 6.956170 7.902659 46 H 4.870833 7.354318 10.022034 3.849811 5.969130 47 H 6.780841 10.793597 14.427672 8.395639 9.579407 48 H 7.090953 9.799148 12.265858 6.094340 8.081553 6 7 8 9 10 6 N 0.000000 7 N 5.145212 0.000000 8 N 6.953114 2.253901 0.000000 9 N 7.581780 10.707003 12.765563 0.000000 10 C 3.173478 2.958218 4.397885 10.256517 0.000000 11 C 2.474840 4.455726 5.816945 9.991126 1.554432 12 C 3.490730 2.415833 3.593014 10.251637 1.542929 13 C 4.615776 3.286138 4.142117 11.689231 1.526499 14 C 2.990059 5.374937 6.882727 10.021627 2.537925 15 C 1.292539 4.919925 6.430642 8.837729 2.522903 16 C 5.491327 4.035687 4.178154 12.804610 2.561628 17 C 5.412861 3.660795 4.582301 12.055203 2.536776 18 C 1.374432 6.010552 7.737425 6.846398 4.364853 19 C 6.814836 4.933271 4.651590 14.095248 3.848416 20 C 6.750303 4.622476 5.022654 13.406417 3.826476 21 C 5.999766 2.197426 1.317535 12.251360 3.516516 22 C 2.307037 6.444830 7.862934 7.761713 4.736802 23 C 7.333446 5.158350 5.036487 14.345163 4.312709 24 C 2.443263 6.732453 8.622680 5.380339 5.458472 25 C 6.447709 1.320874 1.350913 11.837068 4.056110 26 C 3.728750 7.904249 9.699797 4.820853 6.746970 27 C 2.809278 6.539245 8.620399 4.824866 5.498642 28 C 4.857183 8.760678 10.644655 3.501677 7.832997 29 C 4.190077 7.547638 9.668106 3.505470 6.783421 30 C 5.047985 8.606349 10.635530 2.586755 7.854943 31 C 6.441301 9.736789 11.788572 1.158846 9.167935 32 H 3.319700 4.922794 5.896925 10.900326 2.134379 33 H 2.909109 2.705294 4.200730 9.251034 2.143930 34 H 3.867913 3.293514 3.914987 10.839241 2.193455 35 H 2.720779 5.304272 7.078483 9.196430 2.801428 36 H 4.015815 5.447930 6.776317 10.953539 2.747406 37 H 3.250288 6.383966 7.831556 10.110981 3.485782 38 H 3.746890 2.036876 4.139346 9.566773 1.925104 39 H 5.159741 3.642763 4.989390 11.333963 2.694546 40 H 7.560631 5.715290 5.095650 14.945298 4.708221 41 H 7.481189 5.255152 5.697069 13.805665 4.696339 42 H 6.292211 3.220948 2.145671 12.812321 3.903493 43 H 3.345504 7.277830 8.587970 7.736136 5.747270 44 H 7.188941 2.096222 2.141259 12.080136 4.891492 45 H 4.089824 8.308282 9.939779 5.621919 7.047280 46 H 2.420728 5.798237 7.946872 5.646216 4.708503 47 H 5.822746 9.705827 11.521642 3.477586 8.813999 48 H 4.817839 7.688256 9.876537 3.484272 7.105747 11 12 13 14 15 11 C 0.000000 12 C 2.536094 0.000000 13 C 2.513962 2.529981 0.000000 14 C 1.525982 3.883364 3.075139 0.000000 15 C 1.499434 2.848384 3.840481 2.479203 0.000000 16 C 3.191424 3.058246 1.389092 3.909784 4.485154 17 C 3.507325 3.672365 1.392158 3.540346 4.852300 18 C 3.656952 4.319953 5.840148 4.263054 2.212907 19 C 4.451916 4.370528 2.442433 4.914349 5.812746 20 C 4.684392 4.827917 2.431098 4.613171 6.105632 21 C 4.784218 2.525475 3.427829 5.995242 5.344405 22 C 3.902109 4.439819 6.124911 4.764586 2.429272 23 C 5.044538 5.084156 2.786292 5.182811 6.486514 24 C 4.910694 5.425697 6.957724 5.295631 3.569818 25 C 5.579651 3.458818 3.996925 6.491425 6.145178 26 C 6.142617 6.563074 8.253890 6.572037 4.715683 27 C 5.170641 5.661780 6.945586 5.314031 4.094227 28 C 7.323959 7.678774 9.341411 7.632712 5.956546 29 C 6.527179 6.921741 8.204003 6.576219 5.475937 30 C 7.495519 7.841198 9.325721 7.640768 6.280699 31 C 8.866450 9.159752 10.617252 8.940581 7.689625 32 H 1.091817 2.820116 2.613617 2.159270 2.111098 33 H 2.844133 1.088878 3.442794 4.141166 2.604761 34 H 2.704965 1.085620 2.907151 4.190310 2.956380 35 H 2.146692 4.129467 3.547061 1.086879 2.703860 36 H 2.164672 4.226068 2.705785 1.088875 3.430538 37 H 2.159278 4.684107 4.008903 1.088627 2.729975 38 H 3.214529 2.415009 2.689853 3.736487 3.735528 39 H 3.663893 3.919374 2.120756 3.475845 4.853939 40 H 5.181138 5.035300 3.415151 5.726745 6.468324 41 H 5.550568 5.747582 3.414243 5.281183 6.950898 42 H 4.924635 2.860589 3.742912 6.224844 5.468897 43 H 4.934934 5.301942 7.118590 5.809247 3.485741 44 H 6.437181 4.438200 4.779701 7.213888 7.007375 45 H 6.334702 6.749198 8.532903 6.887114 4.846661 46 H 4.504390 5.060006 6.089659 4.540474 3.675205 47 H 8.266175 8.583564 10.328175 8.610111 6.854611 48 H 6.983983 7.353152 8.443809 6.895500 6.103395 16 17 18 19 20 16 C 0.000000 17 C 2.364628 0.000000 18 C 6.597131 6.725740 0.000000 19 C 1.379960 2.778610 7.952293 0.000000 20 C 2.747329 1.387430 8.063041 2.418840 0.000000 21 C 3.351861 4.234376 6.748586 4.097855 4.859005 22 C 6.614490 7.205892 1.368302 7.964164 8.474054 23 C 2.359126 2.381186 8.578608 1.383577 1.382452 24 C 7.851022 7.686733 1.466395 9.198504 9.057713 25 C 4.468150 4.205379 7.286271 5.073413 4.835692 26 C 9.066259 9.045164 2.504598 10.428585 10.412798 27 C 8.021972 7.441194 2.469632 9.318660 8.814187 28 C 10.244313 10.022585 3.769319 11.598551 11.402195 29 C 9.329567 8.597155 3.745970 10.608201 9.957948 30 C 10.369051 9.828772 4.259678 11.686894 11.202646 31 C 11.705255 11.037996 5.687561 13.007603 12.400475 32 H 2.779355 3.778252 4.309155 3.980537 4.742821 33 H 4.113287 4.462756 3.539409 5.440937 5.715505 34 H 2.959482 4.228245 4.535913 4.256229 5.236376 35 H 4.623533 3.780154 4.029693 5.642358 4.954072 36 H 3.479395 2.884297 5.318929 4.248521 3.755565 37 H 4.631053 4.524886 4.324018 5.576908 5.481890 38 H 3.945496 2.884701 4.862874 4.997682 4.188231 39 H 3.339210 1.079843 6.494523 3.858350 2.146335 40 H 2.146686 3.857331 8.617655 1.078771 3.400343 41 H 3.826771 2.160068 8.822524 3.388347 1.079592 42 H 3.285697 4.728548 6.963984 3.968961 5.248349 43 H 7.524064 8.239363 2.208063 8.864442 9.494602 44 H 5.336252 4.721976 8.036277 5.809265 5.234950 45 H 9.203286 9.447692 2.734858 10.568836 10.790120 46 H 7.247361 6.472896 2.648016 8.498910 7.834846 47 H 11.179963 11.054362 4.644699 12.543414 12.432902 48 H 9.656695 8.669401 4.611234 10.879091 9.995131 21 22 23 24 25 21 C 0.000000 22 C 6.745192 0.000000 23 C 4.778305 8.782050 0.000000 24 C 7.763591 2.535752 9.712867 0.000000 25 C 2.081494 7.638866 5.217125 8.009857 0.000000 26 C 8.820274 3.032675 11.016643 1.397582 9.142162 27 C 7.922165 3.760497 9.642637 1.397873 7.815776 28 C 9.865361 4.410966 12.102752 2.416174 9.977953 29 C 9.068866 4.941793 10.862304 2.415657 8.774491 30 C 9.983592 5.210759 12.039175 2.793587 9.815755 31 C 11.218227 6.615598 13.299002 4.221495 10.901782 32 H 4.762578 4.226425 4.799855 5.678223 5.904644 33 H 3.249163 3.765846 6.098924 4.518236 3.874414 34 H 2.649987 4.326254 5.221636 5.792498 4.125067 35 H 6.304208 4.823374 5.750791 4.811244 6.487925 36 H 5.987368 5.786379 4.335024 6.342254 6.425129 37 H 6.864276 4.694038 5.926327 5.366001 7.510332 38 H 3.753078 5.593592 5.063046 5.527121 3.239698 39 H 4.741468 7.167238 3.366892 7.286157 4.324844 40 H 4.519371 8.480256 2.154812 9.926971 5.740311 41 H 5.714171 9.337349 2.134525 9.721157 5.380500 42 H 1.077261 6.753722 4.902207 8.097301 3.138396 43 H 7.462482 1.076129 9.747350 2.941396 8.425240 44 H 3.121572 8.497472 5.740524 8.630596 1.076807 45 H 8.972769 2.740036 11.273791 2.154467 9.517987 46 H 7.300639 4.010361 8.726899 2.136054 7.084450 47 H 10.725907 5.075480 13.096791 3.397075 10.898139 48 H 9.395678 5.878645 11.001650 3.396556 8.872986 26 27 28 29 30 26 C 0.000000 27 C 2.407753 0.000000 28 C 1.381290 2.781185 0.000000 29 C 2.779155 1.382113 2.417293 0.000000 30 C 2.405709 2.406786 1.398090 1.397099 0.000000 31 C 3.710648 3.713329 2.447739 2.449705 1.427910 32 H 6.805137 6.105897 8.062579 7.479741 8.363916 33 H 5.614028 4.774824 6.686517 5.996993 6.856883 34 H 6.815140 6.253128 8.028375 7.555866 8.360756 35 H 6.143747 4.582414 7.071117 5.760730 6.913115 36 H 7.640237 6.273590 8.679761 7.499929 8.624452 37 H 6.526093 5.532704 7.610702 6.774578 7.725188 38 H 6.851370 5.149764 7.686246 6.211436 7.413370 39 H 8.672956 6.862752 9.543043 7.927213 9.217365 40 H 11.099902 10.153417 12.318120 11.469733 12.494076 41 H 11.100086 9.348467 12.016467 10.413637 11.709961 42 H 9.086617 8.419852 10.214685 9.624818 10.465241 43 H 2.928502 4.303650 4.260808 5.304711 5.293507 44 H 9.765623 8.292551 10.497348 9.137960 10.214161 45 H 1.081350 3.392333 2.127645 3.860413 3.380746 46 H 3.380105 1.080165 3.861187 2.146204 3.392116 47 H 2.142470 3.861607 1.080455 3.394465 2.148204 48 H 3.859691 2.142543 3.394539 1.080562 2.147099 31 32 33 34 35 31 C 0.000000 32 H 9.760612 0.000000 33 H 8.163847 3.346686 0.000000 34 H 9.721855 2.578873 1.773921 0.000000 35 H 8.150766 3.051898 4.180947 4.655780 0.000000 36 H 9.893965 2.513533 4.699045 4.534633 1.772311 37 H 9.028219 2.486289 4.876011 4.819452 1.769389 38 H 8.572148 4.020713 2.507967 3.471963 3.425678 39 H 10.358956 4.207976 4.492526 4.671851 3.396167 40 H 13.840856 4.534523 6.117092 4.719495 6.540670 41 H 12.844248 5.701177 6.568167 6.242385 5.484590 42 H 11.748324 4.670684 3.646873 2.548599 6.688962 43 H 6.628606 5.162126 4.592429 5.091076 5.880066 44 H 11.208560 6.839633 4.758902 5.172638 7.102267 45 H 4.573369 6.845803 5.841858 6.831435 6.615815 46 H 4.592887 5.520033 4.279474 5.762565 3.717186 47 H 2.663042 8.945986 7.581058 8.864687 8.090927 48 H 2.666201 7.998914 6.477016 8.093998 5.973350 36 37 38 39 40 36 H 0.000000 37 H 1.769046 0.000000 38 H 3.905141 4.776307 0.000000 39 H 2.938460 4.514725 2.440058 0.000000 40 H 5.097586 6.274035 5.961978 4.937025 0.000000 41 H 4.371410 6.138985 4.754340 2.501451 4.281913 42 H 6.221257 6.982159 4.558977 5.387166 4.154148 43 H 6.828998 5.665998 6.572182 8.222575 9.312709 44 H 7.099569 8.266938 3.759938 4.692803 6.502567 45 H 7.967433 6.748189 7.385001 9.186241 11.153173 46 H 5.423354 4.901393 4.239062 5.839640 9.384471 47 H 9.671188 8.529085 8.714707 10.600281 13.226408 48 H 7.727912 7.173270 6.293326 7.895298 11.796762 41 42 43 44 45 41 H 0.000000 42 H 6.186803 0.000000 43 H 10.377537 7.400797 0.000000 44 H 5.587253 4.150277 9.287709 0.000000 45 H 11.548004 9.115767 2.277640 10.219988 0.000000 46 H 8.324667 7.862612 4.759801 7.533648 4.277320 47 H 13.067827 11.029168 4.717806 11.425540 2.454409 48 H 10.346656 10.043118 6.320732 9.120837 4.940921 46 47 48 46 H 0.000000 47 H 4.941633 0.000000 48 H 2.482546 4.283779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878354 0.0631427 0.0608726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1259646079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3121.0860936876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01049 SCF Done: E(RPW6B95D3) = -1797.55889853 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30190 -24.91698 -24.90721 -19.32228 -14.58097 Alpha occ. eigenvalues -- -14.51912 -14.48845 -14.48721 -14.48134 -10.41085 Alpha occ. eigenvalues -- -10.40722 -10.39548 -10.38445 -10.38355 -10.36541 Alpha occ. eigenvalues -- -10.36350 -10.35837 -10.35797 -10.35746 -10.34893 Alpha occ. eigenvalues -- -10.34258 -10.33863 -10.33593 -10.33504 -10.33180 Alpha occ. eigenvalues -- -10.32861 -10.32815 -10.32754 -10.32383 -10.32178 Alpha occ. eigenvalues -- -10.29900 -8.08935 -6.02604 -6.02263 -6.02004 Alpha occ. eigenvalues -- -1.27451 -1.27035 -1.12774 -1.07343 -1.00787 Alpha occ. eigenvalues -- -0.94683 -0.94310 -0.90850 -0.90701 -0.88287 Alpha occ. eigenvalues -- -0.85350 -0.83395 -0.82489 -0.79821 -0.79124 Alpha occ. eigenvalues -- -0.79069 -0.77089 -0.75326 -0.69741 -0.68034 Alpha occ. eigenvalues -- -0.66308 -0.66204 -0.66081 -0.64926 -0.62992 Alpha occ. eigenvalues -- -0.62281 -0.61017 -0.58965 -0.58135 -0.56955 Alpha occ. eigenvalues -- -0.56325 -0.55851 -0.54292 -0.53827 -0.51962 Alpha occ. eigenvalues -- -0.51681 -0.50727 -0.49918 -0.49435 -0.49212 Alpha occ. eigenvalues -- -0.48450 -0.47792 -0.46999 -0.46713 -0.46102 Alpha occ. eigenvalues -- -0.45517 -0.45436 -0.45217 -0.44975 -0.44205 Alpha occ. eigenvalues -- -0.43242 -0.42264 -0.42034 -0.41153 -0.40913 Alpha occ. eigenvalues -- -0.39535 -0.39382 -0.38796 -0.38495 -0.38163 Alpha occ. eigenvalues -- -0.37968 -0.37730 -0.37480 -0.37090 -0.36542 Alpha occ. eigenvalues -- -0.35334 -0.34621 -0.32168 -0.31333 -0.31196 Alpha occ. eigenvalues -- -0.30917 -0.29853 -0.29303 -0.28905 -0.28555 Alpha occ. eigenvalues -- -0.27794 -0.26465 -0.24248 Alpha virt. eigenvalues -- -0.05784 -0.02292 -0.00944 -0.00675 0.00141 Alpha virt. eigenvalues -- 0.00639 0.02093 0.04211 0.04605 0.05328 Alpha virt. eigenvalues -- 0.09076 0.09614 0.10762 0.11578 0.11695 Alpha virt. eigenvalues -- 0.13177 0.13429 0.13926 0.14614 0.15403 Alpha virt. eigenvalues -- 0.15595 0.15918 0.16137 0.16522 0.17379 Alpha virt. eigenvalues -- 0.18010 0.18097 0.18365 0.19231 0.19337 Alpha virt. eigenvalues -- 0.19748 0.20364 0.21240 0.21722 0.22058 Alpha virt. eigenvalues -- 0.22495 0.22973 0.23148 0.24497 0.25517 Alpha virt. eigenvalues -- 0.26170 0.26400 0.26869 0.28056 0.28428 Alpha virt. eigenvalues -- 0.29916 0.30832 0.31197 0.31529 0.33275 Alpha virt. eigenvalues -- 0.33808 0.34371 0.35205 0.36248 0.37753 Alpha virt. eigenvalues -- 0.38765 0.39023 0.39714 0.41100 0.41280 Alpha virt. eigenvalues -- 0.44398 0.44685 0.44862 0.46240 0.49006 Alpha virt. eigenvalues -- 0.49553 0.50636 0.50814 0.51498 0.52479 Alpha virt. eigenvalues -- 0.52628 0.52649 0.53243 0.53799 0.54593 Alpha virt. eigenvalues -- 0.54839 0.55438 0.55633 0.55944 0.56834 Alpha virt. eigenvalues -- 0.57089 0.57898 0.58326 0.58856 0.59066 Alpha virt. eigenvalues -- 0.59192 0.59647 0.60053 0.60380 0.60936 Alpha virt. eigenvalues -- 0.61696 0.61926 0.62676 0.62931 0.63839 Alpha virt. eigenvalues -- 0.64275 0.65378 0.66005 0.66271 0.66592 Alpha virt. eigenvalues -- 0.66786 0.67191 0.67228 0.67741 0.68686 Alpha virt. eigenvalues -- 0.69375 0.70773 0.71730 0.72312 0.73502 Alpha virt. eigenvalues -- 0.73553 0.74161 0.75150 0.76132 0.76478 Alpha virt. eigenvalues -- 0.77277 0.77968 0.78867 0.79272 0.79545 Alpha virt. eigenvalues -- 0.79816 0.80024 0.80640 0.81445 0.81670 Alpha virt. eigenvalues -- 0.82559 0.83054 0.83301 0.83964 0.84100 Alpha virt. eigenvalues -- 0.84540 0.84839 0.85197 0.86326 0.87001 Alpha virt. eigenvalues -- 0.87512 0.87694 0.88466 0.88808 0.89177 Alpha virt. eigenvalues -- 0.89480 0.90191 0.91124 0.91176 0.91741 Alpha virt. eigenvalues -- 0.92856 0.94234 0.94400 0.95677 0.96277 Alpha virt. eigenvalues -- 0.96498 0.97172 0.98343 0.99064 0.99841 Alpha virt. eigenvalues -- 1.00721 1.00825 1.01897 1.02439 1.02930 Alpha virt. eigenvalues -- 1.04597 1.05141 1.05944 1.07900 1.09491 Alpha virt. eigenvalues -- 1.10875 1.12234 1.13013 1.14000 1.15021 Alpha virt. eigenvalues -- 1.16113 1.16278 1.17652 1.18028 1.18708 Alpha virt. eigenvalues -- 1.19486 1.20535 1.21884 1.22546 1.23112 Alpha virt. eigenvalues -- 1.23895 1.24173 1.25381 1.25995 1.27138 Alpha virt. eigenvalues -- 1.28239 1.29710 1.30500 1.31354 1.31841 Alpha virt. eigenvalues -- 1.32483 1.33422 1.35105 1.35992 1.36498 Alpha virt. eigenvalues -- 1.37208 1.37532 1.37633 1.38150 1.38840 Alpha virt. eigenvalues -- 1.39221 1.39428 1.39805 1.40312 1.41769 Alpha virt. eigenvalues -- 1.43777 1.44066 1.44360 1.45491 1.46061 Alpha virt. eigenvalues -- 1.46956 1.48515 1.49012 1.50135 1.50501 Alpha virt. eigenvalues -- 1.52007 1.52287 1.53199 1.54294 1.54806 Alpha virt. eigenvalues -- 1.57599 1.59672 1.62093 1.62699 1.63207 Alpha virt. eigenvalues -- 1.64833 1.65975 1.67824 1.69183 1.70579 Alpha virt. eigenvalues -- 1.72746 1.73656 1.75149 1.75351 1.75560 Alpha virt. eigenvalues -- 1.76864 1.77168 1.77395 1.79085 1.79919 Alpha virt. eigenvalues -- 1.80532 1.80881 1.81656 1.81850 1.82663 Alpha virt. eigenvalues -- 1.83165 1.83483 1.85094 1.86067 1.86460 Alpha virt. eigenvalues -- 1.87740 1.88924 1.89469 1.90370 1.91817 Alpha virt. eigenvalues -- 1.92003 1.92935 1.93177 1.93412 1.93653 Alpha virt. eigenvalues -- 1.93783 1.94500 1.95901 1.96198 1.96696 Alpha virt. eigenvalues -- 1.97199 1.97958 1.98601 1.99378 2.00151 Alpha virt. eigenvalues -- 2.00899 2.01731 2.02308 2.04480 2.05446 Alpha virt. eigenvalues -- 2.05927 2.06216 2.06721 2.07009 2.08245 Alpha virt. eigenvalues -- 2.09511 2.10199 2.10630 2.11132 2.12065 Alpha virt. eigenvalues -- 2.12871 2.13190 2.15579 2.15592 2.16545 Alpha virt. eigenvalues -- 2.18860 2.19396 2.21339 2.22367 2.22919 Alpha virt. eigenvalues -- 2.24084 2.24802 2.24997 2.25787 2.26220 Alpha virt. eigenvalues -- 2.27099 2.27697 2.28121 2.28888 2.29131 Alpha virt. eigenvalues -- 2.29900 2.31245 2.31402 2.33272 2.33770 Alpha virt. eigenvalues -- 2.35471 2.35677 2.35868 2.37419 2.37989 Alpha virt. eigenvalues -- 2.39233 2.40117 2.40382 2.41106 2.41739 Alpha virt. eigenvalues -- 2.42257 2.44389 2.45203 2.45598 2.46698 Alpha virt. eigenvalues -- 2.47651 2.48802 2.49265 2.49789 2.50593 Alpha virt. eigenvalues -- 2.50972 2.52654 2.53610 2.53741 2.55543 Alpha virt. eigenvalues -- 2.56726 2.57228 2.57957 2.58167 2.58507 Alpha virt. eigenvalues -- 2.59132 2.59547 2.59955 2.61128 2.61782 Alpha virt. eigenvalues -- 2.62266 2.64096 2.64415 2.65484 2.66173 Alpha virt. eigenvalues -- 2.67230 2.68685 2.69109 2.69316 2.69705 Alpha virt. eigenvalues -- 2.72419 2.73108 2.74500 2.75741 2.76278 Alpha virt. eigenvalues -- 2.76808 2.78079 2.79324 2.79979 2.82173 Alpha virt. eigenvalues -- 2.83227 2.83386 2.84362 2.86495 2.89038 Alpha virt. eigenvalues -- 2.89698 2.91346 2.91851 2.93157 2.95085 Alpha virt. eigenvalues -- 2.97702 2.98398 3.01825 3.04824 3.05425 Alpha virt. eigenvalues -- 3.06011 3.06840 3.09051 3.10224 3.12523 Alpha virt. eigenvalues -- 3.13922 3.17900 3.19214 3.19276 3.19813 Alpha virt. eigenvalues -- 3.24305 3.25816 3.26391 3.30700 3.32184 Alpha virt. eigenvalues -- 3.35612 3.36150 3.38631 3.40006 3.45952 Alpha virt. eigenvalues -- 3.46569 3.47204 3.47860 3.50069 3.52016 Alpha virt. eigenvalues -- 3.53392 3.55932 3.57221 3.77922 3.81311 Alpha virt. eigenvalues -- 3.83400 3.95488 4.02446 4.05278 4.07718 Alpha virt. eigenvalues -- 4.08688 4.09578 4.13451 4.14269 4.15280 Alpha virt. eigenvalues -- 4.17278 4.18329 4.23200 4.27804 4.31966 Alpha virt. eigenvalues -- 4.35494 4.36681 4.41129 4.41407 4.42850 Alpha virt. eigenvalues -- 4.43746 4.48146 4.51795 4.60154 4.62787 Alpha virt. eigenvalues -- 4.63680 4.76137 4.85594 4.89942 5.33269 Alpha virt. eigenvalues -- 5.76441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341825 -0.000088 -0.000000 -0.000003 0.000068 -0.086746 2 F -0.000088 9.117672 -0.000001 0.000017 -0.002074 -0.000000 3 F -0.000000 -0.000001 9.089282 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000017 0.000000 8.220514 -0.005184 0.003427 5 N 0.000068 -0.002074 -0.000000 -0.005184 6.748267 0.000020 6 N -0.086746 -0.000000 -0.000000 0.003427 0.000020 6.891675 7 N -0.000003 -0.000007 -0.000000 -0.013500 0.263265 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075908 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003297 -0.000040 0.000000 0.220663 -0.040304 -0.003668 11 C -0.062433 -0.004975 -0.000000 -0.063028 0.003848 -0.064427 12 C 0.002935 -0.000386 0.000000 -0.045545 0.240841 -0.004358 13 C -0.000253 -0.059462 0.000025 -0.056843 -0.012204 0.000052 14 C 0.003521 0.000077 -0.000000 -0.004005 -0.000094 -0.007538 15 C 0.299533 -0.000044 0.000000 -0.004452 0.000485 0.447528 16 C -0.000064 0.266535 0.003425 0.003451 -0.000310 -0.000002 17 C 0.000004 0.003065 0.003284 -0.008579 0.000472 0.000003 18 C -0.081769 -0.000000 -0.000000 0.000357 -0.000006 0.429716 19 C -0.000001 -0.038927 -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 0.001124 0.000000 -0.000218 0.384432 -0.000000 22 C 0.318092 0.000000 0.000000 -0.000013 -0.000001 -0.112429 23 C -0.000000 0.002582 0.287569 -0.000017 0.000014 0.000000 24 C 0.003694 -0.000000 -0.000000 0.000024 -0.000000 -0.068121 25 C 0.000000 -0.000003 0.000000 0.000203 -0.106793 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.005066 27 C 0.000154 -0.000000 0.000000 -0.000124 0.000000 -0.009725 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 -0.001256 0.010397 0.000000 0.003333 0.000017 0.003989 33 H -0.001843 0.000218 0.000000 -0.000595 -0.035543 0.002432 34 H 0.002756 0.009761 0.000000 0.003830 -0.030775 0.000243 35 H 0.000289 -0.000001 -0.000000 0.007995 -0.000002 0.008836 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 0.288473 -0.007021 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 -0.043223 0.000000 43 H -0.029559 0.000000 -0.000000 -0.000000 0.000000 0.004374 44 H 0.000000 -0.000000 0.000000 0.000004 0.005301 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 0.018291 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 -0.003297 -0.062433 0.002935 2 F -0.000007 0.000040 0.000000 -0.000040 -0.004975 -0.000386 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013500 -0.000010 -0.000000 0.220663 -0.063028 -0.045545 5 N 0.263265 -0.075908 0.000000 -0.040304 0.003848 0.240841 6 N 0.000002 0.000000 -0.000000 -0.003668 -0.064427 -0.004358 7 N 6.829500 -0.063885 -0.000000 0.000344 0.000094 -0.058695 8 N -0.063885 6.751214 0.000000 -0.000144 0.000000 0.005895 9 N -0.000000 0.000000 6.713988 -0.000000 0.000000 0.000000 10 C 0.000344 -0.000144 -0.000000 4.970666 0.350385 0.336211 11 C 0.000094 0.000000 0.000000 0.350385 5.103694 -0.052340 12 C -0.058695 0.005895 0.000000 0.336211 -0.052340 5.023907 13 C -0.001366 -0.000808 -0.000000 0.281910 -0.065765 -0.068298 14 C -0.000002 0.000000 -0.000000 -0.043540 0.364058 0.005574 15 C -0.000022 0.000000 0.000000 -0.040441 0.324884 -0.008571 16 C 0.000082 -0.000361 0.000000 -0.048090 0.000229 -0.006809 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 0.486932 -0.000000 0.002236 -0.000012 -0.000001 0.000000 44 H -0.000000 0.522436 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002236 -0.000000 0.561178 -0.000139 -0.004831 0.000016 46 H -0.000012 -0.000000 -0.000139 0.550189 0.000015 -0.004857 47 H -0.000001 0.000000 -0.004831 0.000015 0.546316 -0.000141 48 H 0.000000 0.000000 0.000016 -0.004857 -0.000141 0.548696 Mulliken charges: 1 1 S 0.293303 2 F -0.307433 3 F -0.300710 4 O -0.571826 5 N -0.287643 6 N -0.459387 7 N -0.320397 8 N -0.507965 9 N -0.520177 10 C 0.205420 11 C -0.115728 12 C -0.076805 13 C 0.013147 14 C -0.326881 15 C 0.038007 16 C 0.321854 17 C -0.130233 18 C 0.246943 19 C -0.201581 20 C -0.158232 21 C 0.290567 22 C -0.357653 23 C 0.350667 24 C 0.059659 25 C 0.224533 26 C -0.131937 27 C -0.124118 28 C -0.094089 29 C -0.087624 30 C 0.044182 31 C 0.258076 32 H 0.140261 33 H 0.177570 34 H 0.163014 35 H 0.142468 36 H 0.124832 37 H 0.128696 38 H 0.338318 39 H 0.141267 40 H 0.155524 41 H 0.141862 42 H 0.175274 43 H 0.180915 44 H 0.152348 45 H 0.135345 46 H 0.142301 47 H 0.147791 48 H 0.146279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293303 2 F -0.307433 3 F -0.300710 4 O -0.233508 5 N -0.287643 6 N -0.459387 7 N -0.320397 8 N -0.507965 9 N -0.520177 10 C 0.205420 11 C 0.024533 12 C 0.263780 13 C 0.013147 14 C 0.069114 15 C 0.038007 16 C 0.321854 17 C 0.011034 18 C 0.246943 19 C -0.046058 20 C -0.016370 21 C 0.465840 22 C -0.176738 23 C 0.350667 24 C 0.059659 25 C 0.376881 26 C 0.003408 27 C 0.018183 28 C 0.053703 29 C 0.058655 30 C 0.044182 31 C 0.258076 Electronic spatial extent (au): = 17097.8941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8896 Y= -3.4515 Z= 5.2418 Tot= 7.9560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0732 YY= -188.7730 ZZ= -165.2322 XY= -3.9147 XZ= 27.2046 YZ= -5.6723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3804 YY= 12.9198 ZZ= 36.4606 XY= -3.9147 XZ= 27.2046 YZ= -5.6723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -587.8896 YYY= 13.4248 ZZZ= -38.2528 XYY= 9.1996 XXY= -143.4142 XXZ= 222.2063 XZZ= -27.7872 YZZ= 10.5923 YYZ= -35.5188 XYZ= 25.7723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25119.3135 YYYY= -2698.6238 ZZZZ= -1962.2351 XXXY= -563.8067 XXXZ= 1698.9895 YYYX= 402.3662 YYYZ= 42.4203 ZZZX= 75.5364 ZZZY= 130.8934 XXYY= -3781.3987 XXZZ= -3366.7568 YYZZ= -786.2253 XXYZ= 86.7764 YYXZ= 72.7551 ZZXY= -5.2087 N-N= 3.121086093688D+03 E-N=-1.044580092641D+04 KE= 1.783988783027D+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 0.001137049 0.000507137 -0.001325228 2 9 -0.000334596 0.000058560 -0.001593680 3 9 -0.002416506 -0.000228052 -0.000657346 4 8 0.001254945 0.001368167 -0.001649011 5 7 -0.002038592 0.000882816 0.000822922 6 7 0.000899223 0.000477880 -0.001896714 7 7 -0.001016272 0.001229692 0.000472286 8 7 -0.000534068 0.001239723 -0.001054305 9 7 0.001377833 0.000460859 -0.000676051 10 6 -0.001214119 -0.000870342 0.001918999 11 6 -0.000507364 -0.000047252 0.000563090 12 6 0.000418686 -0.001271655 0.000792909 13 6 0.000281357 0.000155923 -0.000519170 14 6 -0.000244793 -0.000033496 0.000418330 15 6 -0.001720775 -0.000717334 0.002381959 16 6 0.000375238 -0.000322881 0.001935034 17 6 0.000570128 0.000028853 0.000212685 18 6 0.000224256 -0.000070235 0.000627972 19 6 -0.000822339 0.000024399 -0.000027909 20 6 -0.000990560 0.000074844 -0.000832339 21 6 0.002159604 -0.004132408 0.002382395 22 6 -0.000129809 -0.000224219 0.000141781 23 6 0.003548491 0.000270592 0.001071860 24 6 -0.000725978 -0.000082626 0.000261629 25 6 0.001034263 0.001421612 -0.002838654 26 6 0.000551893 -0.000396578 0.001250242 27 6 0.000461796 0.000143138 -0.000265685 28 6 0.001235313 -0.000046730 0.000804593 29 6 -0.000273780 0.000581869 -0.002128028 30 6 -0.000239781 -0.000094200 0.000168600 31 6 -0.002342119 -0.000719051 0.000948859 32 1 0.000440825 -0.000022353 -0.000509111 33 1 -0.000342553 0.000344407 0.000437390 34 1 0.000248788 0.000329765 -0.000230353 35 1 -0.000108744 -0.000434621 -0.000386426 36 1 0.000130592 -0.000063176 -0.000063789 37 1 -0.000138948 0.000121528 0.000025156 38 1 -0.000530227 -0.000268930 -0.000451247 39 1 -0.000578182 0.000091008 -0.000352240 40 1 0.000097500 -0.000072718 0.000256065 41 1 0.000315307 0.000030380 -0.000219327 42 1 0.000297984 -0.000035692 0.000076482 43 1 -0.000002373 -0.000105556 0.000305974 44 1 0.000074231 0.000112655 -0.000281770 45 1 0.000184101 0.000255476 -0.000338484 46 1 0.000754781 0.000306636 -0.000405597 47 1 -0.000392223 -0.000200523 0.000448115 48 1 -0.000429485 -0.000057287 -0.000022863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004132408 RMS 0.000975424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581189 RMS 0.000605446 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=-4.51607611D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05858138 RMS(Int)= 0.00061627 Iteration 2 RMS(Cart)= 0.00123935 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00094 0.00000 -0.00299 -0.00299 3.29696 R2 3.23699 -0.00098 0.00000 -0.00329 -0.00329 3.23370 R3 2.55983 -0.00162 0.00000 -0.00300 -0.00300 2.55682 R4 2.52595 0.00251 0.00000 0.00433 0.00433 2.53028 R5 2.65192 0.00240 0.00000 0.00533 0.00533 2.65725 R6 1.83585 -0.00011 0.00000 -0.00021 -0.00021 1.83564 R7 2.55009 0.00160 0.00000 0.00254 0.00255 2.55263 R8 2.72653 0.00068 0.00000 0.00172 0.00172 2.72826 R9 2.53490 -0.00218 0.00000 -0.00398 -0.00398 2.53092 R10 2.44255 0.00240 0.00000 0.00366 0.00366 2.44621 R11 2.59730 0.00139 0.00000 0.00296 0.00296 2.60026 R12 2.49609 -0.00080 0.00000 -0.00133 -0.00133 2.49476 R13 2.48978 0.00358 0.00000 0.00594 0.00594 2.49572 R14 2.55286 0.00141 0.00000 0.00287 0.00287 2.55573 R15 2.18990 0.00160 0.00000 0.00125 0.00125 2.19115 R16 2.93745 0.00055 0.00000 0.00201 0.00201 2.93946 R17 2.91571 0.00053 0.00000 0.00189 0.00189 2.91760 R18 2.88466 0.00010 0.00000 0.00035 0.00035 2.88501 R19 2.88369 0.00023 0.00000 0.00077 0.00077 2.88446 R20 2.83352 0.00064 0.00000 0.00197 0.00197 2.83549 R21 2.06324 -0.00061 0.00000 -0.00176 -0.00176 2.06147 R22 2.05768 -0.00023 0.00000 -0.00065 -0.00065 2.05703 R23 2.05153 -0.00040 0.00000 -0.00113 -0.00113 2.05040 R24 2.62500 0.00036 0.00000 0.00076 0.00076 2.62576 R25 2.63080 0.00058 0.00000 0.00126 0.00126 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 0.00013 0.00000 0.00026 0.00026 2.60801 R30 2.62186 0.00021 0.00000 0.00046 0.00046 2.62232 R31 2.04061 -0.00013 0.00000 -0.00035 -0.00035 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 2.77154 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00013 0.00000 0.00037 0.00037 2.03895 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 2.03566 R39 2.03359 0.00024 0.00000 0.00065 0.00065 2.03424 R40 2.64105 0.00102 0.00000 0.00221 0.00221 2.64326 R41 2.64160 0.00137 0.00000 0.00296 0.00296 2.64455 R42 2.03487 0.00027 0.00000 0.00074 0.00074 2.03561 R43 2.61026 -0.00027 0.00000 -0.00054 -0.00054 2.60972 R44 2.04346 -0.00040 0.00000 -0.00112 -0.00112 2.04233 R45 2.61182 -0.00048 0.00000 -0.00101 -0.00101 2.61081 R46 2.04122 -0.00042 0.00000 -0.00118 -0.00118 2.04004 R47 2.64201 0.00106 0.00000 0.00233 0.00233 2.64434 R48 2.04176 -0.00009 0.00000 -0.00024 -0.00024 2.04153 R49 2.64013 0.00071 0.00000 0.00154 0.00154 2.64168 R50 2.04197 -0.00001 0.00000 -0.00003 -0.00003 2.04194 R51 2.69836 -0.00102 0.00000 -0.00247 -0.00247 2.69589 A1 1.55705 0.00100 0.00000 0.00294 0.00294 1.56000 A2 1.86585 0.00007 0.00000 0.00045 0.00045 1.86630 A3 2.09040 0.00024 0.00000 0.00157 0.00156 2.09196 A4 1.91108 0.00052 0.00000 0.00161 0.00160 1.91268 A5 2.27190 -0.00075 0.00000 -0.00238 -0.00238 2.26951 A6 1.95667 -0.00079 0.00000 -0.00183 -0.00182 1.95484 A7 1.78755 0.00151 0.00000 0.00509 0.00509 1.79265 A8 1.78933 0.00111 0.00000 0.00647 0.00646 1.79579 A9 1.87296 0.00055 0.00000 0.00548 0.00548 1.87844 A10 1.89613 0.00010 0.00000 0.00187 0.00187 1.89800 A11 1.92852 -0.00047 0.00000 -0.00409 -0.00408 1.92444 A12 1.91860 -0.00038 0.00000 -0.00144 -0.00144 1.91715 A13 1.90877 -0.00007 0.00000 -0.00153 -0.00153 1.90724 A14 1.93774 0.00028 0.00000 -0.00010 -0.00011 1.93763 A15 1.93643 0.00025 0.00000 0.00370 0.00367 1.94010 A16 1.94420 0.00015 0.00000 0.00453 0.00451 1.94871 A17 1.85362 -0.00007 0.00000 -0.00213 -0.00212 1.85150 A18 1.92088 0.00006 0.00000 0.00308 0.00305 1.92393 A19 1.92053 -0.00038 0.00000 -0.00749 -0.00749 1.91304 A20 1.88643 -0.00004 0.00000 -0.00226 -0.00225 1.88418 A21 1.93059 -0.00012 0.00000 -0.00028 -0.00028 1.93031 A22 1.90440 -0.00035 0.00000 -0.00344 -0.00344 1.90096 A23 1.88404 0.00004 0.00000 -0.00048 -0.00048 1.88356 A24 1.88240 0.00055 0.00000 0.00501 0.00501 1.88741 A25 1.95383 0.00007 0.00000 0.00112 0.00112 1.95495 A26 1.90817 -0.00021 0.00000 -0.00214 -0.00215 1.90602 A27 2.14462 -0.00052 0.00000 -0.00215 -0.00215 2.14248 A28 2.10579 0.00048 0.00000 0.00183 0.00183 2.10762 A29 2.03274 0.00005 0.00000 0.00031 0.00031 2.03306 A30 1.90829 0.00089 0.00000 0.00626 0.00626 1.91454 A31 1.93107 0.00005 0.00000 -0.00004 -0.00005 1.93102 A32 1.92384 -0.00026 0.00000 -0.00203 -0.00203 1.92180 A33 1.90398 -0.00040 0.00000 -0.00172 -0.00172 1.90226 A34 1.89968 -0.00024 0.00000 -0.00080 -0.00080 1.89888 A35 1.89658 -0.00005 0.00000 -0.00174 -0.00174 1.89484 A36 1.98693 -0.00043 0.00000 -0.00107 -0.00108 1.98585 A37 2.11995 -0.00017 0.00000 -0.00094 -0.00096 2.11899 A38 2.17619 0.00060 0.00000 0.00214 0.00212 2.17832 A39 2.07575 -0.00013 0.00000 -0.00055 -0.00055 2.07520 A40 2.04703 0.00014 0.00000 0.00055 0.00055 2.04758 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 0.00405 0.00405 2.05674 A44 2.10116 -0.00068 0.00000 -0.00431 -0.00431 2.09685 A45 1.99879 0.00024 0.00000 0.00104 0.00104 1.99983 A46 2.07013 0.00121 0.00000 0.00479 0.00479 2.07492 A47 2.21421 -0.00144 0.00000 -0.00580 -0.00580 2.20841 A48 2.04595 -0.00031 0.00000 -0.00143 -0.00143 2.04452 A49 2.11451 -0.00009 0.00000 -0.00083 -0.00083 2.11368 A50 2.12272 0.00040 0.00000 0.00226 0.00226 2.12498 A51 2.06925 -0.00044 0.00000 -0.00192 -0.00192 2.06733 A52 2.12456 -0.00015 0.00000 -0.00137 -0.00137 2.12319 A53 2.08938 0.00059 0.00000 0.00329 0.00329 2.09267 A54 1.92873 -0.00123 0.00000 -0.00510 -0.00511 1.92362 A55 2.13825 0.00037 0.00000 0.00103 0.00103 2.13928 A56 2.21620 0.00086 0.00000 0.00408 0.00408 2.22028 A57 1.92532 -0.00003 0.00000 -0.00107 -0.00108 1.92425 A58 2.10990 -0.00021 0.00000 -0.00084 -0.00084 2.10906 A59 2.24795 0.00023 0.00000 0.00191 0.00191 2.24986 A60 2.06898 -0.00023 0.00000 -0.00091 -0.00091 2.06807 A61 2.08548 -0.00046 0.00000 -0.00183 -0.00183 2.08364 A62 2.12873 0.00069 0.00000 0.00274 0.00274 2.13147 A63 2.12856 -0.00124 0.00000 -0.00498 -0.00498 2.12358 A64 2.07894 0.00115 0.00000 0.00457 0.00457 2.08351 A65 2.07568 0.00009 0.00000 0.00041 0.00041 2.07609 A66 2.00780 -0.00191 0.00000 -0.00793 -0.00793 1.99987 A67 2.12206 0.00080 0.00000 0.00296 0.00296 2.12502 A68 2.15331 0.00112 0.00000 0.00496 0.00496 2.15827 A69 2.10828 -0.00014 0.00000 -0.00049 -0.00049 2.10779 A70 2.09741 0.00028 0.00000 0.00153 0.00153 2.09895 A71 2.07744 -0.00013 0.00000 -0.00102 -0.00102 2.07642 A72 2.10612 0.00040 0.00000 0.00185 0.00185 2.10797 A73 2.06858 0.00062 0.00000 0.00419 0.00419 2.07277 A74 2.10849 -0.00102 0.00000 -0.00604 -0.00604 2.10244 A75 2.09250 -0.00052 0.00000 -0.00219 -0.00219 2.09031 A76 2.10309 -0.00037 0.00000 -0.00287 -0.00287 2.10022 A77 2.08759 0.00090 0.00000 0.00506 0.00506 2.09265 A78 2.09426 -0.00097 0.00000 -0.00431 -0.00431 2.08995 A79 2.10183 0.00004 0.00000 -0.00060 -0.00060 2.10122 A80 2.08710 0.00093 0.00000 0.00491 0.00491 2.09201 A81 2.08952 0.00115 0.00000 0.00473 0.00473 2.09426 A82 2.09483 -0.00032 0.00000 -0.00136 -0.00136 2.09347 A83 2.09883 -0.00083 0.00000 -0.00337 -0.00337 2.09546 A84 3.14036 0.00005 0.00000 0.00295 0.00295 3.14332 A85 3.14118 0.00000 0.00000 0.00012 0.00012 3.14130 D1 0.00518 -0.00005 0.00000 -0.00157 -0.00157 0.00361 D2 -3.12066 -0.00016 0.00000 -0.00982 -0.00981 -3.13048 D3 -0.00464 0.00006 0.00000 0.00288 0.00288 -0.00176 D4 3.13153 0.00005 0.00000 0.00216 0.00216 3.13368 D5 -2.86146 -0.00041 0.00000 -0.02659 -0.02660 -2.88806 D6 -0.78783 -0.00050 0.00000 -0.02423 -0.02423 -0.81205 D7 1.34193 -0.00039 0.00000 -0.02572 -0.02572 1.31621 D8 3.02397 -0.00006 0.00000 -0.00008 -0.00009 3.02388 D9 0.01760 -0.00008 0.00000 -0.00532 -0.00534 0.01226 D10 -1.02320 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0.00023 0.00024 -0.00778 D29 3.13950 0.00001 0.00000 0.00078 0.00078 3.14027 D30 -0.88025 -0.00020 0.00000 -0.05264 -0.05264 -0.93289 D31 1.26625 0.00016 0.00000 -0.04281 -0.04280 1.22345 D32 -2.96697 0.00015 0.00000 -0.04437 -0.04437 -3.01134 D33 -2.93934 -0.00044 0.00000 -0.05725 -0.05725 -2.99659 D34 -0.79284 -0.00007 0.00000 -0.04741 -0.04741 -0.84025 D35 1.25712 -0.00008 0.00000 -0.04897 -0.04897 1.20815 D36 1.21219 -0.00049 0.00000 -0.05520 -0.05521 1.15698 D37 -2.92450 -0.00012 0.00000 -0.04537 -0.04536 -2.96986 D38 -0.87453 -0.00013 0.00000 -0.04693 -0.04693 -0.92146 D39 1.30163 -0.00038 0.00000 -0.01698 -0.01698 1.28465 D40 -0.77978 -0.00022 0.00000 -0.01571 -0.01570 -0.79548 D41 -2.87961 -0.00036 0.00000 -0.01703 -0.01703 -2.89664 D42 -2.93687 0.00013 0.00000 -0.01011 -0.01011 -2.94698 D43 1.26491 0.00029 0.00000 -0.00884 -0.00884 1.25608 D44 -0.83492 0.00015 0.00000 -0.01016 -0.01016 -0.84508 D45 -0.82251 -0.00004 0.00000 -0.01306 -0.01306 -0.83557 D46 -2.90391 0.00012 0.00000 -0.01179 -0.01179 -2.91570 D47 1.27944 -0.00002 0.00000 -0.01311 -0.01311 1.26633 D48 -2.99529 -0.00006 0.00000 -0.03769 -0.03768 -3.03298 D49 0.15525 -0.00007 0.00000 -0.03812 -0.03812 0.11713 D50 1.22993 -0.00041 0.00000 -0.04101 -0.04102 1.18891 D51 -1.90272 -0.00042 0.00000 -0.04145 -0.04145 -1.94417 D52 -0.89020 -0.00006 0.00000 -0.03813 -0.03813 -0.92833 D53 2.26034 -0.00007 0.00000 -0.03856 -0.03856 2.22178 D54 1.12913 0.00021 0.00000 0.00872 0.00873 1.13786 D55 -0.96825 0.00010 0.00000 0.00687 0.00687 -0.96138 D56 -3.06646 0.00031 0.00000 0.01039 0.01039 -3.05606 D57 -1.03077 -0.00020 0.00000 -0.00180 -0.00180 -1.03257 D58 -3.12815 -0.00030 0.00000 -0.00366 -0.00366 -3.13181 D59 1.05683 -0.00010 0.00000 -0.00013 -0.00014 1.05669 D60 -3.10784 0.00005 0.00000 0.00371 0.00372 -3.10412 D61 1.07797 -0.00006 0.00000 0.00186 0.00186 1.07983 D62 -1.02024 0.00014 0.00000 0.00538 0.00538 -1.01486 D63 1.88599 -0.00009 0.00000 0.00267 0.00266 1.88865 D64 -1.23808 -0.00021 0.00000 -0.00648 -0.00649 -1.24457 D65 -2.24182 0.00038 0.00000 0.01275 0.01276 -2.22906 D66 0.91729 0.00026 0.00000 0.00361 0.00361 0.92090 D67 -0.14401 -0.00007 0.00000 0.00407 0.00407 -0.13994 D68 3.01510 -0.00019 0.00000 -0.00508 -0.00508 3.01002 D69 0.01360 -0.00007 0.00000 -0.00288 -0.00288 0.01072 D70 -3.13686 -0.00003 0.00000 -0.00122 -0.00122 -3.13808 D71 -3.13659 -0.00006 0.00000 -0.00245 -0.00245 -3.13904 D72 -0.00387 -0.00002 0.00000 -0.00079 -0.00080 -0.00466 D73 3.13378 0.00003 0.00000 0.00137 0.00137 3.13516 D74 -0.00197 -0.00005 0.00000 -0.00214 -0.00215 -0.00411 D75 0.00058 0.00002 0.00000 0.00098 0.00098 0.00156 D76 -3.13517 -0.00005 0.00000 -0.00253 -0.00254 -3.13771 D77 3.13704 0.00005 0.00000 0.00226 0.00226 3.13931 D78 -0.00075 0.00001 0.00000 0.00067 0.00067 -0.00008 D79 0.00419 0.00002 0.00000 0.00064 0.00064 0.00482 D80 -3.13361 -0.00002 0.00000 -0.00096 -0.00095 -3.13456 D81 0.00212 -0.00002 0.00000 -0.00103 -0.00103 0.00110 D82 -3.14101 -0.00001 0.00000 -0.00051 -0.00050 -3.14152 D83 3.13772 0.00006 0.00000 0.00261 0.00260 3.14032 D84 -0.00542 0.00007 0.00000 0.00313 0.00312 -0.00230 D85 0.00346 -0.00006 0.00000 -0.00370 -0.00370 -0.00024 D86 -3.13216 -0.00005 0.00000 -0.00290 -0.00290 -3.13505 D87 3.13284 0.00001 0.00000 0.00034 0.00033 3.13317 D88 -0.00278 0.00002 0.00000 0.00114 0.00113 -0.00164 D89 -3.01237 -0.00001 0.00000 -0.00110 -0.00110 -3.01347 D90 0.13206 -0.00001 0.00000 -0.00143 -0.00143 0.13063 D91 0.14189 -0.00007 0.00000 -0.00526 -0.00526 0.13663 D92 -2.99688 -0.00008 0.00000 -0.00559 -0.00559 -3.00246 D93 3.14044 0.00003 0.00000 0.00115 0.00115 -3.14159 D94 -0.00120 -0.00002 0.00000 -0.00065 -0.00065 -0.00186 D95 -0.00497 0.00006 0.00000 0.00275 0.00275 -0.00222 D96 3.13657 0.00002 0.00000 0.00094 0.00094 3.13751 D97 3.13973 -0.00002 0.00000 -0.00097 -0.00097 3.13876 D98 -0.00181 0.00002 0.00000 0.00085 0.00085 -0.00096 D99 -0.00035 -0.00003 0.00000 -0.00147 -0.00148 -0.00183 D100 3.14130 0.00001 0.00000 0.00035 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00091 -0.00091 -3.13394 D102 0.01935 -0.00006 0.00000 -0.00287 -0.00287 0.01648 D103 0.00573 -0.00001 0.00000 -0.00058 -0.00057 0.00516 D104 -3.12507 -0.00006 0.00000 -0.00253 -0.00253 -3.12761 D105 3.13400 0.00002 0.00000 0.00126 0.00126 3.13526 D106 -0.00453 0.00003 0.00000 0.00141 0.00141 -0.00311 D107 -0.00485 0.00002 0.00000 0.00095 0.00095 -0.00390 D108 3.13981 0.00003 0.00000 0.00110 0.00110 3.14091 D109 -0.00277 -0.00000 0.00000 -0.00019 -0.00019 -0.00295 D110 -3.13949 -0.00002 0.00000 -0.00074 -0.00073 -3.14022 D111 3.12816 0.00004 0.00000 0.00176 0.00176 3.12992 D112 -0.00856 0.00003 0.00000 0.00122 0.00122 -0.00734 D113 0.00101 -0.00001 0.00000 -0.00056 -0.00056 0.00046 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 0.00058 0.00058 -0.00057 D118 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00110 0.00110 3.13671 D120 -0.00400 0.00001 0.00000 0.00041 0.00042 -0.00358 D121 0.00202 -0.00000 0.00000 -0.00021 -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 -0.00083 3.14142 D124 -0.00133 -0.00000 0.00000 -0.00013 -0.00014 -0.00147 Item Value Threshold Converged? Maximum Force 0.003581 0.000002 NO RMS Force 0.000605 0.000001 NO Maximum Displacement 0.257553 0.000006 NO RMS Displacement 0.058558 0.000004 NO Predicted change in Energy=-2.342290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757212 -1.627274 2.617788 2 9 0 -3.579333 -0.899443 1.740883 3 9 0 -6.909308 -0.960691 -1.537962 4 8 0 -0.772327 0.286550 -1.210830 5 7 0 -2.150053 1.995136 0.797931 6 7 0 1.548736 -1.055885 0.253899 7 7 0 -1.914801 2.734589 -0.307743 8 7 0 -3.746895 3.481440 0.761447 9 7 0 8.604596 0.880426 -1.757079 10 6 0 -1.497228 -0.194210 -0.105994 11 6 0 -0.877670 -1.560359 0.305518 12 6 0 -1.359727 0.814540 1.054708 13 6 0 -2.962392 -0.398455 -0.483278 14 6 0 -0.811878 -2.515864 -0.882990 15 6 0 0.484740 -1.390538 0.910856 16 6 0 -3.936285 -0.746004 0.444855 17 6 0 -3.385641 -0.250657 -1.801980 18 6 0 2.651169 -0.961059 1.071832 19 6 0 -5.265167 -0.939728 0.126713 20 6 0 -4.709072 -0.437405 -2.175203 21 6 0 -3.250967 2.445524 1.413459 22 6 0 2.407761 -1.237711 2.389454 23 6 0 -5.626694 -0.779174 -1.199166 24 6 0 3.938661 -0.576908 0.483780 25 6 0 -2.899110 3.614032 -0.283902 26 6 0 5.123783 -0.608678 1.226067 27 6 0 3.987239 -0.164604 -0.852660 28 6 0 6.324654 -0.234310 0.656035 29 6 0 5.183191 0.210714 -1.433694 30 6 0 6.360381 0.178771 -0.680453 31 6 0 7.598926 0.565484 -1.273456 32 1 0 -1.536659 -1.972794 1.070801 33 1 0 -0.312447 1.100986 1.132509 34 1 0 -1.685834 0.393590 2.000083 35 1 0 -0.126164 -2.124597 -1.630037 36 1 0 -1.795685 -2.636222 -1.333559 37 1 0 -0.457348 -3.492515 -0.558818 38 1 0 -1.003138 1.224428 -1.314198 39 1 0 -2.646049 0.015570 -2.542104 40 1 0 -5.987031 -1.202940 0.884211 41 1 0 -5.030694 -0.321338 -3.199389 42 1 0 -3.639571 1.993741 2.310842 43 1 0 3.092531 -1.228172 3.219990 44 1 0 -2.999544 4.373183 -1.041507 45 1 0 5.112718 -0.935942 2.256023 46 1 0 3.070854 -0.141858 -1.422864 47 1 0 7.236007 -0.262745 1.235463 48 1 0 5.213147 0.530189 -2.465500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483784 0.000000 3 F 8.745863 4.673683 0.000000 4 O 4.545385 4.242460 6.270978 0.000000 5 N 4.988580 3.363122 6.069911 2.975318 0.000000 6 N 2.557531 5.341599 8.646290 3.055306 4.825530 7 N 5.892727 4.491517 6.333532 2.848457 1.350796 8 N 7.059174 4.492161 5.917827 4.790120 2.181819 9 N 9.327886 12.800461 15.624306 9.411576 11.110047 10 C 3.815123 2.871145 5.650543 1.406155 2.456929 11 C 2.832650 3.129866 6.335510 2.391962 3.808277 12 C 3.589861 2.887079 6.377400 2.399265 1.443731 13 C 4.996204 2.361884 4.123908 2.407270 2.833844 14 C 3.937903 4.142020 6.326626 2.821802 4.996532 15 C 1.744678 4.176938 7.800861 2.982347 4.291583 16 C 5.246636 1.353013 3.580017 3.717270 3.290766 17 C 6.212298 3.606981 3.604176 2.732665 3.651000 18 C 2.533949 6.266624 9.910285 4.299697 5.644984 19 C 6.553413 2.334353 2.339826 4.845450 4.332193 20 C 7.366737 4.101892 2.349669 4.117291 4.615773 21 C 5.839828 3.376957 5.804881 4.206152 1.339304 22 C 1.711201 6.031614 10.114797 5.039680 5.810157 23 C 7.486165 3.584694 1.338967 4.969988 4.875677 24 C 3.972264 7.629192 11.041430 5.080421 6.617140 25 C 7.018531 4.993387 6.211477 4.056419 2.086210 26 C 4.694824 8.723176 12.351480 6.442361 7.737690 27 C 4.961501 8.032401 10.947061 4.794299 6.712324 28 C 6.065083 9.985402 13.434247 7.356875 8.764201 29 C 6.275508 9.385745 12.149551 5.960169 7.870247 30 C 6.748014 10.287047 13.346099 7.153212 8.826794 31 C 8.170619 11.669864 14.590683 8.376133 10.068621 32 H 2.788260 2.402834 6.057669 3.300708 4.024324 33 H 3.285366 3.878709 7.409488 2.523100 2.070808 34 H 3.230158 2.307479 6.452637 3.340046 2.055631 35 H 4.367116 4.978803 6.882892 2.531184 5.192625 36 H 4.811279 3.956007 5.385009 3.099180 5.110607 37 H 3.878803 4.664701 6.999760 3.847813 5.900876 38 H 5.166386 4.525608 6.301401 0.971377 2.523984 39 H 6.395749 4.477973 4.487401 2.314423 3.914145 40 H 6.976401 2.573521 2.603114 5.813855 4.995752 41 H 8.309325 5.181404 2.588108 4.738944 5.444513 42 H 5.704179 2.949406 5.850910 4.851573 2.123103 43 H 2.444513 6.841754 11.079099 6.071547 6.613681 44 H 7.969262 5.989861 6.631963 4.657223 3.124143 45 H 4.424845 8.707379 12.606508 6.938827 7.966499 46 H 4.887358 7.403256 10.014358 3.872794 6.062717 47 H 6.763693 10.845848 14.431527 8.391632 9.663725 48 H 7.095761 9.851152 12.248958 6.120413 8.186132 6 7 8 9 10 6 N 0.000000 7 N 5.165194 0.000000 8 N 6.992040 2.248893 0.000000 9 N 7.588050 10.779435 12.871192 0.000000 10 C 3.185891 2.965288 4.395891 10.292122 0.000000 11 C 2.478831 4.460752 5.818940 10.006253 1.555493 12 C 3.549498 2.418878 3.591230 10.353657 1.543927 13 C 4.617999 3.308205 4.149503 11.706977 1.526684 14 C 2.999426 5.395795 6.876493 10.048324 2.542342 15 C 1.294477 4.925389 6.454862 8.843484 2.528514 16 C 5.497085 4.094793 4.243511 12.836179 2.560647 17 C 5.405840 3.647986 4.542050 12.043552 2.538830 18 C 1.375996 6.033997 7.795342 6.843764 4.380015 19 C 6.816079 4.991423 4.717496 14.114955 3.848027 20 C 6.741158 4.621353 4.990697 13.385263 3.828408 21 C 6.053230 2.198052 1.320676 12.371589 3.514617 22 C 2.309021 6.460541 7.924682 7.751194 4.750274 23 C 7.326306 5.188382 5.052770 14.338589 4.311577 24 C 2.448266 6.771672 8.695692 5.377380 5.481166 25 C 6.471529 1.320171 1.352433 11.915457 4.061974 26 C 3.731764 7.941768 9.779257 4.820026 6.766384 27 C 2.822261 6.598207 8.701484 4.819756 5.535139 28 C 4.862725 8.810894 10.735642 3.501984 7.859016 29 C 4.202560 7.617034 9.760263 3.501301 6.823104 30 C 5.054633 8.668897 10.730505 2.586106 7.887404 31 C 6.447205 9.805540 11.889965 1.159505 9.202180 32 H 3.320799 4.919637 5.893175 10.907924 2.133017 33 H 2.981283 2.703798 4.195197 9.376141 2.148285 34 H 3.951275 3.295263 3.913695 10.965684 2.194685 35 H 2.738001 5.344097 7.089185 9.234310 2.815833 36 H 4.025250 5.469195 6.754411 10.986903 2.749439 37 H 3.259149 6.400315 7.823061 10.132980 3.487867 38 H 3.764414 2.030928 4.114682 9.624086 1.927800 39 H 5.153821 3.594461 4.913000 11.311112 2.701560 40 H 7.563511 5.788605 5.193910 14.974392 4.707056 41 H 7.466837 5.235370 5.638927 13.763925 4.697940 42 H 6.360012 3.221905 2.150673 12.950177 3.901007 43 H 3.348235 7.295324 8.660406 7.720121 5.761696 44 H 7.199979 2.097633 2.145782 12.139500 4.898286 45 H 4.089603 8.332570 10.011981 5.621156 7.058377 46 H 2.442094 5.862951 8.023789 5.637293 4.754393 47 H 5.825598 9.752066 11.613257 3.483559 8.835927 48 H 4.831011 7.766784 9.970227 3.482306 7.149905 11 12 13 14 15 11 C 0.000000 12 C 2.536495 0.000000 13 C 2.513620 2.530867 0.000000 14 C 1.526391 3.891837 3.044322 0.000000 15 C 1.500478 2.878389 3.848449 2.483034 0.000000 16 C 3.168236 3.073414 1.389493 3.828511 4.491998 17 C 3.528000 3.660551 1.392824 3.549642 4.861960 18 C 3.660478 4.386380 5.852090 4.269829 2.214448 19 C 4.434781 4.380764 2.442916 4.830681 5.820614 20 C 4.700494 4.818485 2.432081 4.601947 6.116200 21 C 4.786144 2.523015 3.430613 5.986502 5.378057 22 C 3.903965 4.493022 6.147803 4.765358 2.430559 23 C 5.042574 5.082014 2.784950 5.128207 6.494273 24 C 4.918943 5.507722 6.970766 5.309919 3.574067 25 C 5.586408 3.463919 4.017936 6.503158 6.158215 26 C 6.145774 6.640091 8.267543 6.581607 4.715017 27 C 5.191999 5.760801 6.963369 5.344237 4.108577 28 C 7.331762 7.765870 9.358108 7.648802 5.958723 29 C 6.549472 7.026132 8.223436 6.608960 5.489659 30 C 7.509067 7.938202 9.342707 7.664423 6.286346 31 C 8.880599 9.259581 10.634613 8.965980 7.694730 32 H 1.090883 2.792990 2.631809 2.153492 2.109658 33 H 2.843615 1.088531 3.446926 4.170524 2.625325 34 H 2.709722 1.085024 2.902415 4.188177 3.013457 35 H 2.151627 4.167500 3.512664 1.086910 2.714440 36 H 2.164904 4.219198 2.663040 1.088749 3.433579 37 H 2.158003 4.687054 3.981728 1.088406 2.732358 38 H 3.224013 2.430406 2.676350 3.769920 3.742017 39 H 3.704007 3.902567 2.123736 3.539068 4.868461 40 H 5.154436 5.050865 3.415504 5.623964 6.474545 41 H 5.573793 5.732675 3.414833 5.289618 6.961130 42 H 4.927580 2.857635 3.740090 6.207491 5.515728 43 H 4.936293 5.355719 7.145958 5.808357 3.486981 44 H 6.443892 4.443766 4.804324 7.229797 7.012306 45 H 6.330807 6.811747 8.544008 6.888425 4.840900 46 H 4.537652 5.165568 6.111359 4.582900 3.700464 47 H 8.269241 8.664863 10.343105 8.621650 6.852510 48 H 7.010490 7.461594 8.463511 6.934241 6.119379 16 17 18 19 20 16 C 0.000000 17 C 2.365765 0.000000 18 C 6.620718 6.723581 0.000000 19 C 1.380098 2.779801 7.972583 0.000000 20 C 2.749025 1.387674 8.061674 2.420824 0.000000 21 C 3.404954 4.198401 6.823249 4.143989 4.828649 22 C 6.653583 7.218442 1.368178 8.005162 8.492697 23 C 2.358259 2.380133 8.585658 1.383630 1.382565 24 C 7.876858 7.679619 1.466633 9.217895 9.048367 25 C 4.540566 4.180562 7.319499 5.148161 4.823601 26 C 9.094723 9.039222 2.502355 10.452198 10.405912 27 C 8.050082 7.434244 2.474489 9.336327 8.800532 28 C 10.275860 10.016583 3.767697 11.623327 11.392991 29 C 9.359974 8.589143 3.749913 10.626691 9.941165 30 C 10.399176 9.819734 4.257695 11.707088 11.186900 31 C 11.736000 11.027517 5.684277 13.027318 12.381669 32 H 2.766772 3.825880 4.308307 3.982499 4.791468 33 H 4.125100 4.459001 3.610918 5.450282 5.712961 34 H 2.963434 4.214271 4.637490 4.254278 5.221449 35 H 4.552221 3.763696 4.045676 5.558726 4.913946 36 H 3.364201 2.904875 5.326029 4.128897 3.745795 37 H 4.544633 4.542025 4.327837 5.486510 5.479375 38 H 3.947179 2.844315 4.880927 4.992463 4.151742 39 H 3.341651 1.079656 6.486513 3.859398 2.143797 40 H 2.146481 3.858717 8.643623 1.078968 3.402828 41 H 3.828654 2.159618 8.812695 3.391215 1.079755 42 H 3.328085 4.692239 7.059702 4.002277 5.213339 43 H 7.572194 8.254843 2.209238 8.916427 9.518321 44 H 5.412285 4.701838 8.053005 5.892776 5.229676 45 H 9.230432 9.442410 2.731696 10.594077 10.786652 46 H 7.276906 6.468531 2.659085 8.516280 7.821803 47 H 11.210652 11.047426 4.640599 12.568492 12.423689 48 H 9.685605 8.659627 4.615221 10.893818 9.973511 21 22 23 24 25 21 C 0.000000 22 C 6.822023 0.000000 23 C 4.782108 8.811408 0.000000 24 C 7.854308 2.532175 9.714383 0.000000 25 C 2.090513 7.671319 5.251445 8.056577 0.000000 26 C 8.916261 3.020915 11.021958 1.398754 9.191197 27 C 8.021203 3.762661 9.639786 1.399438 7.875493 28 C 9.972348 4.399273 12.106748 2.416610 10.038478 29 C 9.178000 4.941397 10.857647 2.417831 8.844670 30 C 10.094586 5.201341 12.036473 2.791275 9.884152 31 C 11.334648 6.604287 13.294007 4.217876 10.976412 32 H 4.751611 4.223463 4.827614 5.680864 5.907970 33 H 3.243704 3.801177 6.100240 4.616070 3.874590 34 H 2.646546 4.423830 5.209697 5.905589 4.130360 35 H 6.317695 4.833596 5.679053 4.835946 6.514075 36 H 5.957189 5.786676 4.259497 6.358162 6.433118 37 H 6.852335 4.688849 5.873193 5.377051 7.519361 38 H 3.739508 5.604765 5.040329 5.558679 3.219694 39 H 4.681568 7.171609 3.364423 7.270861 4.255872 40 H 4.591018 8.528746 2.156357 9.953474 5.839774 41 H 5.665803 9.349092 2.136756 9.699505 5.341429 42 H 1.077227 6.857017 4.894677 8.208288 3.147431 43 H 7.549806 1.076472 9.785470 2.937163 8.463094 44 H 3.131443 8.514257 5.785633 8.658440 1.077201 45 H 9.060655 2.725007 11.282636 2.155959 9.557347 46 H 7.396262 4.021735 8.723734 2.139544 7.144537 47 H 10.832499 5.059072 13.101266 3.396500 10.957120 48 H 9.505580 5.879306 10.991823 3.398268 8.948640 26 27 28 29 30 26 C 0.000000 27 C 2.410402 0.000000 28 C 1.381006 2.782899 0.000000 29 C 2.783749 1.381580 2.422385 0.000000 30 C 2.405008 2.404031 1.399325 1.397916 0.000000 31 C 3.708450 3.708689 2.446707 2.446898 1.426602 32 H 6.800471 6.122312 8.061922 7.496438 8.370147 33 H 5.699500 4.902032 6.786836 6.130255 6.975955 34 H 6.926364 6.374440 8.146694 7.681651 8.483690 35 H 6.165816 4.622334 7.100166 5.803575 6.948560 36 H 7.651252 6.307327 8.698711 7.537890 8.652869 37 H 6.530801 5.560188 7.621504 6.804042 7.744325 38 H 6.881306 5.200605 7.726983 6.269973 7.464345 39 H 8.657891 6.847423 9.527016 7.909719 9.198270 40 H 11.131945 10.177472 12.351838 11.495432 12.522615 41 H 11.080642 9.319594 11.992322 10.379028 11.676975 42 H 9.205742 8.534309 10.343518 9.748942 10.594385 43 H 2.912986 4.303273 4.243612 5.300757 5.279373 44 H 9.795369 8.333205 10.538088 9.188967 10.263121 45 H 1.080757 3.394934 2.126273 3.864427 3.379665 46 H 3.383677 1.079543 3.862328 2.141587 3.387472 47 H 2.140385 3.863209 1.080329 3.400385 2.152299 48 H 3.864281 2.141690 3.400571 1.080549 2.150822 31 32 33 34 35 31 C 0.000000 32 H 9.767154 0.000000 33 H 8.286450 3.309173 0.000000 34 H 9.846439 2.546682 1.771802 0.000000 35 H 8.187838 3.050748 4.250971 4.685254 0.000000 36 H 9.925384 2.507624 4.716801 4.506107 1.771146 37 H 9.048846 2.475909 4.897126 4.812376 1.768726 38 H 8.627361 4.024312 2.545322 3.484368 3.476320 39 H 10.337861 4.270529 4.486269 4.657936 3.429578 40 H 13.869430 4.520322 6.129489 4.721693 6.443653 41 H 12.806365 5.759350 6.561266 6.223642 5.456100 42 H 11.882378 4.657611 3.640774 2.544434 6.695914 43 H 6.611797 5.157797 4.623465 5.191441 5.889511 44 H 11.264099 6.846407 4.759633 5.178248 7.129083 45 H 4.570857 6.833303 5.902862 6.932061 6.630253 46 H 4.585422 5.549762 4.418293 5.884670 3.767638 47 H 2.666899 8.939298 7.671344 8.978567 8.116597 48 H 2.667237 8.020612 6.618434 8.219247 6.021140 36 37 38 39 40 36 H 0.000000 37 H 1.767656 0.000000 38 H 3.941208 4.808122 0.000000 39 H 3.035737 4.585902 2.380808 0.000000 40 H 4.953805 6.156451 5.963582 4.938275 0.000000 41 H 4.393779 6.159909 4.707924 2.496410 4.285743 42 H 6.173988 6.961357 4.547915 5.333979 4.214809 43 H 6.827304 5.657586 6.583966 8.226781 9.375231 44 H 7.118028 8.280396 3.738269 4.622287 6.612610 45 H 7.968820 6.744259 7.403875 9.172016 11.187386 46 H 5.469280 4.941830 4.298366 5.827560 9.407112 47 H 9.685284 8.534552 8.751912 10.583124 13.261074 48 H 7.773749 7.209167 6.360005 7.876399 11.818134 41 42 43 44 45 41 H 0.000000 42 H 6.136568 0.000000 43 H 10.393150 7.518542 0.000000 44 H 5.551626 4.160483 9.308539 0.000000 45 H 11.533780 9.229768 2.257385 10.240572 0.000000 46 H 8.295983 7.970642 4.768295 7.575008 4.281821 47 H 13.043899 11.159138 4.694549 11.464856 2.450121 48 H 10.305337 10.164941 6.317724 9.178488 4.944937 46 47 48 46 H 0.000000 47 H 4.942653 0.000000 48 H 2.475512 4.291600 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2855135 0.0627130 0.0605834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7412141256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7014192642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.007601 -0.005132 -0.009042 Rot= 1.000000 0.000661 0.000138 -0.000405 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1699. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1292 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1699. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3346 2928. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55905608 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 0.000074477 0.000029574 -0.000473131 2 9 0.000031177 0.000258820 -0.000609553 3 9 -0.000818338 -0.000136968 -0.000209201 4 8 0.000768400 -0.000622503 0.000236726 5 7 -0.000183803 0.001060955 -0.000536332 6 7 0.000799562 0.000312799 -0.000544607 7 7 0.000533202 -0.000664174 -0.000608037 8 7 -0.001242345 0.001197328 0.000324242 9 7 0.000164636 0.000024294 -0.000007332 10 6 -0.000417191 -0.000689279 0.000453640 11 6 -0.000198221 0.000561509 -0.000200132 12 6 0.000625591 -0.000582489 -0.000490864 13 6 -0.000111516 0.000294300 -0.000308298 14 6 0.000131177 0.000267145 0.000203259 15 6 -0.000433726 0.000204180 0.000779862 16 6 0.000408711 -0.000126064 0.000975503 17 6 0.000254775 0.000423124 0.000489823 18 6 -0.000214498 -0.000252743 -0.000450804 19 6 -0.000501571 -0.000065560 -0.000267459 20 6 -0.000596672 -0.000031683 -0.000083946 21 6 0.000564306 -0.000342970 -0.001319976 22 6 -0.000238172 0.000029799 0.000253271 23 6 0.001337785 0.000250799 0.000397048 24 6 -0.000351403 0.000063199 -0.000285592 25 6 -0.000016809 -0.001303441 0.001717428 26 6 -0.000098095 -0.000023615 0.000057398 27 6 -0.000110150 -0.000319701 0.000822635 28 6 0.000235721 0.000121015 -0.000285651 29 6 0.000283185 0.000147153 -0.000300866 30 6 -0.000018694 -0.000102807 0.000375212 31 6 -0.000155001 0.000010657 -0.000143602 32 1 0.000053744 0.000065548 -0.000224818 33 1 -0.000013079 0.000008863 0.000099370 34 1 -0.000376241 -0.000209443 0.000243302 35 1 0.000072396 -0.000008571 -0.000289951 36 1 0.000127218 -0.000009536 0.000064196 37 1 0.000116465 -0.000006432 -0.000044629 38 1 0.000002317 0.000149702 0.000272885 39 1 -0.000265438 -0.000272687 -0.000219061 40 1 0.000080346 -0.000024207 -0.000003604 41 1 0.000126664 0.000008065 0.000052320 42 1 -0.000117482 0.000389696 0.000022523 43 1 -0.000157757 0.000019147 0.000024894 44 1 -0.000026126 -0.000115899 0.000149950 45 1 0.000028118 0.000042448 -0.000074030 46 1 -0.000070187 0.000018411 -0.000118423 47 1 -0.000060827 -0.000007548 -0.000027382 48 1 -0.000026634 -0.000040208 0.000111792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717428 RMS 0.000430360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475908 RMS 0.000317626 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= -1.58D-04 DEPred=-2.34D-04 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7641D-01 Trust test= 6.73D-01 RLast= 1.92D-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 0.03892 0.04448 Eigenvalues --- 0.04808 0.04951 0.05451 0.05665 0.05757 Eigenvalues --- 0.05825 0.06412 0.07010 0.09206 0.12614 Eigenvalues --- 0.14864 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 --- 0.16821 0.17430 0.18127 0.21593 0.22011 Eigenvalues --- 0.22380 0.22508 0.23275 0.23635 0.23798 Eigenvalues --- 0.23869 0.24142 0.24551 0.24634 0.24773 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26637 0.28017 0.29678 0.29767 Eigenvalues --- 0.30051 0.30234 0.32675 0.33343 0.34556 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35444 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36217 0.36329 0.36421 Eigenvalues --- 0.36495 0.39071 0.41295 0.42129 0.42885 Eigenvalues --- 0.43395 0.43695 0.44942 0.45985 0.46242 Eigenvalues --- 0.47309 0.47389 0.47746 0.47980 0.48061 Eigenvalues --- 0.48326 0.48816 0.48895 0.49658 0.52250 Eigenvalues --- 0.53081 0.53500 0.55666 0.56860 0.59646 Eigenvalues --- 0.61732 0.65782 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.41775882D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65584 0.34416 Iteration 1 RMS(Cart)= 0.03902661 RMS(Int)= 0.00019744 Iteration 2 RMS(Cart)= 0.00046907 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29696 -0.00052 0.00103 -0.00304 -0.00201 3.29495 R2 3.23370 -0.00037 0.00113 -0.00281 -0.00168 3.23202 R3 2.55682 -0.00061 0.00103 -0.00263 -0.00160 2.55523 R4 2.53028 0.00086 -0.00149 0.00369 0.00220 2.53248 R5 2.65725 -0.00016 -0.00183 0.00289 0.00106 2.65831 R6 1.83564 0.00011 0.00007 0.00004 0.00011 1.83574 R7 2.55263 -0.00091 -0.00088 0.00029 -0.00059 2.55204 R8 2.72826 0.00051 -0.00059 0.00200 0.00141 2.72967 R9 2.53092 0.00012 0.00137 -0.00218 -0.00081 2.53011 R10 2.44621 0.00061 -0.00126 0.00286 0.00160 2.44781 R11 2.60026 -0.00035 -0.00102 0.00124 0.00023 2.60048 R12 2.49476 0.00029 0.00046 -0.00044 0.00001 2.49477 R13 2.49572 -0.00024 -0.00204 0.00323 0.00119 2.49690 R14 2.55573 -0.00036 -0.00099 0.00120 0.00021 2.55594 R15 2.19115 0.00015 -0.00043 0.00083 0.00040 2.19155 R16 2.93946 -0.00120 -0.00069 -0.00214 -0.00283 2.93662 R17 2.91760 -0.00071 -0.00065 -0.00078 -0.00143 2.91617 R18 2.88501 -0.00008 -0.00012 0.00001 -0.00011 2.88490 R19 2.88446 -0.00009 -0.00027 0.00023 -0.00003 2.88443 R20 2.83549 -0.00039 -0.00068 0.00026 -0.00042 2.83507 R21 2.06147 -0.00021 0.00061 -0.00152 -0.00091 2.06056 R22 2.05703 -0.00000 0.00023 -0.00040 -0.00017 2.05686 R23 2.05040 0.00040 0.00039 0.00020 0.00058 2.05098 R24 2.62576 -0.00004 -0.00026 0.00040 0.00014 2.62590 R25 2.63206 -0.00011 -0.00043 0.00059 0.00015 2.63221 R26 2.05396 0.00024 -0.00002 0.00055 0.00053 2.05449 R27 2.05744 -0.00014 0.00008 -0.00045 -0.00037 2.05707 R28 2.05679 0.00003 0.00014 -0.00018 -0.00003 2.05675 R29 2.60801 0.00015 -0.00009 0.00039 0.00030 2.60830 R30 2.62232 0.00023 -0.00016 0.00064 0.00049 2.62281 R31 2.04025 -0.00010 0.00012 -0.00042 -0.00029 2.03996 R32 2.58548 0.00027 0.00008 0.00025 0.00033 2.58581 R33 2.77154 -0.00024 -0.00015 -0.00024 -0.00039 2.77114 R34 2.61468 -0.00027 -0.00003 -0.00037 -0.00041 2.61428 R35 2.03895 -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 2.03566 -0.00011 0.00002 -0.00026 -0.00024 2.03542 R39 2.03424 -0.00008 -0.00022 0.00022 -0.00000 2.03423 R40 2.64326 0.00009 -0.00076 0.00146 0.00069 2.64396 R41 2.64455 -0.00055 -0.00102 0.00085 -0.00017 2.64438 R42 2.03561 -0.00018 -0.00026 0.00007 -0.00019 2.03543 R43 2.60972 0.00023 0.00018 0.00005 0.00023 2.60995 R44 2.04233 -0.00008 0.00039 -0.00084 -0.00045 2.04188 R45 2.61081 0.00028 0.00035 -0.00017 0.00018 2.61099 R46 2.04004 0.00012 0.00040 -0.00044 -0.00004 2.04000 R47 2.64434 -0.00025 -0.00080 0.00098 0.00018 2.64452 R48 2.04153 -0.00006 0.00008 -0.00028 -0.00020 2.04133 R49 2.64168 -0.00005 -0.00053 0.00083 0.00030 2.64198 R50 2.04194 -0.00012 0.00001 -0.00027 -0.00026 2.04168 R51 2.69589 0.00008 0.00085 -0.00133 -0.00048 2.69541 A1 1.56000 -0.00004 -0.00101 0.00154 0.00052 1.56052 A2 1.86630 -0.00037 -0.00016 -0.00148 -0.00164 1.86466 A3 2.09196 0.00002 -0.00054 0.00087 0.00033 2.09229 A4 1.91268 0.00010 -0.00055 0.00100 0.00045 1.91313 A5 2.26951 -0.00014 0.00082 -0.00197 -0.00115 2.26836 A6 1.95484 -0.00045 0.00063 -0.00231 -0.00168 1.95316 A7 1.79265 -0.00092 -0.00175 0.00004 -0.00171 1.79093 A8 1.79579 -0.00148 -0.00222 -0.00090 -0.00312 1.79267 A9 1.87844 -0.00076 -0.00188 -0.00007 -0.00196 1.87647 A10 1.89800 0.00014 -0.00064 0.00041 -0.00023 1.89777 A11 1.92444 0.00075 0.00141 0.00360 0.00500 1.92944 A12 1.91715 0.00035 0.00050 -0.00122 -0.00072 1.91644 A13 1.90724 0.00059 0.00053 0.00268 0.00320 1.91044 A14 1.93763 -0.00105 0.00004 -0.00526 -0.00522 1.93242 A15 1.94010 0.00028 -0.00126 0.00314 0.00188 1.94198 A16 1.94871 -0.00027 -0.00155 0.00067 -0.00087 1.94784 A17 1.85150 -0.00005 0.00073 -0.00119 -0.00046 1.85104 A18 1.92393 -0.00009 -0.00105 0.00099 -0.00005 1.92388 A19 1.91304 0.00006 0.00258 -0.00250 0.00007 1.91312 A20 1.88418 0.00007 0.00077 -0.00143 -0.00066 1.88352 A21 1.93031 -0.00064 0.00010 -0.00279 -0.00269 1.92762 A22 1.90096 0.00027 0.00118 -0.00039 0.00080 1.90176 A23 1.88356 0.00009 0.00017 -0.00143 -0.00126 1.88230 A24 1.88741 0.00019 -0.00173 0.00438 0.00265 1.89006 A25 1.95495 0.00013 -0.00039 0.00029 -0.00010 1.95485 A26 1.90602 -0.00003 0.00074 -0.00009 0.00065 1.90667 A27 2.14248 -0.00138 0.00074 -0.00547 -0.00474 2.13774 A28 2.10762 0.00130 -0.00063 0.00502 0.00438 2.11200 A29 2.03306 0.00008 -0.00011 0.00050 0.00038 2.03344 A30 1.91454 0.00022 -0.00215 0.00479 0.00263 1.91718 A31 1.93102 -0.00003 0.00002 -0.00017 -0.00015 1.93087 A32 1.92180 0.00001 0.00070 -0.00117 -0.00047 1.92134 A33 1.90226 -0.00010 0.00059 -0.00150 -0.00091 1.90135 A34 1.89888 -0.00011 0.00028 -0.00099 -0.00072 1.89816 A35 1.89484 0.00001 0.00060 -0.00104 -0.00044 1.89440 A36 1.98585 0.00030 0.00037 0.00035 0.00072 1.98657 A37 2.11899 -0.00043 0.00033 -0.00191 -0.00158 2.11741 A38 2.17832 0.00013 -0.00073 0.00162 0.00089 2.17920 A39 2.07520 -0.00031 0.00019 -0.00128 -0.00110 2.07410 A40 2.04758 0.00028 -0.00019 0.00114 0.00095 2.04853 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 2.05674 0.00043 -0.00139 0.00431 0.00291 2.05965 A44 2.09685 -0.00027 0.00148 -0.00399 -0.00251 2.09434 A45 1.99983 0.00014 -0.00036 0.00101 0.00065 2.00048 A46 2.07492 -0.00019 -0.00165 0.00227 0.00062 2.07554 A47 2.20841 0.00005 0.00200 -0.00328 -0.00128 2.20713 A48 2.04452 -0.00015 0.00049 -0.00139 -0.00090 2.04362 A49 2.11368 0.00002 0.00029 -0.00049 -0.00020 2.11348 A50 2.12498 0.00013 -0.00078 0.00187 0.00110 2.12608 A51 2.06733 -0.00000 0.00066 -0.00115 -0.00049 2.06684 A52 2.12319 -0.00011 0.00047 -0.00133 -0.00086 2.12233 A53 2.09267 0.00011 -0.00113 0.00247 0.00134 2.09401 A54 1.92362 0.00083 0.00176 -0.00030 0.00146 1.92508 A55 2.13928 -0.00006 -0.00035 0.00093 0.00057 2.13985 A56 2.22028 -0.00077 -0.00140 -0.00063 -0.00205 2.21823 A57 1.92425 0.00005 0.00037 -0.00060 -0.00023 1.92401 A58 2.10906 -0.00015 0.00029 -0.00113 -0.00084 2.10822 A59 2.24986 0.00011 -0.00066 0.00175 0.00109 2.25095 A60 2.06807 -0.00012 0.00031 -0.00088 -0.00056 2.06750 A61 2.08364 -0.00009 0.00063 -0.00135 -0.00072 2.08292 A62 2.13147 0.00021 -0.00094 0.00223 0.00128 2.13276 A63 2.12358 0.00025 0.00172 -0.00218 -0.00047 2.12311 A64 2.08351 -0.00014 -0.00157 0.00230 0.00073 2.08424 A65 2.07609 -0.00011 -0.00014 -0.00012 -0.00026 2.07584 A66 1.99987 0.00146 0.00273 0.00009 0.00282 2.00269 A67 2.12502 -0.00069 -0.00102 -0.00043 -0.00145 2.12358 A68 2.15827 -0.00078 -0.00171 0.00034 -0.00137 2.15690 A69 2.10779 0.00005 0.00017 -0.00011 0.00006 2.10785 A70 2.09895 0.00000 -0.00053 0.00096 0.00043 2.09938 A71 2.07642 -0.00006 0.00035 -0.00084 -0.00049 2.07593 A72 2.10797 0.00013 -0.00064 0.00148 0.00084 2.10881 A73 2.07277 0.00000 -0.00144 0.00261 0.00117 2.07393 A74 2.10244 -0.00013 0.00208 -0.00408 -0.00200 2.10044 A75 2.09031 -0.00001 0.00075 -0.00130 -0.00055 2.08976 A76 2.10022 -0.00001 0.00099 -0.00178 -0.00079 2.09943 A77 2.09265 0.00002 -0.00174 0.00308 0.00134 2.09399 A78 2.08995 -0.00001 0.00148 -0.00262 -0.00114 2.08881 A79 2.10122 -0.00002 0.00021 -0.00044 -0.00024 2.10099 A80 2.09201 0.00003 -0.00169 0.00306 0.00137 2.09338 A81 2.09426 -0.00005 -0.00163 0.00267 0.00104 2.09530 A82 2.09347 0.00012 0.00047 -0.00045 0.00002 2.09348 A83 2.09546 -0.00007 0.00116 -0.00222 -0.00106 2.09440 A84 3.14332 -0.00015 -0.00102 -0.00493 -0.00594 3.13737 A85 3.14130 0.00002 -0.00004 0.00084 0.00079 3.14209 D1 0.00361 0.00006 0.00054 0.00209 0.00264 0.00625 D2 -3.13048 -0.00001 0.00338 -0.00656 -0.00318 -3.13365 D3 -0.00176 -0.00012 -0.00099 -0.00302 -0.00401 -0.00578 D4 3.13368 -0.00002 -0.00074 0.00009 -0.00066 3.13303 D5 -2.88806 0.00033 0.00915 -0.00761 0.00155 -2.88651 D6 -0.81205 0.00039 0.00834 -0.00887 -0.00054 -0.81259 D7 1.31621 -0.00036 0.00885 -0.01285 -0.00400 1.31221 D8 3.02388 0.00004 0.00003 0.00144 0.00147 3.02535 D9 0.01226 0.00016 0.00184 0.00233 0.00418 0.01644 D10 -1.03082 0.00010 0.00262 0.00355 0.00617 -1.02465 D11 1.04110 0.00011 0.00130 0.00700 0.00829 1.04940 D12 3.10836 0.00028 0.00293 0.00587 0.00880 3.11716 D13 1.95060 -0.00002 0.00024 0.00277 0.00301 1.95362 D14 -2.26066 -0.00000 -0.00108 0.00622 0.00514 -2.25552 D15 -0.19340 0.00017 0.00055 0.00509 0.00564 -0.18776 D16 -0.01819 -0.00021 -0.00210 -0.00316 -0.00525 -0.02344 D17 3.12266 0.00004 -0.00240 0.00486 0.00246 3.12513 D18 -3.01244 -0.00010 0.00011 -0.00246 -0.00236 -3.01479 D19 0.12841 0.00015 -0.00019 0.00555 0.00536 0.13377 D20 -0.00437 0.00002 0.00007 -0.00052 -0.00044 -0.00481 D21 3.12942 0.00009 -0.00286 0.00846 0.00560 3.13502 D22 0.00300 -0.00012 -0.00088 -0.00193 -0.00281 0.00019 D23 -3.13108 -0.00009 0.00036 -0.00288 -0.00251 -3.13359 D24 -0.00268 -0.00007 -0.00110 -0.00080 -0.00190 -0.00458 D25 3.13259 -0.00005 -0.00093 0.00006 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-0.84508 -0.00042 0.00350 -0.00111 0.00239 -0.84270 D45 -0.83557 0.00011 0.00450 0.00155 0.00605 -0.82952 D46 -2.91570 0.00004 0.00406 0.00097 0.00503 -2.91067 D47 1.26633 -0.00013 0.00451 -0.00199 0.00253 1.26885 D48 -3.03298 0.00008 0.01297 -0.00875 0.00422 -3.02875 D49 0.11713 -0.00004 0.01312 -0.01528 -0.00215 0.11497 D50 1.18891 0.00021 0.01412 -0.01243 0.00168 1.19059 D51 -1.94417 0.00009 0.01426 -0.01896 -0.00470 -1.94886 D52 -0.92833 0.00006 0.01312 -0.00930 0.00382 -0.92450 D53 2.22178 -0.00006 0.01327 -0.01583 -0.00256 2.21922 D54 1.13786 -0.00016 -0.00300 -0.00387 -0.00688 1.13098 D55 -0.96138 -0.00016 -0.00237 -0.00498 -0.00735 -0.96873 D56 -3.05606 -0.00016 -0.00358 -0.00283 -0.00641 -3.06247 D57 -1.03257 0.00005 0.00062 -0.00768 -0.00706 -1.03963 D58 -3.13181 0.00005 0.00126 -0.00879 -0.00753 -3.13934 D59 1.05669 0.00005 0.00005 -0.00664 -0.00659 1.05010 D60 -3.10412 -0.00002 -0.00128 -0.00500 -0.00627 -3.11040 D61 1.07983 -0.00002 -0.00064 -0.00611 -0.00675 1.07308 D62 -1.01486 -0.00002 -0.00185 -0.00395 -0.00580 -1.02066 D63 1.88865 -0.00018 -0.00092 -0.00866 -0.00958 1.87908 D64 -1.24457 -0.00026 0.00223 -0.01829 -0.01606 -1.26063 D65 -2.22906 -0.00008 -0.00439 -0.00341 -0.00780 -2.23687 D66 0.92090 -0.00015 -0.00124 -0.01304 -0.01428 0.90661 D67 -0.13994 -0.00001 -0.00140 -0.00674 -0.00814 -0.14808 D68 3.01002 -0.00009 0.00175 -0.01637 -0.01462 2.99540 D69 0.01072 -0.00000 0.00099 -0.00290 -0.00190 0.00882 D70 -3.13808 -0.00009 0.00042 -0.00460 -0.00416 3.14094 D71 -3.13904 0.00012 0.00084 0.00339 0.00423 -3.13482 D72 -0.00466 0.00004 0.00027 0.00169 0.00197 -0.00270 D73 3.13516 0.00008 -0.00047 0.00495 0.00449 3.13965 D74 -0.00411 0.00019 0.00074 0.00666 0.00742 0.00330 D75 0.00156 -0.00002 -0.00034 -0.00115 -0.00149 0.00007 D76 -3.13771 0.00009 0.00087 0.00055 0.00143 -3.13628 D77 3.13931 -0.00012 -0.00078 -0.00270 -0.00347 3.13583 D78 -0.00008 -0.00010 -0.00023 -0.00279 -0.00302 -0.00309 D79 0.00482 -0.00003 -0.00022 -0.00102 -0.00124 0.00359 D80 -3.13456 -0.00001 0.00033 -0.00111 -0.00078 -3.13534 D81 0.00110 0.00000 0.00035 0.00001 0.00036 0.00146 D82 -3.14152 0.00004 0.00017 0.00134 0.00151 -3.14001 D83 3.14032 -0.00011 -0.00089 -0.00173 -0.00261 3.13771 D84 -0.00230 -0.00007 -0.00107 -0.00040 -0.00146 -0.00376 D85 -0.00024 0.00016 0.00127 0.00346 0.00473 0.00449 D86 -3.13505 0.00005 0.00100 0.00004 0.00103 -3.13402 D87 3.13317 0.00012 -0.00011 0.00452 0.00441 3.13758 D88 -0.00164 0.00002 -0.00039 0.00111 0.00072 -0.00093 D89 -3.01347 -0.00005 0.00038 -0.00412 -0.00374 -3.01720 D90 0.13063 -0.00010 0.00049 -0.00607 -0.00558 0.12505 D91 0.13663 -0.00002 0.00181 -0.00522 -0.00341 0.13322 D92 -3.00246 -0.00006 0.00192 -0.00717 -0.00525 -3.00772 D93 -3.14159 -0.00001 -0.00040 0.00048 0.00008 -3.14151 D94 -0.00186 0.00001 0.00022 -0.00025 -0.00003 -0.00188 D95 -0.00222 -0.00003 -0.00095 0.00056 -0.00038 -0.00260 D96 3.13751 -0.00001 -0.00032 -0.00016 -0.00049 3.13702 D97 3.13876 0.00002 0.00033 0.00000 0.00033 3.13909 D98 -0.00096 0.00000 -0.00029 0.00073 0.00044 -0.00052 D99 -0.00183 -0.00001 0.00051 -0.00130 -0.00079 -0.00262 D100 -3.14155 -0.00003 -0.00012 -0.00057 -0.00069 3.14095 D101 -3.13394 -0.00005 0.00031 -0.00238 -0.00206 -3.13600 D102 0.01648 -0.00004 0.00099 -0.00324 -0.00225 0.01423 D103 0.00516 -0.00001 0.00020 -0.00042 -0.00023 0.00494 D104 -3.12761 0.00000 0.00087 -0.00129 -0.00042 -3.12802 D105 3.13526 0.00005 -0.00043 0.00253 0.00209 3.13735 D106 -0.00311 0.00003 -0.00049 0.00195 0.00147 -0.00165 D107 -0.00390 0.00001 -0.00033 0.00062 0.00030 -0.00360 D108 3.14091 -0.00001 -0.00038 0.00005 -0.00033 3.14058 D109 -0.00295 0.00000 0.00006 -0.00015 -0.00009 -0.00304 D110 -3.14022 0.00001 0.00025 -0.00006 0.00019 -3.14003 D111 3.12992 -0.00001 -0.00061 0.00071 0.00011 3.13003 D112 -0.00734 0.00000 -0.00042 0.00080 0.00039 -0.00696 D113 0.00046 0.00000 0.00019 -0.00025 -0.00006 0.00040 D114 -3.13914 -0.00002 -0.00002 -0.00046 -0.00048 -3.13962 D115 3.13877 0.00002 0.00024 0.00034 0.00058 3.13936 D116 -0.00083 0.00001 0.00003 0.00014 0.00016 -0.00066 D117 -0.00057 0.00001 -0.00020 0.00053 0.00033 -0.00024 D118 -3.14087 0.00002 0.00004 0.00077 0.00081 -3.14006 D119 3.13671 -0.00001 -0.00038 0.00042 0.00004 3.13676 D120 -0.00358 0.00001 -0.00014 0.00067 0.00052 -0.00306 D121 0.00181 -0.00001 0.00007 -0.00033 -0.00025 0.00156 D122 -3.14108 -0.00002 -0.00017 -0.00057 -0.00073 3.14137 D123 3.14142 0.00001 0.00028 -0.00012 0.00016 3.14159 D124 -0.00147 -0.00001 0.00005 -0.00036 -0.00032 -0.00178 Item Value Threshold Converged? Maximum Force 0.001476 0.000002 NO RMS Force 0.000318 0.000001 NO Maximum Displacement 0.177533 0.000006 NO RMS Displacement 0.039081 0.000004 NO Predicted change in Energy=-7.155212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739912 -1.619476 2.590411 2 9 0 -3.535257 -0.889113 1.751285 3 9 0 -6.946266 -0.941561 -1.444016 4 8 0 -0.788437 0.282510 -1.254569 5 7 0 -2.148531 1.987024 0.773175 6 7 0 1.555264 -1.048579 0.234188 7 7 0 -1.944155 2.721697 -0.341405 8 7 0 -3.756419 3.463689 0.768671 9 7 0 8.643504 0.857297 -1.695392 10 6 0 -1.498768 -0.197154 -0.139131 11 6 0 -0.871107 -1.560351 0.264148 12 6 0 -1.344708 0.812108 1.018035 13 6 0 -2.971360 -0.398528 -0.487714 14 6 0 -0.787016 -2.506280 -0.930828 15 6 0 0.484531 -1.383086 0.881877 16 6 0 -3.923886 -0.739441 0.464847 17 6 0 -3.426135 -0.248696 -1.795734 18 6 0 2.648817 -0.953698 1.064147 19 6 0 -5.261311 -0.927234 0.180007 20 6 0 -4.759601 -0.429081 -2.135854 21 6 0 -3.238975 2.431173 1.410550 22 6 0 2.391089 -1.226375 2.380052 23 6 0 -5.653739 -0.765792 -1.136722 24 6 0 3.943612 -0.573220 0.490430 25 6 0 -2.932834 3.595385 -0.296099 26 6 0 5.119195 -0.601481 1.248549 27 6 0 4.010614 -0.170299 -0.847979 28 6 0 6.328158 -0.233024 0.691627 29 6 0 5.214381 0.199104 -1.416762 30 6 0 6.381353 0.170240 -0.647374 31 6 0 7.627770 0.549920 -1.227686 32 1 0 -1.531732 -1.984461 1.020905 33 1 0 -0.298340 1.105697 1.078249 34 1 0 -1.653211 0.390332 1.969286 35 1 0 -0.104473 -2.102020 -1.674259 36 1 0 -1.767237 -2.637803 -1.385605 37 1 0 -0.420109 -3.479980 -0.611651 38 1 0 -1.021421 1.220278 -1.354535 39 1 0 -2.705528 0.011080 -2.556366 40 1 0 -5.965225 -1.186072 0.955676 41 1 0 -5.104979 -0.312722 -3.152184 42 1 0 -3.602551 1.982985 2.319992 43 1 0 3.066073 -1.215266 3.218540 44 1 0 -3.055367 4.350590 -1.054254 45 1 0 5.094587 -0.921028 2.280441 46 1 0 3.102651 -0.150052 -1.431556 47 1 0 7.231278 -0.259159 1.283723 48 1 0 5.257486 0.510742 -2.450351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417537 0.000000 3 F 8.707095 4.674150 0.000000 4 O 4.553819 4.237084 6.281171 0.000000 5 N 4.965107 3.339442 6.042417 2.977746 0.000000 6 N 2.557833 5.314172 8.666247 3.079144 4.819076 7 N 5.886046 4.466420 6.297327 2.849419 1.350482 8 N 7.026684 4.467810 5.871740 4.798158 2.183086 9 N 9.325732 12.777000 15.695222 9.459715 11.128258 10 C 3.805928 2.863523 5.650850 1.406716 2.454613 11 C 2.830261 3.124073 6.341000 2.389450 3.804575 12 C 3.567997 2.868853 6.365101 2.398883 1.444477 13 C 4.973841 2.360460 4.124231 2.411852 2.820948 14 C 3.939169 4.166748 6.375584 2.807518 4.994710 15 C 1.743613 4.142291 7.798812 2.993168 4.278139 16 C 5.200336 1.352167 3.580418 3.719115 3.268113 17 C 6.202680 3.606020 3.604871 2.744538 3.637308 18 C 2.533113 6.222468 9.917493 4.326589 5.634453 19 C 6.504146 2.334444 2.340241 4.850576 4.305130 20 C 7.348419 4.101280 2.350059 4.129549 4.595399 21 C 5.799255 3.350848 5.767832 4.210077 1.338874 22 C 1.710312 5.969144 10.094099 5.059308 5.789313 23 C 7.449770 3.583819 1.340131 4.978352 4.848936 24 C 3.970927 7.590983 11.066490 5.115621 6.614302 25 C 7.001126 4.966429 6.165162 4.061065 2.084539 26 C 4.692017 8.673812 12.366928 6.476662 7.729565 27 C 4.961868 8.013304 11.000151 4.837482 6.724377 28 C 6.062683 9.941845 13.463778 7.395902 8.762963 29 C 6.275790 9.368933 12.214058 6.005588 7.887012 30 C 6.746272 10.257434 13.397618 7.196331 8.836152 31 C 8.168643 11.642949 14.651752 8.420497 10.081903 32 H 2.785126 2.397364 6.039922 3.296882 4.026724 33 H 3.284991 3.861331 7.399190 2.521879 2.071959 34 H 3.186245 2.286176 6.437469 3.339566 2.055590 35 H 4.374156 4.997577 6.943329 2.515935 5.185401 36 H 4.809521 4.002985 5.450045 3.082766 5.118080 37 H 3.880763 4.690437 7.051747 3.834754 5.898586 38 H 5.170018 4.518298 6.307563 0.971434 2.526939 39 H 6.404613 4.478242 4.486503 2.333150 3.911578 40 H 6.915132 2.574086 2.603988 5.817306 4.966789 41 H 8.297454 5.180759 2.589134 4.752660 5.425666 42 H 5.648702 2.928635 5.822470 4.856783 2.122930 43 H 2.443145 6.770286 11.048135 6.091739 6.589884 44 H 7.957977 5.962871 6.580112 4.661370 3.122225 45 H 4.421211 8.646111 12.603735 6.968125 7.949300 46 H 4.890599 7.398548 10.080049 3.919056 6.082997 47 H 6.759861 10.795079 14.453684 8.429244 9.658510 48 H 7.096167 9.845084 12.330996 6.167266 8.210945 6 7 8 9 10 6 N 0.000000 7 N 5.176121 0.000000 8 N 6.990008 2.251027 0.000000 9 N 7.589386 10.835487 12.908252 0.000000 10 C 3.192398 2.959556 4.395777 10.315013 0.000000 11 C 2.479937 4.455790 5.815544 10.010626 1.553995 12 C 3.533612 2.419492 3.592967 10.350318 1.543171 13 C 4.629690 3.288216 4.136610 11.744813 1.526626 14 C 2.994734 5.386848 6.880856 10.041559 2.542723 15 C 1.295324 4.923838 6.441250 8.844798 2.526335 16 C 5.492710 4.068028 4.217423 12.851283 2.557354 17 C 5.438266 3.624165 4.524054 12.120621 2.541994 18 C 1.376115 6.048099 7.786377 6.843320 4.384371 19 C 6.817870 4.958840 4.678828 14.143745 3.845984 20 C 6.773360 4.590663 4.959465 13.471897 3.830630 21 C 6.039638 2.197797 1.321305 12.382135 3.512539 22 C 2.309751 6.464360 7.898425 7.748782 4.747270 23 C 7.343643 5.153263 5.011871 14.399919 4.310721 24 C 2.448638 6.798104 8.698536 5.377098 5.491564 25 C 6.480018 1.320178 1.352543 11.977760 4.057651 26 C 3.732349 7.966328 9.774069 4.818254 6.773963 27 C 2.823332 6.639242 8.726181 4.820553 5.554861 28 C 4.863629 8.844698 10.741057 3.499641 7.870973 29 C 4.203746 7.665801 9.793308 3.502818 6.845125 30 C 5.055077 8.713072 10.752972 2.586062 7.905036 31 C 6.447294 9.855144 11.919532 1.159717 9.221539 32 H 3.320294 4.916697 5.890263 10.908221 2.131018 33 H 2.964658 2.708428 4.196936 9.365434 2.149526 34 H 3.921141 3.295331 3.912861 10.939390 2.194177 35 H 2.739823 5.331902 7.090962 9.234993 2.815882 36 H 4.023478 5.463140 6.769487 10.986138 2.753642 37 H 3.244881 6.391912 7.826288 10.106213 3.487654 38 H 3.782996 2.032764 4.125665 9.677743 1.927221 39 H 5.202347 3.582343 4.907214 11.413057 2.709733 40 H 7.556269 5.755179 5.151124 14.987277 4.703807 41 H 7.507852 5.205668 5.608297 13.874868 4.700702 42 H 6.335931 3.221647 2.150060 12.936628 3.902075 43 H 3.349132 7.298991 8.627913 7.716863 5.757455 44 H 7.215887 2.096720 2.145023 12.226108 4.893099 45 H 4.090260 8.347899 9.992572 5.618230 7.060500 46 H 2.444680 5.908098 8.058968 5.637855 4.779712 47 H 5.825962 9.783410 11.612681 3.480802 8.845454 48 H 4.831633 7.823018 10.016611 3.486428 7.175642 11 12 13 14 15 11 C 0.000000 12 C 2.534010 0.000000 13 C 2.515192 2.525652 0.000000 14 C 1.526375 3.888546 3.067625 0.000000 15 C 1.500256 2.860687 3.845558 2.482800 0.000000 16 C 3.167591 3.060308 1.389569 3.861292 4.474632 17 C 3.534362 3.657177 1.392905 3.579063 4.873371 18 C 3.660313 4.366743 5.856866 4.265605 2.213985 19 C 4.436418 4.366622 2.443206 4.873053 5.806473 20 C 4.707459 4.811347 2.432099 4.642012 6.125174 21 C 4.780513 2.522635 3.417928 5.989373 5.356544 22 C 3.902630 4.468410 6.137204 4.764498 2.429826 23 C 5.046517 5.069566 2.784107 5.172686 6.491083 24 C 4.920076 5.492160 6.985994 5.304294 3.574122 25 C 5.580879 3.463484 3.998693 6.499056 6.152332 26 C 6.145909 6.620680 8.277250 6.577331 4.714389 27 C 5.196178 5.755571 6.994986 5.336752 4.110537 28 C 7.333072 7.750594 9.375460 7.643674 5.958759 29 C 6.553954 7.023223 8.259942 6.600910 5.491680 30 C 7.511590 7.929539 9.371351 7.656998 6.286806 31 C 8.883114 9.252965 10.667177 8.957517 7.694974 32 H 1.090402 2.802818 2.619855 2.153174 2.108625 33 H 2.845810 1.088441 3.443830 4.161919 2.616389 34 H 2.706353 1.085333 2.897700 4.189429 2.982853 35 H 2.153730 4.156774 3.539606 1.087189 2.719857 36 H 2.164633 4.225862 2.696381 1.088556 3.433111 37 H 2.157637 4.683245 4.002447 1.088387 2.728730 38 H 3.220967 2.429033 2.678465 3.757886 3.747924 39 H 3.713461 3.907662 2.125504 3.558112 4.893024 40 H 5.154448 5.034461 3.415674 5.667071 6.453186 41 H 5.581538 5.726745 3.414541 5.328313 6.975812 42 H 4.923669 2.857254 3.735401 6.216797 5.486607 43 H 4.934461 5.329865 7.131197 5.807777 3.486046 44 H 6.438043 4.443151 4.783529 7.223386 7.011028 45 H 6.329587 6.786895 8.543722 6.886111 4.839637 46 H 4.544789 5.167712 6.151925 4.575156 3.704983 47 H 8.269297 8.646718 10.356216 8.616660 6.851516 48 H 7.015525 7.463879 8.508385 6.924405 6.121391 16 17 18 19 20 16 C 0.000000 17 C 2.366181 0.000000 18 C 6.603446 6.751370 0.000000 19 C 1.380255 2.780617 7.959430 0.000000 20 C 2.749252 1.387931 8.087020 2.421379 0.000000 21 C 3.378794 4.182939 6.800253 4.108890 4.803158 22 C 6.616950 7.227250 1.368351 7.967993 8.494791 23 C 2.357564 2.379896 8.591367 1.383416 1.382433 24 C 7.869295 7.723019 1.466427 9.216956 9.091978 25 C 4.511313 4.155624 7.327978 5.109067 4.787285 26 C 9.078025 9.078259 2.502164 10.440440 10.443875 27 C 8.062489 7.497307 2.474759 9.359396 8.868047 28 C 10.267049 10.066451 3.767717 11.621509 11.444277 29 C 9.377060 8.660408 3.750464 10.656380 10.019583 30 C 10.404927 9.883373 4.257272 11.723507 11.255915 31 C 11.745973 11.097265 5.683603 13.049597 12.459140 32 H 2.753484 3.812492 4.305965 3.966686 4.775298 33 H 4.114047 4.458392 3.595420 5.437897 5.708664 34 H 2.948846 4.210343 4.597079 4.237439 5.212799 35 H 4.584791 3.805654 4.049459 5.604587 4.968100 36 H 3.417468 2.937342 5.323442 4.193535 3.794150 37 H 4.576664 4.569402 4.313781 5.529960 5.519273 38 H 3.946511 2.852226 4.903758 4.994326 4.159908 39 H 3.342964 1.079500 6.535130 3.860077 2.142380 40 H 2.146499 3.859522 8.617858 1.078961 3.403546 41 H 3.828836 2.159299 8.849274 3.391985 1.079700 42 H 3.310049 4.685160 7.020033 3.974971 5.197248 43 H 7.527866 8.259901 2.209961 8.869102 9.514662 44 H 5.382417 4.673403 8.072225 5.851924 5.188403 45 H 9.201207 9.469421 2.731708 10.566763 10.809750 46 H 7.301777 6.539679 2.660892 8.553187 7.898665 47 H 11.195486 11.093404 4.639994 12.559032 12.470107 48 H 9.713853 8.741313 4.615348 10.937625 10.065993 21 22 23 24 25 21 C 0.000000 22 C 6.783452 0.000000 23 C 4.747658 8.791991 0.000000 24 C 7.839806 2.531326 9.736213 0.000000 25 C 2.088483 7.665202 5.208631 8.079691 0.000000 26 C 8.892820 3.018833 11.035064 1.399121 9.210580 27 C 8.026528 3.762758 9.686986 1.399347 7.918107 28 C 9.957150 4.397503 12.132294 2.417080 10.069672 29 C 9.188855 4.941535 10.914462 2.418413 8.897625 30 C 10.094433 5.199812 12.081352 2.791042 9.930211 31 C 11.339557 6.602562 13.346829 4.217391 11.030370 32 H 4.750192 4.220250 4.809517 5.679119 5.901887 33 H 3.242629 3.790288 6.090063 4.599832 3.876588 34 H 2.644214 4.374796 5.195011 5.868549 4.128168 35 H 6.315931 4.840664 5.733133 4.838398 6.508408 36 H 5.973191 5.784807 4.321026 6.355769 6.434149 37 H 6.853979 4.683147 5.918902 5.357788 7.514928 38 H 3.745598 5.619473 5.044828 5.592144 3.227215 39 H 4.677375 7.202432 3.363163 7.337263 4.243550 40 H 4.552341 8.476937 2.156801 9.938666 5.798678 41 H 5.641761 9.361167 2.137404 9.757740 5.305538 42 H 1.077100 6.799068 4.869499 8.174720 3.145200 43 H 7.504597 1.076470 9.757329 2.936815 8.454699 44 H 3.129398 8.518268 5.738963 8.695726 1.077102 45 H 9.024534 2.722509 11.279522 2.156352 9.564310 46 H 7.413266 4.024072 8.782963 2.140167 7.193375 47 H 10.811113 5.056171 13.120171 3.396571 10.984649 48 H 9.528088 5.879338 11.063905 3.398446 9.013166 26 27 28 29 30 26 C 0.000000 27 C 2.410457 0.000000 28 C 1.381128 2.783043 0.000000 29 C 2.784579 1.381676 2.423331 0.000000 30 C 2.404812 2.403459 1.399419 1.398075 0.000000 31 C 3.708155 3.707656 2.446580 2.446071 1.426350 32 H 6.797006 6.123848 8.059394 7.498015 8.369158 33 H 5.682706 4.889336 6.771420 6.118585 6.962123 34 H 6.882488 6.350606 8.106986 7.659354 8.452784 35 H 6.170991 4.620414 7.104174 5.801008 6.948640 36 H 7.649073 6.305647 8.696739 7.536048 8.650411 37 H 6.513831 5.535444 7.601340 6.777267 7.719150 38 H 6.913900 5.245157 7.766284 6.319169 7.510241 39 H 8.722322 6.932391 9.602943 8.003687 9.286602 40 H 11.103688 10.188343 12.333097 11.512201 12.523871 41 H 11.134791 9.403386 12.062249 10.476777 11.766186 42 H 9.159493 8.522497 10.304429 9.740834 10.572116 43 H 2.910825 4.303567 4.241613 5.301103 5.277877 44 H 9.831041 8.391011 10.588114 9.260398 10.329209 45 H 1.080517 3.394938 2.125883 3.865017 3.379162 46 H 3.384258 1.079522 3.862471 2.140452 3.386357 47 H 2.139933 3.863253 1.080225 3.401543 2.153112 48 H 3.864975 2.141519 3.401698 1.080409 2.151685 31 32 33 34 35 31 C 0.000000 32 H 9.766050 0.000000 33 H 8.273418 3.327706 0.000000 34 H 9.817469 2.560044 1.772391 0.000000 35 H 8.186562 3.052015 4.231233 4.678229 0.000000 36 H 9.922332 2.504717 4.716146 4.520830 1.770641 37 H 9.021527 2.477402 4.888663 4.812597 1.768484 38 H 8.676057 4.021627 2.540553 3.483640 3.461312 39 H 10.432295 4.261085 4.494793 4.661837 3.465371 40 H 13.876248 4.505279 6.113985 4.701693 6.488754 41 H 12.906228 5.742602 6.558372 6.215983 5.512795 42 H 11.864224 4.660102 3.637220 2.541548 6.699094 43 H 6.610135 5.153744 4.613783 5.139088 5.897302 44 H 11.340396 6.838174 4.762152 5.176048 7.122384 45 H 4.570303 6.828281 5.885282 6.881079 6.638118 46 H 4.583473 5.554920 4.409396 5.871624 3.762277 47 H 2.668144 8.935104 7.655077 8.934538 8.121516 48 H 2.667338 8.023039 6.608494 8.203988 6.014936 36 37 38 39 40 36 H 0.000000 37 H 1.767207 0.000000 38 H 3.929631 4.796444 0.000000 39 H 3.044282 4.603537 2.396409 0.000000 40 H 5.021177 6.202164 5.963958 4.938951 0.000000 41 H 4.434786 6.199503 4.717741 2.493434 4.286873 42 H 6.200928 6.968964 4.554789 5.335909 4.181687 43 H 6.825148 5.652677 6.599431 8.256200 9.310518 44 H 7.113839 8.273953 3.745124 4.605439 6.569758 45 H 7.966922 6.732333 7.429925 9.225254 11.142023 46 H 5.468714 4.916351 4.346459 5.918286 9.433907 47 H 9.682796 8.515272 8.789549 10.656426 13.233082 48 H 7.771343 7.179260 6.413184 7.979379 11.850293 41 42 43 44 45 41 H 0.000000 42 H 6.121460 0.000000 43 H 10.400327 7.450285 0.000000 44 H 5.508965 4.158185 9.311689 0.000000 45 H 11.572147 9.169245 2.254212 10.263133 0.000000 46 H 8.387623 7.973939 4.770682 7.636708 4.282655 47 H 13.109667 11.111836 4.691117 11.512210 2.448870 48 H 10.418798 10.169756 6.318047 9.262669 4.945392 46 47 48 46 H 0.000000 47 H 4.942692 0.000000 48 H 2.473440 4.293240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902453 0.0624964 0.0603755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2275866991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1877453452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.002131 0.000086 0.005394 Rot= 1.000000 0.000450 -0.000147 0.000304 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3078 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1297 384. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55910900 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 -0.000223141 0.000116158 -0.000139256 2 9 -0.000185059 -0.000150653 0.000056298 3 9 -0.000025934 -0.000029302 0.000017373 4 8 -0.000094773 -0.000395243 0.000214584 5 7 -0.000044597 0.000392054 -0.000257227 6 7 0.000206794 0.000110612 0.000105883 7 7 0.000317008 -0.000217143 -0.000018278 8 7 -0.000300932 0.000002861 -0.000019041 9 7 -0.000377519 -0.000034315 -0.000012095 10 6 -0.000028865 -0.000405146 0.000221927 11 6 0.000086723 0.000267930 -0.000325470 12 6 -0.000003090 0.000230598 -0.000176642 13 6 0.000156480 0.000065375 -0.000825115 14 6 0.000089958 0.000294291 0.000045653 15 6 0.000282164 -0.000376717 0.000117530 16 6 -0.000063379 -0.000060911 0.000176672 17 6 0.000387001 -0.000018636 0.000584220 18 6 -0.000179504 0.000206188 -0.000355517 19 6 -0.000139928 -0.000023180 -0.000164588 20 6 -0.000239032 -0.000057288 0.000075248 21 6 0.000388183 0.000518634 -0.000343354 22 6 0.000055105 -0.000206993 0.000109977 23 6 0.000175955 0.000087555 0.000011059 24 6 -0.000032861 0.000060137 -0.000303149 25 6 -0.000211542 -0.000416372 0.000695252 26 6 -0.000147301 0.000106416 -0.000305886 27 6 -0.000179423 -0.000225761 0.000525897 28 6 -0.000146130 0.000065049 -0.000349019 29 6 0.000229381 -0.000056384 0.000352596 30 6 -0.000071927 0.000007291 0.000013945 31 6 0.000747514 0.000067553 0.000069980 32 1 0.000054743 -0.000151763 0.000041418 33 1 0.000012361 -0.000005447 0.000009238 34 1 -0.000059672 0.000051160 0.000038049 35 1 -0.000040565 0.000033733 0.000083425 36 1 -0.000178596 0.000065735 -0.000032546 37 1 0.000032790 -0.000043776 0.000007379 38 1 -0.000066124 0.000043398 0.000070998 39 1 0.000106845 -0.000021577 -0.000067213 40 1 0.000020415 0.000003938 -0.000059673 41 1 0.000007314 0.000010780 0.000079728 42 1 -0.000135850 0.000117307 -0.000005757 43 1 -0.000080726 0.000015689 -0.000075664 44 1 -0.000026444 -0.000015402 0.000065558 45 1 -0.000027433 -0.000024385 0.000073429 46 1 -0.000180178 -0.000047096 0.000024916 47 1 0.000057897 0.000042645 -0.000112591 48 1 0.000075896 0.000000400 0.000059852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825115 RMS 0.000211805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648153 RMS 0.000173571 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= -5.29D-05 DEPred=-7.16D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 8.4853D-01 2.9156D-01 Trust test= 7.40D-01 RLast= 9.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00299 0.00377 0.00440 0.00755 Eigenvalues --- 0.01081 0.01192 0.01320 0.01455 0.01646 Eigenvalues --- 0.01720 0.01736 0.01769 0.01800 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 0.02348 0.02421 Eigenvalues --- 0.02527 0.02577 0.02610 0.03956 0.04488 Eigenvalues --- 0.04806 0.05333 0.05469 0.05684 0.05740 Eigenvalues --- 0.05827 0.06453 0.07533 0.09127 0.12629 Eigenvalues --- 0.14655 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 0.16145 0.16785 Eigenvalues --- 0.16969 0.17213 0.18566 0.21984 0.22162 Eigenvalues --- 0.22297 0.22557 0.23287 0.23641 0.23836 Eigenvalues --- 0.23921 0.24218 0.24615 0.24755 0.24838 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26217 0.26972 0.27824 0.29390 0.29756 Eigenvalues --- 0.29964 0.30730 0.32574 0.33384 0.34560 Eigenvalues --- 0.34941 0.34973 0.35007 0.35213 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 0.38881 0.41398 0.42133 0.42891 Eigenvalues --- 0.43459 0.43749 0.45029 0.45958 0.46551 Eigenvalues --- 0.47303 0.47464 0.47942 0.47978 0.48316 Eigenvalues --- 0.48380 0.48813 0.48986 0.50099 0.52117 Eigenvalues --- 0.53066 0.53419 0.55550 0.56987 0.60047 Eigenvalues --- 0.61959 0.65568 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.29404659D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20147 0.13376 -0.33523 Iteration 1 RMS(Cart)= 0.01980168 RMS(Int)= 0.00008716 Iteration 2 RMS(Cart)= 0.00018011 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29495 -0.00025 -0.00141 -0.00002 -0.00142 3.29353 R2 3.23202 0.00007 -0.00144 0.00084 -0.00060 3.23142 R3 2.55523 0.00002 -0.00133 0.00063 -0.00070 2.55452 R4 2.53248 0.00002 0.00190 -0.00086 0.00103 2.53351 R5 2.65831 -0.00043 0.00200 -0.00203 -0.00003 2.65828 R6 1.83574 0.00005 -0.00005 0.00014 0.00009 1.83584 R7 2.55204 -0.00039 0.00073 -0.00132 -0.00058 2.55146 R8 2.72967 0.00031 0.00086 0.00028 0.00114 2.73081 R9 2.53011 0.00011 -0.00150 0.00117 -0.00033 2.52978 R10 2.44781 -0.00003 0.00155 -0.00084 0.00072 2.44852 R11 2.60048 -0.00038 0.00104 -0.00137 -0.00033 2.60015 R12 2.49477 0.00018 -0.00044 0.00060 0.00016 2.49493 R13 2.49690 -0.00038 0.00223 -0.00197 0.00026 2.49716 R14 2.55594 -0.00034 0.00100 -0.00125 -0.00025 2.55569 R15 2.19155 -0.00034 0.00050 -0.00047 0.00002 2.19157 R16 2.93662 -0.00031 0.00010 -0.00187 -0.00177 2.93485 R17 2.91617 0.00040 0.00034 0.00016 0.00050 2.91667 R18 2.88490 -0.00014 0.00010 -0.00045 -0.00035 2.88455 R19 2.88443 -0.00031 0.00025 -0.00095 -0.00070 2.88373 R20 2.83507 -0.00010 0.00058 -0.00086 -0.00028 2.83479 R21 2.06056 0.00006 -0.00077 0.00047 -0.00030 2.06026 R22 2.05686 0.00001 -0.00025 0.00019 -0.00007 2.05679 R23 2.05098 0.00003 -0.00026 0.00049 0.00023 2.05121 R24 2.62590 0.00044 0.00028 0.00045 0.00073 2.62664 R25 2.63221 -0.00058 0.00045 -0.00119 -0.00073 2.63147 R26 2.05449 -0.00007 0.00013 -0.00007 0.00006 2.05455 R27 2.05707 0.00017 -0.00015 0.00033 0.00018 2.05725 R28 2.05675 0.00005 -0.00015 0.00022 0.00008 2.05683 R29 2.60830 0.00008 0.00015 0.00010 0.00025 2.60855 R30 2.62281 0.00013 0.00025 0.00011 0.00036 2.62317 R31 2.03996 0.00011 -0.00018 0.00027 0.00009 2.04005 R32 2.58581 0.00016 -0.00001 0.00035 0.00033 2.58614 R33 2.77114 -0.00008 0.00007 -0.00034 -0.00027 2.77087 R34 2.61428 -0.00022 -0.00005 -0.00041 -0.00046 2.61382 R35 2.03894 -0.00006 0.00012 -0.00022 -0.00010 2.03884 R36 2.61242 -0.00022 0.00002 -0.00043 -0.00041 2.61201 R37 2.04034 -0.00008 0.00008 -0.00025 -0.00017 2.04017 R38 2.03542 -0.00001 -0.00007 -0.00005 -0.00012 2.03531 R39 2.03423 -0.00011 0.00022 -0.00039 -0.00018 2.03406 R40 2.64396 -0.00016 0.00088 -0.00077 0.00011 2.64407 R41 2.64438 -0.00062 0.00096 -0.00181 -0.00085 2.64353 R42 2.03543 -0.00005 0.00021 -0.00034 -0.00013 2.03529 R43 2.60995 0.00013 -0.00013 0.00038 0.00025 2.61020 R44 2.04188 0.00008 -0.00047 0.00040 -0.00007 2.04181 R45 2.61099 0.00033 -0.00030 0.00079 0.00049 2.61148 R46 2.04000 0.00014 -0.00040 0.00060 0.00020 2.04020 R47 2.64452 -0.00045 0.00082 -0.00133 -0.00051 2.64401 R48 2.04133 -0.00001 -0.00012 0.00001 -0.00011 2.04122 R49 2.64198 -0.00016 0.00058 -0.00063 -0.00005 2.64192 R50 2.04168 -0.00005 -0.00006 -0.00014 -0.00020 2.04147 R51 2.69541 0.00031 -0.00092 0.00115 0.00023 2.69564 A1 1.56052 -0.00015 0.00109 -0.00111 -0.00002 1.56050 A2 1.86466 -0.00017 -0.00018 -0.00114 -0.00132 1.86335 A3 2.09229 -0.00005 0.00059 -0.00054 0.00005 2.09234 A4 1.91313 -0.00005 0.00063 -0.00049 0.00014 1.91327 A5 2.26836 0.00010 -0.00103 0.00079 -0.00025 2.26812 A6 1.95316 -0.00001 -0.00095 0.00012 -0.00083 1.95234 A7 1.79093 -0.00032 0.00136 -0.00265 -0.00129 1.78965 A8 1.79267 -0.00041 0.00154 -0.00374 -0.00220 1.79047 A9 1.87647 -0.00026 0.00144 -0.00468 -0.00324 1.87324 A10 1.89777 -0.00019 0.00058 -0.00205 -0.00147 1.89630 A11 1.92944 -0.00006 -0.00036 -0.00017 -0.00053 1.92891 A12 1.91644 0.00049 -0.00063 0.00389 0.00326 1.91969 A13 1.91044 -0.00015 0.00013 0.00141 0.00153 1.91197 A14 1.93242 0.00015 -0.00109 0.00145 0.00036 1.93277 A15 1.94198 -0.00044 0.00161 -0.00304 -0.00144 1.94054 A16 1.94784 0.00023 0.00134 -0.00096 0.00036 1.94820 A17 1.85104 0.00016 -0.00080 0.00209 0.00129 1.85233 A18 1.92388 0.00005 0.00101 -0.00144 -0.00044 1.92345 A19 1.91312 0.00006 -0.00249 0.00224 -0.00025 1.91287 A20 1.88352 -0.00006 -0.00089 0.00147 0.00058 1.88410 A21 1.92762 0.00029 -0.00064 0.00056 -0.00007 1.92755 A22 1.90176 -0.00012 -0.00099 0.00018 -0.00081 1.90095 A23 1.88230 -0.00011 -0.00042 0.00009 -0.00032 1.88197 A24 1.89006 -0.00015 0.00221 -0.00204 0.00018 1.89024 A25 1.95485 0.00005 0.00036 0.00056 0.00092 1.95577 A26 1.90667 0.00004 -0.00059 0.00066 0.00006 1.90673 A27 2.13774 0.00065 -0.00167 0.00155 -0.00013 2.13761 A28 2.11200 -0.00063 0.00150 -0.00152 -0.00002 2.11198 A29 2.03344 -0.00001 0.00018 -0.00003 0.00015 2.03359 A30 1.91718 -0.00009 0.00263 -0.00182 0.00081 1.91798 A31 1.93087 -0.00012 -0.00005 -0.00056 -0.00061 1.93026 A32 1.92134 0.00005 -0.00078 0.00083 0.00005 1.92139 A33 1.90135 0.00007 -0.00076 0.00045 -0.00031 1.90104 A34 1.89816 0.00003 -0.00041 0.00032 -0.00010 1.89807 A35 1.89440 0.00006 -0.00067 0.00083 0.00015 1.89455 A36 1.98657 0.00018 -0.00021 0.00091 0.00069 1.98726 A37 2.11741 -0.00001 -0.00064 -0.00001 -0.00066 2.11675 A38 2.17920 -0.00017 0.00089 -0.00091 -0.00003 2.17917 A39 2.07410 0.00035 -0.00040 0.00090 0.00049 2.07460 A40 2.04853 -0.00021 0.00038 -0.00060 -0.00023 2.04830 A41 2.16051 -0.00014 0.00003 -0.00029 -0.00026 2.16026 A42 2.12919 0.00006 0.00001 -0.00001 0.00000 2.12919 A43 2.05965 -0.00006 0.00194 -0.00089 0.00106 2.06071 A44 2.09434 -0.00000 -0.00195 0.00089 -0.00106 2.09327 A45 2.00048 -0.00005 0.00048 -0.00033 0.00015 2.00064 A46 2.07554 -0.00011 0.00173 -0.00160 0.00013 2.07568 A47 2.20713 0.00016 -0.00220 0.00193 -0.00028 2.20685 A48 2.04362 0.00004 -0.00066 0.00042 -0.00024 2.04339 A49 2.11348 0.00001 -0.00032 0.00023 -0.00008 2.11340 A50 2.12608 -0.00004 0.00098 -0.00066 0.00032 2.12640 A51 2.06684 0.00005 -0.00074 0.00053 -0.00021 2.06663 A52 2.12233 -0.00001 -0.00063 0.00030 -0.00034 2.12200 A53 2.09401 -0.00004 0.00137 -0.00082 0.00055 2.09456 A54 1.92508 0.00032 -0.00142 0.00269 0.00127 1.92634 A55 2.13985 0.00002 0.00046 0.00013 0.00058 2.14043 A56 2.21823 -0.00035 0.00096 -0.00280 -0.00185 2.21638 A57 1.92401 0.00003 -0.00041 0.00042 0.00001 1.92402 A58 2.10822 -0.00002 -0.00045 -0.00002 -0.00047 2.10775 A59 2.25095 -0.00000 0.00086 -0.00040 0.00046 2.25141 A60 2.06750 -0.00004 -0.00042 0.00009 -0.00033 2.06717 A61 2.08292 0.00004 -0.00076 0.00054 -0.00022 2.08270 A62 2.13276 0.00000 0.00118 -0.00062 0.00056 2.13332 A63 2.12311 0.00021 -0.00177 0.00197 0.00020 2.12331 A64 2.08424 -0.00009 0.00168 -0.00144 0.00024 2.08448 A65 2.07584 -0.00012 0.00009 -0.00052 -0.00044 2.07540 A66 2.00269 0.00046 -0.00209 0.00421 0.00212 2.00482 A67 2.12358 -0.00019 0.00070 -0.00163 -0.00093 2.12264 A68 2.15690 -0.00028 0.00139 -0.00258 -0.00119 2.15571 A69 2.10785 0.00013 -0.00015 0.00051 0.00035 2.10820 A70 2.09938 -0.00009 0.00060 -0.00066 -0.00006 2.09931 A71 2.07593 -0.00004 -0.00044 0.00015 -0.00029 2.07564 A72 2.10881 -0.00005 0.00079 -0.00056 0.00023 2.10904 A73 2.07393 -0.00011 0.00164 -0.00151 0.00013 2.07406 A74 2.10044 0.00016 -0.00243 0.00207 -0.00036 2.10008 A75 2.08976 0.00011 -0.00084 0.00084 -0.00000 2.08976 A76 2.09943 0.00008 -0.00112 0.00114 0.00002 2.09944 A77 2.09399 -0.00019 0.00197 -0.00198 -0.00001 2.09398 A78 2.08881 0.00024 -0.00167 0.00181 0.00013 2.08894 A79 2.10099 -0.00004 -0.00025 0.00011 -0.00014 2.10085 A80 2.09338 -0.00020 0.00192 -0.00192 0.00001 2.09339 A81 2.09530 -0.00031 0.00180 -0.00207 -0.00027 2.09502 A82 2.09348 0.00006 -0.00045 0.00058 0.00013 2.09361 A83 2.09440 0.00025 -0.00134 0.00149 0.00015 2.09455 A84 3.13737 0.00039 -0.00021 0.01341 0.01321 3.15058 A85 3.14209 -0.00003 0.00020 -0.00114 -0.00094 3.14115 D1 0.00625 -0.00005 0.00000 -0.00145 -0.00145 0.00480 D2 -3.13365 0.00002 -0.00393 0.00377 -0.00015 -3.13381 D3 -0.00578 0.00005 0.00016 0.00064 0.00080 -0.00498 D4 3.13303 0.00001 0.00059 -0.00008 0.00051 3.13354 D5 -2.88651 -0.00023 -0.00860 0.00663 -0.00198 -2.88849 D6 -0.81259 0.00010 -0.00823 0.00750 -0.00072 -0.81331 D7 1.31221 0.00013 -0.00943 0.00786 -0.00157 1.31064 D8 3.02535 -0.00006 0.00027 -0.00165 -0.00139 3.02396 D9 0.01644 -0.00008 -0.00095 -0.00003 -0.00098 0.01546 D10 -1.02465 0.00015 -0.00131 0.00824 0.00693 -1.01772 D11 1.04940 0.00006 0.00041 0.00620 0.00661 1.05601 D12 3.11716 -0.00002 -0.00108 0.00714 0.00605 3.12321 D13 1.95362 0.00016 0.00037 0.00610 0.00647 1.96009 D14 -2.25552 0.00007 0.00209 0.00406 0.00615 -2.24937 D15 -0.18776 -0.00001 0.00060 0.00500 0.00560 -0.18216 D16 -0.02344 0.00011 0.00098 0.00049 0.00147 -0.02196 D17 3.12513 0.00001 0.00283 -0.00126 0.00157 3.12670 D18 -3.01479 0.00010 -0.00058 0.00248 0.00190 -3.01290 D19 0.13377 -0.00000 0.00127 0.00072 0.00199 0.13576 D20 -0.00481 0.00003 -0.00016 0.00183 0.00167 -0.00314 D21 3.13502 -0.00004 0.00392 -0.00361 0.00032 3.13534 D22 0.00019 0.00001 0.00029 -0.00134 -0.00105 -0.00086 D23 -3.13359 -0.00003 -0.00086 -0.00156 -0.00243 -3.13602 D24 -0.00458 0.00002 0.00069 -0.00053 0.00017 -0.00442 D25 3.13172 0.00003 0.00073 -0.00021 0.00052 3.13224 D26 0.01905 -0.00009 -0.00050 -0.00079 -0.00129 0.01776 D27 -3.12990 0.00002 -0.00245 0.00108 -0.00138 -3.13128 D28 -0.00886 0.00004 -0.00014 0.00084 0.00070 -0.00816 D29 3.13814 0.00004 -0.00017 0.00051 0.00034 3.13847 D30 -0.90857 0.00001 -0.01275 0.00171 -0.01104 -0.91960 D31 1.24846 -0.00008 -0.00931 -0.00308 -0.01239 1.23607 D32 -2.98785 0.00007 -0.01014 -0.00059 -0.01073 -2.99858 D33 -2.97046 0.00011 -0.01393 0.00473 -0.00920 -2.97965 D34 -0.81343 0.00002 -0.01049 -0.00007 -0.01055 -0.82398 D35 1.23345 0.00017 -0.01132 0.00243 -0.00889 1.22456 D36 1.18799 -0.00029 -0.01226 -0.00045 -0.01272 1.17527 D37 -2.93817 -0.00038 -0.00882 -0.00525 -0.01407 -2.95224 D38 -0.89129 -0.00023 -0.00965 -0.00276 -0.01241 -0.90370 D39 1.29347 -0.00008 -0.00392 -0.00677 -0.01069 1.28278 D40 -0.78768 -0.00001 -0.00369 -0.00608 -0.00977 -0.79745 D41 -2.89134 0.00001 -0.00464 -0.00589 -0.01053 -2.90188 D42 -2.94107 -0.00022 -0.00220 -0.01139 -0.01359 -2.95467 D43 1.26097 -0.00015 -0.00198 -0.01070 -0.01268 1.24829 D44 -0.84270 -0.00013 -0.00293 -0.01051 -0.01344 -0.85614 D45 -0.82952 0.00002 -0.00316 -0.00614 -0.00929 -0.83882 D46 -2.91067 0.00008 -0.00294 -0.00544 -0.00838 -2.91904 D47 1.26885 0.00010 -0.00389 -0.00526 -0.00914 1.25971 D48 -3.02875 -0.00018 -0.01178 -0.00202 -0.01380 -3.04256 D49 0.11497 -0.00015 -0.01321 -0.00170 -0.01491 0.10006 D50 1.19059 0.00026 -0.01341 0.00295 -0.01046 1.18014 D51 -1.94886 0.00029 -0.01484 0.00327 -0.01157 -1.96043 D52 -0.92450 -0.00035 -0.01201 -0.00375 -0.01576 -0.94027 D53 2.21922 -0.00032 -0.01344 -0.00343 -0.01687 2.20235 D54 1.13098 -0.00000 0.00154 -0.00426 -0.00272 1.12826 D55 -0.96873 0.00004 0.00082 -0.00329 -0.00246 -0.97119 D56 -3.06247 0.00001 0.00219 -0.00449 -0.00230 -3.06476 D57 -1.03963 -0.00002 -0.00203 0.00018 -0.00185 -1.04148 D58 -3.13934 0.00002 -0.00274 0.00116 -0.00159 -3.14093 D59 1.05010 -0.00001 -0.00137 -0.00005 -0.00143 1.04867 D60 -3.11040 -0.00002 -0.00002 -0.00213 -0.00215 -3.11254 D61 1.07308 0.00002 -0.00074 -0.00115 -0.00189 1.07119 D62 -1.02066 -0.00001 0.00064 -0.00236 -0.00172 -1.02238 D63 1.87908 0.00015 -0.00104 -0.00484 -0.00588 1.87320 D64 -1.26063 0.00024 -0.00541 0.00097 -0.00444 -1.26507 D65 -2.23687 -0.00021 0.00271 -0.01050 -0.00779 -2.24466 D66 0.90661 -0.00013 -0.00167 -0.00468 -0.00635 0.90026 D67 -0.14808 -0.00014 -0.00028 -0.00772 -0.00800 -0.15608 D68 2.99540 -0.00005 -0.00465 -0.00190 -0.00655 2.98884 D69 0.00882 -0.00005 -0.00135 -0.00090 -0.00224 0.00658 D70 3.14094 -0.00000 -0.00125 -0.00020 -0.00144 3.13950 D71 -3.13482 -0.00008 0.00003 -0.00121 -0.00118 -3.13600 D72 -0.00270 -0.00003 0.00013 -0.00051 -0.00038 -0.00308 D73 3.13965 0.00002 0.00137 0.00078 0.00215 -3.14138 D74 0.00330 0.00002 0.00077 0.00217 0.00294 0.00625 D75 0.00007 0.00005 0.00003 0.00108 0.00111 0.00118 D76 -3.13628 0.00004 -0.00056 0.00247 0.00190 -3.13438 D77 3.13583 0.00005 0.00006 0.00013 0.00019 3.13602 D78 -0.00309 0.00004 -0.00038 0.00048 0.00010 -0.00300 D79 0.00359 -0.00001 -0.00004 -0.00057 -0.00060 0.00298 D80 -3.13534 -0.00001 -0.00048 -0.00022 -0.00070 -3.13604 D81 0.00146 -0.00003 -0.00027 -0.00056 -0.00083 0.00063 D82 -3.14001 -0.00002 0.00013 -0.00027 -0.00014 -3.14015 D83 3.13771 -0.00002 0.00035 -0.00197 -0.00163 3.13608 D84 -0.00376 -0.00002 0.00075 -0.00169 -0.00094 -0.00470 D85 0.00449 -0.00004 -0.00029 0.00023 -0.00006 0.00443 D86 -3.13402 0.00000 -0.00076 0.00102 0.00026 -3.13376 D87 3.13758 -0.00000 0.00100 0.00045 0.00145 3.13903 D88 -0.00093 0.00004 0.00052 0.00124 0.00176 0.00084 D89 -3.01720 -0.00003 -0.00112 -0.00234 -0.00346 -3.02066 D90 0.12505 -0.00004 -0.00160 -0.00314 -0.00475 0.12030 D91 0.13322 -0.00007 -0.00245 -0.00258 -0.00502 0.12820 D92 -3.00772 -0.00008 -0.00293 -0.00338 -0.00631 -3.01403 D93 -3.14151 -0.00001 0.00040 -0.00050 -0.00010 3.14157 D94 -0.00188 0.00003 -0.00022 0.00114 0.00092 -0.00097 D95 -0.00260 0.00000 0.00084 -0.00086 -0.00001 -0.00262 D96 3.13702 0.00004 0.00022 0.00079 0.00101 3.13803 D97 3.13909 0.00002 -0.00026 0.00105 0.00080 3.13989 D98 -0.00052 -0.00001 0.00037 -0.00061 -0.00023 -0.00075 D99 -0.00262 0.00002 -0.00065 0.00077 0.00012 -0.00250 D100 3.14095 -0.00002 -0.00002 -0.00089 -0.00091 3.14004 D101 -3.13600 -0.00002 -0.00072 -0.00070 -0.00141 -3.13742 D102 0.01423 -0.00001 -0.00142 -0.00003 -0.00144 0.01278 D103 0.00494 -0.00000 -0.00024 0.00011 -0.00013 0.00480 D104 -3.12802 0.00000 -0.00093 0.00077 -0.00016 -3.12818 D105 3.13735 0.00001 0.00084 0.00048 0.00133 3.13868 D106 -0.00165 0.00001 0.00077 0.00007 0.00084 -0.00081 D107 -0.00360 -0.00000 0.00038 -0.00030 0.00008 -0.00353 D108 3.14058 -0.00001 0.00030 -0.00071 -0.00041 3.14017 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 3.13003 -0.00000 0.00061 -0.00054 0.00007 3.13010 D112 -0.00696 -0.00000 0.00049 -0.00032 0.00017 -0.00679 D113 0.00040 0.00000 -0.00020 0.00027 0.00007 0.00046 D114 -3.13962 -0.00000 -0.00008 -0.00019 -0.00027 -3.13989 D115 3.13936 0.00001 -0.00012 0.00068 0.00056 3.13992 D116 -0.00066 0.00001 0.00001 0.00022 0.00023 -0.00044 D117 -0.00024 -0.00000 0.00026 -0.00016 0.00010 -0.00014 D118 -3.14006 0.00000 0.00013 0.00031 0.00043 -3.13963 D119 3.13676 -0.00000 0.00038 -0.00037 0.00000 3.13676 D120 -0.00306 0.00000 0.00024 0.00009 0.00033 -0.00273 D121 0.00156 -0.00000 -0.00012 -0.00003 -0.00016 0.00140 D122 3.14137 -0.00001 0.00001 -0.00050 -0.00049 3.14089 D123 3.14159 0.00000 -0.00024 0.00042 0.00018 -3.14142 D124 -0.00178 -0.00000 -0.00011 -0.00004 -0.00015 -0.00193 Item Value Threshold Converged? Maximum Force 0.000648 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.090252 0.000006 NO RMS Displacement 0.019784 0.000004 NO Predicted change in Energy=-2.647423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746643 -1.606683 2.599379 2 9 0 -3.547667 -0.936872 1.741983 3 9 0 -6.935760 -0.950546 -1.477517 4 8 0 -0.784291 0.290884 -1.228310 5 7 0 -2.158063 1.990646 0.783652 6 7 0 1.556065 -1.044338 0.238856 7 7 0 -1.939369 2.720932 -0.330719 8 7 0 -3.761264 3.473573 0.759262 9 7 0 8.637168 0.838839 -1.730541 10 6 0 -1.502368 -0.195714 -0.120884 11 6 0 -0.870180 -1.556888 0.278532 12 6 0 -1.362171 0.811990 1.039750 13 6 0 -2.970711 -0.401420 -0.483750 14 6 0 -0.787487 -2.499091 -0.919011 15 6 0 0.487272 -1.377369 0.891250 16 6 0 -3.927862 -0.765347 0.456143 17 6 0 -3.417049 -0.231223 -1.791770 18 6 0 2.651609 -0.947314 1.065646 19 6 0 -5.262183 -0.956022 0.158318 20 6 0 -4.747311 -0.412679 -2.144424 21 6 0 -3.252509 2.441478 1.408995 22 6 0 2.397186 -1.215399 2.383320 23 6 0 -5.646014 -0.772387 -1.157782 24 6 0 3.945509 -0.571298 0.487354 25 6 0 -2.925757 3.597852 -0.296911 26 6 0 5.122335 -0.593887 1.243842 27 6 0 4.011234 -0.180005 -0.854092 28 6 0 6.331028 -0.231317 0.682169 29 6 0 5.214728 0.183546 -1.427836 30 6 0 6.382857 0.160259 -0.660070 31 6 0 7.628975 0.533339 -1.245578 32 1 0 -1.526844 -1.985162 1.036161 33 1 0 -0.315973 1.102358 1.115800 34 1 0 -1.686456 0.391218 1.986323 35 1 0 -0.110549 -2.090420 -1.665195 36 1 0 -1.769573 -2.633394 -1.369150 37 1 0 -0.414925 -3.472082 -0.604115 38 1 0 -1.022071 1.227660 -1.326761 39 1 0 -2.693233 0.044862 -2.543626 40 1 0 -5.969753 -1.233694 0.924012 41 1 0 -5.085885 -0.280223 -3.160976 42 1 0 -3.626632 1.998872 2.316818 43 1 0 3.073923 -1.201740 3.220235 44 1 0 -3.038100 4.350964 -1.058618 45 1 0 5.099064 -0.904380 2.278489 46 1 0 3.102642 -0.164299 -1.437022 47 1 0 7.234857 -0.253247 1.273246 48 1 0 5.256511 0.485984 -2.464097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429997 0.000000 3 F 8.721865 4.673815 0.000000 4 O 4.538251 4.238664 6.280432 0.000000 5 N 4.967389 3.379314 6.048958 2.970595 0.000000 6 N 2.558020 5.321562 8.664054 3.068006 4.827285 7 N 5.876086 4.501361 6.305460 2.836372 1.350173 8 N 7.036779 4.523648 5.886717 4.789814 2.184015 9 N 9.326799 12.793818 15.677437 9.450734 11.143825 10 C 3.801146 2.864059 5.650839 1.406700 2.455259 11 C 2.828944 3.113686 6.343708 2.385835 3.807727 12 C 3.567845 2.885835 6.364595 2.397831 1.445081 13 C 4.977656 2.360820 4.124407 2.411242 2.826427 14 C 3.940687 4.140049 6.364839 2.807069 4.993524 15 C 1.742861 4.147109 7.803502 2.982025 4.284028 16 C 5.210787 1.351796 3.580613 3.719549 3.291649 17 C 6.205676 3.605886 3.605206 2.742535 3.626920 18 C 2.532982 6.236069 9.918938 4.312862 5.643055 19 C 6.518292 2.334080 2.340266 4.850673 4.325444 20 C 7.356143 4.100985 2.350186 4.127928 4.588443 21 C 5.813591 3.407529 5.779630 4.203872 1.338700 22 C 1.709993 5.985831 10.103470 5.043268 5.795512 23 C 7.461794 3.583120 1.340678 4.977135 4.854825 24 C 3.970568 7.606275 11.063750 5.104690 6.626080 25 C 6.997299 5.010747 6.177530 4.048385 2.083286 26 C 4.691473 8.691071 12.366514 6.463945 7.739236 27 C 4.961797 8.028041 10.991773 4.833098 6.741970 28 C 6.062399 9.960403 13.460654 7.385823 8.775653 29 C 6.275919 9.385236 12.203401 6.003295 7.906600 30 C 6.746332 10.275644 13.389835 7.190825 8.853358 31 C 8.168836 11.662091 14.641968 8.416777 10.100873 32 H 2.784895 2.383448 6.053543 3.295391 4.033516 33 H 3.266353 3.872261 7.400087 2.524414 2.071876 34 H 3.207400 2.299485 6.430686 3.340335 2.055968 35 H 4.376685 4.975270 6.922286 2.513047 5.181145 36 H 4.809855 3.964713 5.434447 3.089016 5.115392 37 H 3.884756 4.663211 7.045727 3.832227 5.899647 38 H 5.155233 4.525596 6.303890 0.971484 2.515247 39 H 6.403972 4.478873 4.486252 2.331233 3.891435 40 H 6.932240 2.573652 2.603975 5.817719 4.994503 41 H 8.304190 5.180377 2.589480 4.750271 5.411939 42 H 5.674980 2.992535 5.834927 4.854283 2.123055 43 H 2.442472 6.789759 11.060096 6.074808 6.595600 44 H 7.949766 6.005351 6.593424 4.646795 3.120821 45 H 4.420381 8.663421 12.607407 6.952709 7.954974 46 H 4.891190 7.411447 10.069228 3.919056 6.103294 47 H 6.759241 10.814337 14.451966 8.417874 9.669628 48 H 7.096263 9.860485 12.316186 6.168996 8.233334 6 7 8 9 10 6 N 0.000000 7 N 5.169114 0.000000 8 N 6.996880 2.252516 0.000000 9 N 7.587286 10.833509 12.917510 0.000000 10 C 3.194306 2.956658 4.397833 10.318502 0.000000 11 C 2.480110 4.451302 5.821941 10.008274 1.553057 12 C 3.550139 2.419794 3.594210 10.376031 1.543436 13 C 4.628953 3.291834 4.145555 11.740340 1.526439 14 C 2.991522 5.377877 6.879874 10.031176 2.540395 15 C 1.295703 4.917099 6.449738 8.843426 2.525745 16 C 5.495317 4.089915 4.253009 12.854376 2.557433 17 C 5.432906 3.610184 4.511293 12.101774 2.541481 18 C 1.375940 6.040111 7.795066 6.843678 4.385006 19 C 6.819296 4.979984 4.715422 14.141474 3.846067 20 C 6.768424 4.581875 4.950417 13.449233 3.830332 21 C 6.053308 2.197507 1.321440 12.401192 3.515439 22 C 2.309864 6.454953 7.908889 7.751201 4.745241 23 C 7.341287 5.160090 5.025486 14.385180 4.310164 24 C 2.448460 6.792629 8.708000 5.377659 5.494577 25 C 6.474852 1.320262 1.352412 11.973666 4.055634 26 C 3.732450 7.958325 9.782504 4.822210 6.775523 27 C 2.823023 6.640710 8.738608 4.817206 5.562162 28 C 4.863929 8.839750 10.751117 3.504952 7.874532 29 C 4.203733 7.669621 9.806942 3.497734 6.853564 30 C 5.055397 8.713493 10.765488 2.586175 7.911650 31 C 6.447701 9.857776 11.933227 1.159730 9.229187 32 H 3.320418 4.917912 5.904837 10.905813 2.131074 33 H 2.980246 2.710648 4.197595 9.398396 2.149863 34 H 3.953278 3.295485 3.912981 10.981469 2.195154 35 H 2.738120 5.317378 7.082635 9.225366 2.812821 36 H 4.021275 5.456737 6.766980 10.976670 2.751699 37 H 3.238726 6.383737 7.829362 10.089265 3.485775 38 H 3.776231 2.015786 4.110814 9.675491 1.926349 39 H 5.194719 3.553395 4.879120 11.387252 2.710298 40 H 7.559315 5.784239 5.202205 14.990137 4.703907 41 H 7.500549 5.188241 5.586937 13.842710 4.700095 42 H 6.359199 3.221441 2.149151 12.966403 3.907825 43 H 3.349222 7.289014 8.639139 7.721648 5.754789 44 H 7.204102 2.096199 2.144171 12.210585 4.889796 45 H 4.090542 8.336090 9.998997 5.623994 7.059611 46 H 2.444368 5.913573 8.072855 5.632355 4.789501 47 H 5.826188 9.776752 11.621878 3.490253 8.847938 48 H 4.831267 7.831154 10.031749 3.477277 7.185945 11 12 13 14 15 11 C 0.000000 12 C 2.536353 0.000000 13 C 2.515633 2.526028 0.000000 14 C 1.526006 3.889764 3.058780 0.000000 15 C 1.500108 2.869805 3.847174 2.481999 0.000000 16 C 3.163464 3.067794 1.389957 3.841727 4.478537 17 C 3.539785 3.650798 1.392517 3.580437 4.874010 18 C 3.659798 4.382494 5.857398 4.263128 2.213530 19 C 4.434544 4.371829 2.443497 4.854338 5.811278 20 C 4.712969 4.806032 2.431928 4.640577 6.127544 21 C 4.789611 2.522886 3.426947 5.992092 5.370067 22 C 3.901593 4.477527 6.139785 4.763969 2.429049 23 C 5.048468 5.068600 2.783735 5.161763 6.494746 24 C 4.919944 5.512721 6.986129 5.300519 3.573833 25 C 5.579236 3.463018 4.003887 6.490910 6.149253 26 C 6.145684 6.638295 8.277621 6.575237 4.714019 27 C 5.196811 5.783094 6.995265 5.330113 4.110743 28 C 7.333312 7.771851 9.376068 7.640670 5.958745 29 C 6.554914 7.052625 8.260441 6.594090 5.492126 30 C 7.512397 7.956104 9.372075 7.651995 6.287194 31 C 8.884120 9.281222 10.668060 8.952046 7.695503 32 H 1.090242 2.801997 2.627378 2.152549 2.108809 33 H 2.842490 1.088406 3.444930 4.163318 2.616232 34 H 2.716242 1.085454 2.894624 4.195592 3.008683 35 H 2.154013 4.160200 3.525487 1.087220 2.720522 36 H 2.163939 4.223677 2.684841 1.088648 3.432253 37 H 2.157381 4.685386 3.996935 1.088427 2.727251 38 H 3.217723 2.426690 2.676148 3.756323 3.739501 39 H 3.722056 3.898820 2.125853 3.569726 4.892518 40 H 5.150413 5.042622 3.415952 5.643921 6.458707 41 H 5.588583 5.718835 3.414116 5.331604 6.977416 42 H 4.939237 2.857862 3.746307 6.225994 5.509578 43 H 4.933121 5.337467 7.134256 5.807492 3.485079 44 H 6.433550 4.442547 4.787502 7.211657 7.003144 45 H 6.329097 6.799115 8.544250 6.886117 4.839089 46 H 4.545959 5.198278 6.152282 4.566475 3.705746 47 H 8.269254 8.665919 10.356766 8.614396 6.851239 48 H 7.016529 7.496010 8.508609 6.915770 6.121771 16 17 18 19 20 16 C 0.000000 17 C 2.366291 0.000000 18 C 6.610147 6.745830 0.000000 19 C 1.380388 2.780772 7.965640 0.000000 20 C 2.749330 1.388123 8.082969 2.421349 0.000000 21 C 3.412881 4.173165 6.816188 4.140772 4.796606 22 C 6.627427 7.225324 1.368526 7.980216 8.496391 23 C 2.357297 2.379723 8.592135 1.383172 1.382215 24 C 7.875823 7.714747 1.466283 9.221598 9.083861 25 C 4.539693 4.139781 7.322712 5.138472 4.776580 26 C 9.086030 9.070146 2.502229 10.447379 10.436623 27 C 8.067750 7.487406 2.474417 9.360739 8.856139 28 C 10.275267 10.057106 3.768001 11.627647 11.434689 29 C 9.382788 8.649396 3.750450 10.657399 10.005558 30 C 10.412185 9.872799 4.257584 11.727011 11.243318 31 C 11.753422 11.085916 5.684036 13.052627 12.444892 32 H 2.754861 3.827058 4.305516 3.972719 4.791683 33 H 4.119370 4.455230 3.606968 5.442306 5.706238 34 H 2.950084 4.201949 4.632291 4.235857 5.203667 35 H 4.563745 3.795468 4.048913 5.581343 4.954194 36 H 3.388141 2.943333 5.321461 4.164740 3.794673 37 H 4.559746 4.574543 4.308850 5.514324 5.522867 38 H 3.948980 2.842621 4.893879 4.995246 4.151710 39 H 3.343555 1.079546 6.525228 3.860281 2.141948 40 H 2.146525 3.859627 8.627280 1.078910 3.403488 41 H 3.828826 2.159198 8.841841 3.391975 1.079609 42 H 3.345707 4.679502 7.047110 4.008185 5.193666 43 H 7.540267 8.258015 2.210279 8.884052 9.517030 44 H 5.409512 4.655916 8.059593 5.881461 5.176164 45 H 9.210085 9.462787 2.731825 10.576069 10.805324 46 H 7.305705 6.529678 2.660807 8.552323 7.885675 47 H 11.204294 11.084129 4.640150 12.566343 12.461069 48 H 9.718350 8.729092 4.615078 10.936149 10.049190 21 22 23 24 25 21 C 0.000000 22 C 6.800082 0.000000 23 C 4.758796 8.799359 0.000000 24 C 7.857334 2.531176 9.733664 0.000000 25 C 2.086644 7.660597 5.219184 8.075343 0.000000 26 C 8.909475 3.018463 11.034355 1.399180 9.204150 27 C 8.047093 3.762715 9.680164 1.398895 7.918617 28 C 9.975786 4.397436 12.129621 2.417487 10.065247 29 C 9.210862 4.941710 10.906074 2.418400 8.899661 30 C 10.115596 5.200021 12.075234 2.791491 9.929714 31 C 11.361974 6.602923 13.339339 4.217962 11.031481 32 H 4.765718 4.219642 4.822009 5.678630 5.907968 33 H 3.240748 3.786798 6.090417 4.621287 3.877398 34 H 2.643747 4.406240 5.188205 5.906976 4.126928 35 H 6.313530 4.841990 5.712797 4.836611 6.492613 36 H 5.972564 5.783911 4.305208 6.353032 6.427666 37 H 6.861100 4.682452 5.912630 5.349695 7.508836 38 H 3.732636 5.605761 5.040793 5.586064 3.209738 39 H 4.656154 7.195514 3.362644 7.323892 4.210170 40 H 4.596250 8.493267 2.156729 9.946952 5.839556 41 H 5.626150 9.360028 2.137465 9.744799 5.282848 42 H 1.077038 6.828056 4.881661 8.203050 3.143174 43 H 7.521793 1.076376 9.766712 2.936964 8.450003 44 H 3.127495 8.507271 5.749763 8.682711 1.077031 45 H 9.038781 2.721740 11.281936 2.156339 9.555131 46 H 7.434907 4.024610 8.774208 2.139929 7.196890 47 H 10.828889 5.055795 13.118546 3.396851 10.978818 48 H 9.551347 5.879446 11.052375 3.398181 9.018310 26 27 28 29 30 26 C 0.000000 27 C 2.409807 0.000000 28 C 1.381258 2.782836 0.000000 29 C 2.784027 1.381936 2.422883 0.000000 30 C 2.404689 2.403751 1.399151 1.398046 0.000000 31 C 3.708247 3.708122 2.446543 2.446255 1.426471 32 H 6.796349 6.123884 8.058997 7.498224 8.369193 33 H 5.698144 4.924394 6.793332 6.156538 6.993968 34 H 6.919635 6.392020 8.146681 7.702334 8.495325 35 H 6.171319 4.614831 7.103541 5.795328 6.945513 36 H 7.647595 6.300963 8.694690 7.531205 8.646931 37 H 6.508471 5.521879 7.593746 6.762774 7.707585 38 H 6.905053 5.247771 7.760959 6.324401 7.511110 39 H 8.708388 6.917729 9.587457 7.987494 9.270195 40 H 11.115128 10.192744 12.343925 11.516613 12.531536 41 H 11.122435 9.385591 12.046496 10.455691 11.746514 42 H 9.187933 8.552145 10.334449 9.771770 10.603407 43 H 2.910602 4.303793 4.241726 5.301568 5.278338 44 H 9.815578 8.382399 10.573940 9.252722 10.318686 45 H 1.080482 3.394283 2.125791 3.864428 3.378861 46 H 3.383894 1.079627 3.862375 2.140557 3.386562 47 H 2.140012 3.862988 1.080167 3.401112 2.152813 48 H 3.864316 2.141582 3.401191 1.080302 2.151574 31 32 33 34 35 31 C 0.000000 32 H 9.766176 0.000000 33 H 8.307954 3.317428 0.000000 34 H 9.861168 2.564267 1.772499 0.000000 35 H 8.182935 3.051933 4.239099 4.687813 0.000000 36 H 9.918477 2.502927 4.716331 4.518228 1.770544 37 H 9.008840 2.477458 4.888088 4.822058 1.768481 38 H 8.679244 4.020003 2.545659 3.481030 3.457610 39 H 10.414967 4.277422 4.490107 4.653387 3.464293 40 H 13.883622 4.507408 6.120388 4.702710 6.462836 41 H 12.884033 5.761037 6.553961 6.204969 5.501649 42 H 11.896519 4.682064 3.634095 2.541272 6.703848 43 H 6.610786 5.152764 4.607484 5.169261 5.898986 44 H 11.331183 6.842404 4.763560 5.174766 7.101402 45 H 4.570178 6.827454 5.890796 6.914276 6.640738 46 H 4.583780 5.555566 4.450646 5.912982 3.753212 47 H 2.668056 8.934380 7.673167 8.972939 8.121861 48 H 2.667512 8.023233 6.651929 8.247424 6.006782 36 37 38 39 40 36 H 0.000000 37 H 1.767413 0.000000 38 H 3.932976 4.793581 0.000000 39 H 3.066855 4.617498 2.381713 0.000000 40 H 4.985907 6.180750 5.966893 4.939110 0.000000 41 H 4.443645 6.208330 4.706659 2.492304 4.286894 42 H 6.204266 6.984143 4.544686 5.321025 4.228428 43 H 6.824334 5.652624 6.584400 8.248406 9.330688 44 H 7.105410 8.263636 3.727103 4.568008 6.611643 45 H 7.966991 6.731016 7.416989 9.212696 11.156244 46 H 5.462556 4.899841 4.354649 5.904278 9.435383 47 H 9.681277 8.509087 8.782368 10.640694 13.245565 48 H 7.765004 7.161774 6.423722 7.962370 11.851818 41 42 43 44 45 41 H 0.000000 42 H 6.109821 0.000000 43 H 10.399591 7.480476 0.000000 44 H 5.482812 4.155993 9.300426 0.000000 45 H 11.563327 9.196093 2.253111 10.245407 0.000000 46 H 8.368837 8.003359 4.771494 7.631481 4.282341 47 H 13.094416 11.141501 4.690819 11.496521 2.448693 48 H 10.394126 10.200795 6.318523 9.258186 4.944697 46 47 48 46 H 0.000000 47 H 4.942537 0.000000 48 H 2.473237 4.292791 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890772 0.0624629 0.0603676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3420448398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3022291863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-125006.chk" B after Tr= 0.001040 -0.002797 -0.002875 Rot= 1.000000 0.000245 -0.000029 -0.000088 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2503 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3344 2790. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912475 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 -0.000225042 0.000012045 0.000020848 2 9 -0.000043055 0.000037750 0.000170742 3 9 0.000311848 0.000042459 0.000097960 4 8 -0.000191504 -0.000305648 0.000112319 5 7 0.000037298 -0.000380419 0.000171600 6 7 -0.000053252 -0.000221274 0.000399195 7 7 -0.000340507 0.000283698 0.000183107 8 7 0.000593739 -0.000414468 -0.000181926 9 7 -0.000158307 -0.000175744 0.000452313 10 6 0.000268368 -0.000091173 -0.000238045 11 6 0.000054874 0.000097027 -0.000019968 12 6 -0.000084271 0.000163421 -0.000074915 13 6 -0.000036381 0.000041086 -0.000177274 14 6 0.000016437 0.000036937 -0.000174879 15 6 0.000217234 0.000018451 -0.000231606 16 6 -0.000033903 0.000073813 0.000020338 17 6 0.000098645 0.000045888 0.000216204 18 6 -0.000122562 0.000175475 -0.000105956 19 6 0.000110276 0.000008280 -0.000033251 20 6 -0.000000711 -0.000059740 0.000128244 21 6 -0.000058719 0.000222742 0.000029907 22 6 0.000164931 -0.000073164 0.000042787 23 6 -0.000420309 -0.000025202 -0.000237235 24 6 0.000161877 -0.000036159 -0.000049551 25 6 -0.000353393 0.000357832 -0.000159910 26 6 -0.000047788 0.000121287 -0.000244094 27 6 -0.000046519 -0.000052313 0.000054937 28 6 -0.000392508 -0.000039927 -0.000143567 29 6 0.000109815 -0.000081105 0.000363161 30 6 0.000230314 -0.000071259 0.000323425 31 6 0.000170453 0.000333495 -0.000870655 32 1 0.000119025 -0.000213728 0.000044758 33 1 0.000046667 -0.000025388 0.000015176 34 1 -0.000116829 -0.000092222 -0.000017247 35 1 -0.000044219 0.000040672 0.000146991 36 1 -0.000084935 0.000006237 -0.000020635 37 1 0.000016078 -0.000029115 -0.000008193 38 1 0.000148045 0.000239244 -0.000107367 39 1 0.000104886 -0.000017099 0.000021343 40 1 -0.000008853 0.000002488 -0.000048477 41 1 -0.000047300 0.000009744 0.000042100 42 1 -0.000071170 -0.000013188 0.000081468 43 1 0.000007031 0.000013234 -0.000059630 44 1 -0.000008954 0.000040399 -0.000013629 45 1 -0.000035515 -0.000027995 0.000099792 46 1 -0.000117501 -0.000034397 0.000059714 47 1 0.000077289 0.000034192 -0.000067975 48 1 0.000078876 0.000022831 -0.000012445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870655 RMS 0.000180327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763659 RMS 0.000130514 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= -1.58D-05 DEPred=-2.65D-05 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 8.4853D-01 1.9972D-01 Trust test= 5.95D-01 RLast= 6.66D-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 0.01453 0.01653 Eigenvalues --- 0.01720 0.01734 0.01781 0.01837 0.02024 Eigenvalues --- 0.02106 0.02120 0.02166 0.02184 0.02192 Eigenvalues --- 0.02221 0.02224 0.02227 0.02230 0.02256 Eigenvalues --- 0.02261 0.02271 0.02285 0.02287 0.02313 Eigenvalues --- 0.02314 0.02325 0.02337 0.02418 0.02525 Eigenvalues --- 0.02564 0.02595 0.02912 0.03950 0.04464 Eigenvalues --- 0.04802 0.05452 0.05675 0.05728 0.05774 Eigenvalues --- 0.05907 0.06466 0.07594 0.09161 0.12631 Eigenvalues --- 0.14151 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16098 0.16128 0.16797 Eigenvalues --- 0.16928 0.17495 0.18566 0.21982 0.22151 Eigenvalues --- 0.22376 0.22953 0.23302 0.23616 0.23789 Eigenvalues --- 0.24045 0.24253 0.24616 0.24808 0.24953 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25441 Eigenvalues --- 0.26423 0.27103 0.28826 0.29630 0.29924 Eigenvalues --- 0.30082 0.31396 0.32704 0.33728 0.34549 Eigenvalues --- 0.34943 0.34972 0.35014 0.35296 0.35457 Eigenvalues --- 0.35860 0.35924 0.35939 0.35987 0.36038 Eigenvalues --- 0.36076 0.36147 0.36192 0.36355 0.36470 Eigenvalues --- 0.36518 0.38717 0.41415 0.42128 0.42889 Eigenvalues --- 0.43518 0.43704 0.44929 0.46084 0.46383 Eigenvalues --- 0.47219 0.47346 0.47975 0.48028 0.48326 Eigenvalues --- 0.48432 0.48803 0.48876 0.49656 0.52657 Eigenvalues --- 0.53049 0.53747 0.55374 0.57215 0.59659 Eigenvalues --- 0.61764 0.65970 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.44440092D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73970 0.64468 -0.13306 -0.25132 Iteration 1 RMS(Cart)= 0.01453850 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00006223 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29353 0.00002 -0.00115 0.00037 -0.00079 3.29274 R2 3.23142 0.00023 -0.00132 0.00118 -0.00014 3.23128 R3 2.55452 0.00015 -0.00119 0.00084 -0.00035 2.55418 R4 2.53351 -0.00033 0.00167 -0.00122 0.00044 2.53395 R5 2.65828 -0.00005 0.00175 -0.00170 0.00005 2.65833 R6 1.83584 0.00020 -0.00004 0.00023 0.00019 1.83603 R7 2.55146 0.00030 0.00056 -0.00064 -0.00008 2.55138 R8 2.73081 0.00019 0.00068 0.00012 0.00080 2.73161 R9 2.52978 0.00001 -0.00123 0.00101 -0.00022 2.52956 R10 2.44852 -0.00034 0.00135 -0.00108 0.00027 2.44879 R11 2.60015 -0.00021 0.00092 -0.00120 -0.00028 2.59987 R12 2.49493 0.00003 -0.00037 0.00046 0.00009 2.49503 R13 2.49716 -0.00015 0.00188 -0.00175 0.00013 2.49729 R14 2.55569 -0.00034 0.00087 -0.00119 -0.00032 2.55537 R15 2.19157 -0.00037 0.00046 -0.00052 -0.00006 2.19151 R16 2.93485 0.00019 -0.00012 -0.00061 -0.00074 2.93412 R17 2.91667 0.00006 -0.00021 0.00044 0.00023 2.91690 R18 2.88455 -0.00010 0.00014 -0.00043 -0.00029 2.88426 R19 2.88373 -0.00001 0.00036 -0.00069 -0.00033 2.88341 R20 2.83479 0.00002 0.00041 -0.00052 -0.00012 2.83468 R21 2.06026 0.00005 -0.00071 0.00055 -0.00016 2.06010 R22 2.05679 0.00004 -0.00021 0.00021 -0.00000 2.05678 R23 2.05121 0.00005 -0.00012 0.00031 0.00019 2.05140 R24 2.62664 0.00011 0.00005 0.00039 0.00044 2.62708 R25 2.63147 -0.00028 0.00057 -0.00111 -0.00054 2.63093 R26 2.05455 -0.00012 0.00020 -0.00026 -0.00006 2.05449 R27 2.05725 0.00008 -0.00025 0.00039 0.00014 2.05739 R28 2.05683 0.00003 -0.00014 0.00020 0.00006 2.05689 R29 2.60855 0.00001 0.00011 0.00004 0.00015 2.60870 R30 2.62317 0.00005 0.00021 0.00003 0.00024 2.62341 R31 2.04005 0.00005 -0.00023 0.00030 0.00007 2.04012 R32 2.58614 0.00001 -0.00002 0.00021 0.00019 2.58633 R33 2.77087 0.00003 0.00003 -0.00015 -0.00012 2.77075 R34 2.61382 0.00001 -0.00001 -0.00022 -0.00023 2.61359 R35 2.03884 -0.00003 0.00011 -0.00019 -0.00007 2.03877 R36 2.61201 -0.00011 0.00006 -0.00036 -0.00029 2.61172 R37 2.04017 -0.00002 0.00008 -0.00019 -0.00011 2.04006 R38 2.03531 0.00009 -0.00008 0.00010 0.00002 2.03533 R39 2.03406 -0.00004 0.00021 -0.00033 -0.00012 2.03394 R40 2.64407 -0.00019 0.00079 -0.00083 -0.00004 2.64403 R41 2.64353 -0.00022 0.00090 -0.00146 -0.00056 2.64297 R42 2.03529 0.00004 0.00015 -0.00017 -0.00002 2.03527 R43 2.61020 -0.00001 -0.00011 0.00023 0.00012 2.61032 R44 2.04181 0.00011 -0.00044 0.00048 0.00004 2.04185 R45 2.61148 0.00009 -0.00031 0.00061 0.00030 2.61178 R46 2.04020 0.00007 -0.00036 0.00051 0.00015 2.04035 R47 2.64401 -0.00015 0.00079 -0.00112 -0.00033 2.64368 R48 2.04122 0.00003 -0.00011 0.00007 -0.00004 2.04118 R49 2.64192 -0.00019 0.00052 -0.00066 -0.00015 2.64178 R50 2.04147 0.00002 -0.00005 -0.00004 -0.00009 2.04138 R51 2.69564 0.00022 -0.00086 0.00112 0.00026 2.69589 A1 1.56050 -0.00005 0.00094 -0.00091 0.00004 1.56054 A2 1.86335 0.00036 -0.00017 0.00027 0.00010 1.86344 A3 2.09234 0.00046 0.00051 0.00022 0.00072 2.09307 A4 1.91327 -0.00031 0.00054 -0.00082 -0.00027 1.91299 A5 2.26812 -0.00015 -0.00098 0.00054 -0.00044 2.26767 A6 1.95234 0.00023 -0.00089 0.00064 -0.00025 1.95209 A7 1.78965 0.00030 0.00096 -0.00110 -0.00014 1.78950 A8 1.79047 0.00043 0.00100 -0.00163 -0.00063 1.78984 A9 1.87324 -0.00020 0.00146 -0.00338 -0.00191 1.87132 A10 1.89630 0.00020 0.00076 -0.00085 -0.00009 1.89621 A11 1.92891 0.00003 0.00103 -0.00105 -0.00001 1.92890 A12 1.91969 0.00012 -0.00149 0.00326 0.00178 1.92147 A13 1.91197 0.00017 0.00045 0.00073 0.00118 1.91314 A14 1.93277 -0.00031 -0.00212 0.00116 -0.00096 1.93182 A15 1.94054 -0.00021 0.00202 -0.00296 -0.00094 1.93960 A16 1.94820 0.00006 0.00070 -0.00045 0.00025 1.94845 A17 1.85233 0.00014 -0.00105 0.00222 0.00118 1.85351 A18 1.92345 0.00011 0.00086 -0.00096 -0.00011 1.92334 A19 1.91287 -0.00000 -0.00179 0.00151 -0.00027 1.91259 A20 1.88410 -0.00010 -0.00097 0.00092 -0.00005 1.88405 A21 1.92755 0.00035 -0.00109 0.00146 0.00037 1.92792 A22 1.90095 0.00004 -0.00035 0.00078 0.00044 1.90138 A23 1.88197 -0.00021 -0.00052 -0.00059 -0.00111 1.88086 A24 1.89024 -0.00009 0.00223 -0.00173 0.00050 1.89074 A25 1.95577 -0.00017 0.00001 -0.00033 -0.00033 1.95544 A26 1.90673 0.00008 -0.00031 0.00047 0.00016 1.90689 A27 2.13761 0.00020 -0.00233 0.00224 -0.00009 2.13752 A28 2.11198 -0.00025 0.00215 -0.00222 -0.00007 2.11191 A29 2.03359 0.00004 0.00019 -0.00003 0.00016 2.03375 A30 1.91798 -0.00016 0.00237 -0.00221 0.00017 1.91815 A31 1.93026 -0.00001 0.00009 -0.00038 -0.00030 1.92996 A32 1.92139 0.00005 -0.00070 0.00082 0.00012 1.92151 A33 1.90104 0.00008 -0.00070 0.00062 -0.00009 1.90096 A34 1.89807 0.00005 -0.00045 0.00042 -0.00003 1.89804 A35 1.89455 0.00001 -0.00065 0.00078 0.00013 1.89468 A36 1.98726 -0.00004 -0.00017 0.00043 0.00026 1.98752 A37 2.11675 0.00004 -0.00068 0.00035 -0.00034 2.11641 A38 2.17917 0.00000 0.00088 -0.00080 0.00008 2.17925 A39 2.07460 0.00015 -0.00069 0.00105 0.00036 2.07496 A40 2.04830 -0.00004 0.00056 -0.00067 -0.00010 2.04820 A41 2.16026 -0.00011 0.00012 -0.00038 -0.00026 2.15999 A42 2.12919 0.00002 -0.00009 0.00008 -0.00001 2.12918 A43 2.06071 -0.00010 0.00186 -0.00138 0.00049 2.06119 A44 2.09327 0.00008 -0.00177 0.00129 -0.00048 2.09279 A45 2.00064 -0.00005 0.00047 -0.00043 0.00004 2.00068 A46 2.07568 -0.00016 0.00141 -0.00152 -0.00011 2.07557 A47 2.20685 0.00022 -0.00188 0.00195 0.00007 2.20692 A48 2.04339 0.00008 -0.00064 0.00061 -0.00003 2.04335 A49 2.11340 -0.00000 -0.00026 0.00022 -0.00004 2.11336 A50 2.12640 -0.00008 0.00091 -0.00083 0.00007 2.12647 A51 2.06663 0.00005 -0.00061 0.00054 -0.00008 2.06655 A52 2.12200 0.00003 -0.00059 0.00046 -0.00013 2.12187 A53 2.09456 -0.00008 0.00120 -0.00100 0.00020 2.09476 A54 1.92634 -0.00004 -0.00105 0.00163 0.00058 1.92692 A55 2.14043 0.00007 0.00032 0.00015 0.00046 2.14090 A56 2.21638 -0.00003 0.00072 -0.00176 -0.00104 2.21534 A57 1.92402 -0.00008 -0.00036 0.00028 -0.00009 1.92394 A58 2.10775 0.00009 -0.00041 0.00027 -0.00014 2.10761 A59 2.25141 -0.00000 0.00078 -0.00055 0.00023 2.25163 A60 2.06717 0.00002 -0.00036 0.00019 -0.00017 2.06700 A61 2.08270 0.00007 -0.00068 0.00062 -0.00006 2.08264 A62 2.13332 -0.00009 0.00104 -0.00081 0.00023 2.13354 A63 2.12331 0.00020 -0.00148 0.00181 0.00033 2.12363 A64 2.08448 -0.00016 0.00137 -0.00141 -0.00004 2.08444 A65 2.07540 -0.00005 0.00012 -0.00040 -0.00029 2.07511 A66 2.00482 -0.00038 -0.00146 0.00195 0.00049 2.00531 A67 2.12264 0.00020 0.00043 -0.00060 -0.00017 2.12247 A68 2.15571 0.00018 0.00103 -0.00135 -0.00032 2.15539 A69 2.10820 0.00002 -0.00019 0.00037 0.00018 2.10838 A70 2.09931 -0.00004 0.00057 -0.00064 -0.00007 2.09924 A71 2.07564 0.00003 -0.00037 0.00027 -0.00010 2.07553 A72 2.10904 -0.00004 0.00073 -0.00063 0.00010 2.10914 A73 2.07406 -0.00010 0.00147 -0.00155 -0.00008 2.07398 A74 2.10008 0.00014 -0.00220 0.00218 -0.00002 2.10006 A75 2.08976 0.00014 -0.00076 0.00092 0.00016 2.08992 A76 2.09944 0.00004 -0.00103 0.00110 0.00008 2.09952 A77 2.09398 -0.00018 0.00179 -0.00202 -0.00024 2.09374 A78 2.08894 0.00017 -0.00155 0.00179 0.00023 2.08918 A79 2.10085 -0.00000 -0.00021 0.00017 -0.00003 2.10082 A80 2.09339 -0.00017 0.00176 -0.00196 -0.00020 2.09319 A81 2.09502 -0.00023 0.00166 -0.00204 -0.00038 2.09464 A82 2.09361 0.00025 -0.00037 0.00080 0.00043 2.09404 A83 2.09455 -0.00002 -0.00129 0.00125 -0.00004 2.09451 A84 3.15058 -0.00076 -0.00498 -0.00542 -0.01040 3.14018 A85 3.14115 0.00004 0.00058 -0.00003 0.00055 3.14170 D1 0.00480 0.00002 0.00100 -0.00130 -0.00030 0.00450 D2 -3.13381 0.00005 -0.00365 0.00435 0.00071 -3.13310 D3 -0.00498 0.00000 -0.00103 0.00122 0.00019 -0.00479 D4 3.13354 -0.00001 0.00016 -0.00003 0.00012 3.13366 D5 -2.88849 0.00005 -0.00557 0.00581 0.00023 -2.88826 D6 -0.81331 0.00019 -0.00611 0.00734 0.00123 -0.81208 D7 1.31064 -0.00005 -0.00759 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3.13250 D26 0.01776 -0.00002 0.00083 -0.00147 -0.00064 0.01712 D27 -3.13128 0.00000 -0.00251 0.00169 -0.00082 -3.13210 D28 -0.00816 -0.00001 -0.00054 0.00060 0.00006 -0.00810 D29 3.13847 0.00002 -0.00071 0.00103 0.00032 3.13880 D30 -0.91960 0.00004 -0.00101 -0.00368 -0.00468 -0.92429 D31 1.23607 0.00007 0.00208 -0.00742 -0.00533 1.23074 D32 -2.99858 0.00007 0.00067 -0.00522 -0.00455 -3.00313 D33 -2.97965 -0.00016 -0.00195 -0.00249 -0.00444 -2.98410 D34 -0.82398 -0.00013 0.00114 -0.00623 -0.00509 -0.82907 D35 1.22456 -0.00013 -0.00027 -0.00404 -0.00431 1.22025 D36 1.17527 0.00004 0.00135 -0.00652 -0.00517 1.17010 D37 -2.95224 0.00007 0.00444 -0.01026 -0.00581 -2.95805 D38 -0.90370 0.00007 0.00303 -0.00806 -0.00503 -0.90874 D39 1.28278 0.00020 0.00190 0.00625 0.00815 1.29093 D40 -0.79745 -0.00000 0.00159 0.00550 0.00710 -0.79035 D41 -2.90188 0.00006 0.00050 0.00628 0.00678 -2.89510 D42 -2.95467 0.00014 0.00327 0.00353 0.00680 -2.94787 D43 1.24829 -0.00006 0.00296 0.00278 0.00575 1.25404 D44 -0.85614 0.00000 0.00186 0.00356 0.00542 -0.85072 D45 -0.83882 0.00023 0.00146 0.00737 0.00883 -0.82999 D46 -2.91904 0.00003 0.00115 0.00662 0.00777 -2.91127 D47 1.25971 0.00009 0.00006 0.00740 0.00745 1.26716 D48 -3.04256 0.00004 -0.00425 0.00546 0.00121 -3.04134 D49 0.10006 -0.00001 -0.00653 0.00557 -0.00095 0.09911 D50 1.18014 0.00017 -0.00694 0.00979 0.00285 1.18298 D51 -1.96043 0.00012 -0.00921 0.00990 0.00068 -1.95975 D52 -0.94027 0.00011 -0.00401 0.00447 0.00046 -0.93981 D53 2.20235 0.00006 -0.00628 0.00458 -0.00170 2.20065 D54 1.12826 -0.00001 0.00026 -0.00197 -0.00172 1.12655 D55 -0.97119 0.00000 -0.00046 -0.00107 -0.00153 -0.97271 D56 -3.06476 -0.00003 0.00075 -0.00232 -0.00157 -3.06634 D57 -1.04148 -0.00002 -0.00269 0.00139 -0.00129 -1.04277 D58 -3.14093 -0.00000 -0.00340 0.00230 -0.00110 3.14115 D59 1.04867 -0.00004 -0.00220 0.00105 -0.00115 1.04752 D60 -3.11254 0.00004 -0.00092 -0.00008 -0.00100 -3.11354 D61 1.07119 0.00005 -0.00163 0.00082 -0.00082 1.07038 D62 -1.02238 0.00002 -0.00043 -0.00043 -0.00086 -1.02325 D63 1.87320 0.00001 -0.00148 -0.00504 -0.00652 1.86668 D64 -1.26507 0.00005 -0.00665 0.00126 -0.00539 -1.27046 D65 -2.24466 -0.00013 0.00224 -0.00987 -0.00764 -2.25230 D66 0.90026 -0.00010 -0.00293 -0.00358 -0.00651 0.89376 D67 -0.15608 -0.00013 -0.00002 -0.00803 -0.00806 -0.16414 D68 2.98884 -0.00010 -0.00519 -0.00174 -0.00693 2.98191 D69 0.00658 0.00002 -0.00087 -0.00021 -0.00107 0.00551 D70 3.13950 -0.00002 -0.00153 0.00007 -0.00145 3.13805 D71 -3.13600 0.00007 0.00132 -0.00031 0.00100 -3.13500 D72 -0.00308 0.00003 0.00065 -0.00003 0.00062 -0.00246 D73 -3.14138 0.00002 0.00151 0.00025 0.00177 -3.13961 D74 0.00625 0.00004 0.00154 0.00117 0.00272 0.00897 D75 0.00118 -0.00003 -0.00062 0.00035 -0.00027 0.00091 D76 -3.13438 -0.00001 -0.00058 0.00127 0.00068 -3.13369 D77 3.13602 -0.00005 -0.00082 -0.00019 -0.00100 3.13502 D78 -0.00300 -0.00004 -0.00102 0.00027 -0.00074 -0.00374 D79 0.00298 -0.00001 -0.00016 -0.00048 -0.00063 0.00235 D80 -3.13604 0.00000 -0.00036 -0.00001 -0.00037 -3.13641 D81 0.00063 0.00002 0.00010 -0.00013 -0.00003 0.00060 D82 -3.14015 0.00000 0.00049 -0.00035 0.00014 -3.14001 D83 3.13608 -0.00001 0.00007 -0.00108 -0.00100 3.13508 D84 -0.00470 -0.00002 0.00047 -0.00130 -0.00083 -0.00553 D85 0.00443 -0.00002 0.00090 -0.00097 -0.00006 0.00437 D86 -3.13376 -0.00001 -0.00040 0.00042 0.00002 -3.13374 D87 3.13903 0.00000 0.00140 -0.00033 0.00107 3.14010 D88 0.00084 0.00002 0.00010 0.00105 0.00115 0.00199 D89 -3.02066 -0.00005 -0.00081 -0.00257 -0.00338 -3.02404 D90 0.12030 -0.00004 -0.00127 -0.00271 -0.00397 0.11632 D91 0.12820 -0.00007 -0.00132 -0.00324 -0.00456 0.12364 D92 -3.01403 -0.00007 -0.00178 -0.00337 -0.00515 -3.01918 D93 3.14157 0.00001 0.00035 -0.00024 0.00010 -3.14152 D94 -0.00097 -0.00001 -0.00041 0.00070 0.00029 -0.00068 D95 -0.00262 -0.00001 0.00055 -0.00071 -0.00016 -0.00278 D96 3.13803 -0.00002 -0.00021 0.00024 0.00003 3.13806 D97 3.13989 -0.00001 -0.00032 0.00054 0.00022 3.14010 D98 -0.00075 0.00000 0.00044 -0.00042 0.00003 -0.00073 D99 -0.00250 0.00000 -0.00071 0.00075 0.00005 -0.00246 D100 3.14004 0.00002 0.00006 -0.00020 -0.00014 3.13990 D101 -3.13742 -0.00000 -0.00065 -0.00014 -0.00079 -3.13820 D102 0.01278 -0.00000 -0.00121 0.00035 -0.00085 0.01193 D103 0.00480 -0.00001 -0.00020 -0.00000 -0.00020 0.00461 D104 -3.12818 -0.00001 -0.00075 0.00049 -0.00027 -3.12845 D105 3.13868 -0.00000 0.00077 -0.00005 0.00072 3.13941 D106 -0.00081 -0.00000 0.00070 -0.00028 0.00042 -0.00038 D107 -0.00353 0.00000 0.00033 -0.00018 0.00015 -0.00338 D108 3.14017 0.00000 0.00026 -0.00041 -0.00015 3.14002 D109 -0.00300 0.00000 -0.00009 0.00019 0.00010 -0.00290 D110 -3.13989 -0.00000 -0.00015 0.00021 0.00007 -3.13982 D111 3.13010 0.00001 0.00047 -0.00030 0.00016 3.13027 D112 -0.00679 0.00000 0.00041 -0.00028 0.00014 -0.00665 D113 0.00046 -0.00000 -0.00018 0.00018 -0.00000 0.00046 D114 -3.13989 -0.00000 -0.00010 -0.00008 -0.00018 -3.14007 D115 3.13992 0.00000 -0.00010 0.00040 0.00031 3.14023 D116 -0.00044 0.00000 -0.00002 0.00015 0.00013 -0.00031 D117 -0.00014 -0.00000 0.00024 -0.00019 0.00005 -0.00009 D118 -3.13963 -0.00000 0.00017 0.00002 0.00019 -3.13944 D119 3.13676 0.00000 0.00029 -0.00021 0.00008 3.13685 D120 -0.00273 0.00000 0.00022 -0.00000 0.00022 -0.00251 D121 0.00140 -0.00000 -0.00011 0.00001 -0.00010 0.00130 D122 3.14089 0.00000 -0.00003 -0.00020 -0.00023 3.14065 D123 -3.14142 -0.00000 -0.00019 0.00027 0.00007 -3.14135 D124 -0.00193 0.00000 -0.00012 0.00006 -0.00006 -0.00199 Item Value Threshold Converged? Maximum Force 0.000764 0.000002 NO RMS Force 0.000131 0.000001 NO Maximum Displacement 0.080920 0.000006 NO RMS Displacement 0.014526 0.000004 NO Predicted change in Energy=-1.502417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750331 -1.591077 2.602823 2 9 0 -3.553797 -0.935815 1.737950 3 9 0 -6.928316 -0.945117 -1.495524 4 8 0 -0.778460 0.297272 -1.219461 5 7 0 -2.173902 1.988929 0.792394 6 7 0 1.560338 -1.042309 0.239363 7 7 0 -1.965474 2.720872 -0.322809 8 7 0 -3.789699 3.458798 0.773829 9 7 0 8.650295 0.810660 -1.734078 10 6 0 -1.500735 -0.191496 -0.115693 11 6 0 -0.866644 -1.551631 0.282725 12 6 0 -1.368087 0.816006 1.046167 13 6 0 -2.967116 -0.398422 -0.485086 14 6 0 -0.784063 -2.492172 -0.915913 15 6 0 0.491304 -1.370971 0.893855 16 6 0 -3.928222 -0.763272 0.450748 17 6 0 -3.408040 -0.226070 -1.794354 18 6 0 2.655877 -0.942013 1.065522 19 6 0 -5.261369 -0.953426 0.147020 20 6 0 -4.737049 -0.406586 -2.152664 21 6 0 -3.269230 2.431419 1.421893 22 6 0 2.401237 -1.202791 2.384724 23 6 0 -5.639628 -0.767569 -1.170252 24 6 0 3.950311 -0.571734 0.484888 25 6 0 -2.959296 3.589284 -0.285398 26 6 0 5.126732 -0.587595 1.242141 27 6 0 4.017299 -0.193574 -0.859950 28 6 0 6.336106 -0.231406 0.677702 29 6 0 5.221562 0.163559 -1.436487 30 6 0 6.389294 0.146964 -0.668083 31 6 0 7.636040 0.513262 -1.256858 32 1 0 -1.521513 -1.982110 1.040534 33 1 0 -0.324209 1.114392 1.123014 34 1 0 -1.689681 0.391527 1.992119 35 1 0 -0.109701 -2.081143 -1.663089 36 1 0 -1.766889 -2.628059 -1.364138 37 1 0 -0.408592 -3.464708 -0.602956 38 1 0 -1.016878 1.233991 -1.317904 39 1 0 -2.681312 0.050110 -2.543414 40 1 0 -5.972118 -1.232130 0.909335 41 1 0 -5.071330 -0.272531 -3.170366 42 1 0 -3.636177 1.987105 2.331822 43 1 0 3.077811 -1.185396 3.221620 44 1 0 -3.080921 4.341122 -1.046919 45 1 0 5.102659 -0.887775 2.279831 46 1 0 3.109077 -0.183122 -1.443719 47 1 0 7.239563 -0.248163 1.269480 48 1 0 5.264212 0.455731 -2.475604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438794 0.000000 3 F 8.727848 4.673631 0.000000 4 O 4.529119 4.239019 6.280165 0.000000 5 N 4.964397 3.369320 6.037189 2.975992 0.000000 6 N 2.557968 5.330243 8.664672 3.064739 4.841364 7 N 5.876038 4.487856 6.280489 2.843734 1.350133 8 N 7.032662 4.505309 5.864755 4.799585 2.184413 9 N 9.326654 12.808006 15.679056 9.456734 11.177416 10 C 3.796900 2.864449 5.650710 1.406727 2.456020 11 C 2.828253 3.117323 6.346172 2.383859 3.808445 12 C 3.564396 2.885268 6.362224 2.397877 1.445506 13 C 4.977652 2.361118 4.124436 2.411122 2.821452 14 C 3.943074 4.139645 6.362482 2.805917 4.993019 15 C 1.742444 4.155082 7.806488 2.976818 4.289820 16 C 5.215893 1.351612 3.580727 3.719590 3.281611 17 C 6.204067 3.605850 3.605367 2.742093 3.622235 18 C 2.532920 6.245979 9.920470 4.307163 5.656128 19 C 6.525189 2.333917 2.340243 4.850566 4.313515 20 C 7.357242 4.100859 2.350213 4.127555 4.580566 21 C 5.807920 3.393985 5.770722 4.211326 1.338584 22 C 1.709919 5.996000 10.107585 5.034959 5.801249 23 C 7.466313 3.582825 1.340911 4.976672 4.843709 24 C 3.970464 7.616716 11.063724 5.101104 6.645115 25 C 6.995662 4.992383 6.146407 4.057814 2.083174 26 C 4.691622 8.701648 12.367167 6.458620 7.754999 27 C 4.961541 8.038750 10.989780 4.834200 6.769382 28 C 6.062646 9.971484 13.460208 7.382126 8.795640 29 C 6.275881 9.396414 12.200499 6.005435 7.936799 30 C 6.746667 10.287199 13.387906 7.190501 8.879986 31 C 8.169355 11.673952 14.639136 8.417355 10.129758 32 H 2.784766 2.389833 6.061392 3.294737 4.031915 33 H 3.265583 3.874498 7.396794 2.522147 2.072556 34 H 3.202707 2.302470 6.433784 3.339679 2.055603 35 H 4.379249 4.973996 6.914632 2.510160 5.182260 36 H 4.811289 3.959757 5.430459 3.091195 5.112032 37 H 3.889809 4.665561 7.046404 3.830062 5.899617 38 H 5.145496 4.525733 6.302790 0.971584 2.522300 39 H 6.399485 4.479214 4.486156 2.331262 3.891542 40 H 6.941762 2.573457 2.603851 5.817639 4.981499 41 H 8.304216 5.180195 2.589569 4.749677 5.404883 42 H 5.667299 2.983778 5.838209 4.861449 2.123225 43 H 2.442264 6.800132 11.064889 6.065669 6.599846 44 H 7.949219 5.985413 6.553474 4.656588 3.120667 45 H 4.420602 8.673533 12.609559 6.945282 7.964687 46 H 4.890861 7.421824 10.066409 3.923521 6.134157 47 H 6.759538 10.825385 14.451982 8.413146 9.687390 48 H 7.096123 9.871561 12.311810 6.173888 8.267772 6 7 8 9 10 6 N 0.000000 7 N 5.187381 0.000000 8 N 7.012027 2.252764 0.000000 9 N 7.589166 10.878196 12.963629 0.000000 10 C 3.196892 2.956479 4.399461 10.327966 0.000000 11 C 2.480228 4.452907 5.821498 10.010996 1.552667 12 C 3.560890 2.420636 3.594820 10.397007 1.543559 13 C 4.630038 3.280185 4.140007 11.746748 1.526284 14 C 2.988809 5.378041 6.877727 10.029217 2.539110 15 C 1.295844 4.925364 6.455081 8.845037 2.525583 16 C 5.499713 4.073086 4.236679 12.863507 2.557436 17 C 5.430196 3.595957 4.507714 12.102970 2.541045 18 C 1.375792 6.058141 7.810101 6.844170 4.385883 19 C 6.822911 4.958238 4.693232 14.148672 3.846027 20 C 6.766315 4.561907 4.939943 13.449084 3.830045 21 C 6.065467 2.197167 1.321508 12.436321 3.517304 22 C 2.309857 6.464830 7.915370 7.750435 4.743436 23 C 7.341799 5.136807 5.006383 14.387863 4.309802 24 C 2.448202 6.818368 8.731348 5.378166 5.497198 25 C 6.492620 1.320311 1.352242 12.025058 4.055921 26 C 3.732492 7.980878 9.802824 4.819595 6.776719 27 C 2.822321 6.676533 8.772587 4.820501 5.568000 28 C 4.863914 8.867536 10.777698 3.501150 7.877001 29 C 4.203231 7.709320 9.846163 3.501929 6.860017 30 C 5.055358 8.749078 10.800891 2.586303 7.916580 31 C 6.447684 9.896214 11.972777 1.159697 9.234695 32 H 3.320076 4.916691 5.900787 10.907048 2.131570 33 H 2.997285 2.713841 4.198547 9.423213 2.150338 34 H 3.961144 3.295573 3.911837 10.998878 2.195105 35 H 2.736335 5.319736 7.083213 9.225242 2.810725 36 H 4.019485 5.452968 6.761102 10.976309 2.750689 37 H 3.233297 6.384651 7.827028 10.080756 3.484841 38 H 3.774740 2.025059 4.124761 9.685383 1.926510 39 H 5.189298 3.546333 4.883828 11.385902 2.710344 40 H 7.564575 5.761735 5.175531 14.999186 4.703920 41 H 7.496521 5.168693 5.578716 13.839046 4.699653 42 H 6.368634 3.221292 2.148672 12.995113 3.911105 43 H 3.349188 7.297714 8.644242 7.719829 5.752267 44 H 7.223374 2.096131 2.143824 12.270198 4.889662 45 H 4.090896 8.351920 10.011732 5.619774 7.058906 46 H 2.443268 5.953208 8.110131 5.637109 4.797301 47 H 5.826268 9.802207 11.646109 3.483193 8.849560 48 H 4.830512 7.876150 10.077228 3.484450 7.193927 11 12 13 14 15 11 C 0.000000 12 C 2.537714 0.000000 13 C 2.516229 2.525166 0.000000 14 C 1.525834 3.890357 3.055343 0.000000 15 C 1.500047 2.874614 3.848116 2.481715 0.000000 16 C 3.165913 3.066421 1.390190 3.839609 4.483063 17 C 3.539783 3.649094 1.392229 3.576609 4.872592 18 C 3.659585 4.391274 5.858150 4.261721 2.213335 19 C 4.437327 4.370011 2.443601 4.852199 5.815957 20 C 4.714052 4.803869 2.431779 4.637383 6.127560 21 C 4.789030 2.522910 3.425761 5.990253 5.373882 22 C 3.901170 4.480522 6.140197 4.764749 2.428748 23 C 5.050473 5.066190 2.783531 5.159017 6.497150 24 C 4.919769 5.525053 6.987251 5.297605 3.573621 25 C 5.579512 3.463536 3.992710 6.489475 6.156412 26 C 6.145763 6.647644 8.278253 6.574352 4.714040 27 C 5.196434 5.801285 6.997466 5.323510 4.110321 28 C 7.333390 7.783792 9.377094 7.638552 5.958778 29 C 6.554679 7.071968 8.262894 6.587217 5.491868 30 C 7.512516 7.972655 9.374078 7.647451 6.287294 31 C 8.884240 9.298918 10.670225 8.946899 7.695658 32 H 1.090156 2.802325 2.631607 2.152134 2.108658 33 H 2.847456 1.088403 3.443770 4.168453 2.625759 34 H 2.715747 1.085556 2.896965 4.194343 3.011524 35 H 2.153958 4.161379 3.519099 1.087189 2.720940 36 H 2.163630 4.222581 2.680402 1.088724 3.431944 37 H 2.157338 4.686657 3.995253 1.088461 2.726535 38 H 3.216251 2.426291 2.676151 3.755009 3.735280 39 H 3.720975 3.898236 2.125929 3.565320 4.888740 40 H 5.153697 5.040901 3.416068 5.642265 6.464932 41 H 5.589214 5.716473 3.413838 5.328229 6.976200 42 H 4.938802 2.858079 3.751446 6.224649 5.511853 43 H 4.932540 5.338934 7.134433 5.808693 3.484673 44 H 6.433934 4.443112 4.774084 7.210175 7.011091 45 H 6.329433 6.804069 8.544326 6.887697 4.839318 46 H 4.545304 5.219462 6.155116 4.557064 3.705128 47 H 8.269420 8.676057 10.357479 8.613367 6.851335 48 H 7.016072 7.517982 8.511550 6.906837 6.121335 16 17 18 19 20 16 C 0.000000 17 C 2.366360 0.000000 18 C 6.615154 6.742592 0.000000 19 C 1.380467 2.780793 7.970355 0.000000 20 C 2.749396 1.388250 8.080765 2.421259 0.000000 21 C 3.403446 4.174417 6.827440 4.129297 4.794395 22 C 6.632910 7.222629 1.368627 7.986553 8.495702 23 C 2.357238 2.379645 8.593284 1.383051 1.382061 24 C 7.880935 7.711016 1.466220 9.225773 9.080429 25 C 4.519455 4.127377 7.340831 5.111041 4.755425 26 C 9.091169 9.066054 2.502385 10.452070 10.433199 27 C 8.073029 7.483971 2.474080 9.364029 8.851841 28 C 10.280604 10.052834 3.768216 11.632040 11.430504 29 C 9.388249 8.645803 3.750343 10.660534 10.000595 30 C 10.417843 9.868910 4.257894 11.730865 11.238590 31 C 11.759150 11.081841 5.684478 13.056232 12.439530 32 H 2.761461 3.831351 4.304998 3.980337 4.797756 33 H 4.119039 4.451729 3.621190 5.440954 5.702333 34 H 2.953041 4.203755 4.639050 4.239132 5.206022 35 H 4.559187 3.786498 4.048624 5.575654 4.945318 36 H 3.382691 2.940750 5.320419 4.159252 3.791908 37 H 4.560246 4.572187 4.305669 5.515292 5.521706 38 H 3.948812 2.841907 4.889258 4.994647 4.150661 39 H 3.343857 1.079583 6.518766 3.860339 2.141801 40 H 2.146541 3.859610 8.634284 1.078871 3.403345 41 H 3.828836 2.159190 8.837459 3.391870 1.079551 42 H 3.344892 4.687805 7.055012 4.007659 5.201182 43 H 7.545888 8.255093 2.210435 8.890944 9.516381 44 H 5.386628 4.639494 8.079899 5.849109 5.148414 45 H 9.215089 9.458797 2.732074 10.581412 10.802704 46 H 7.310894 6.526684 2.660376 8.555010 7.881259 47 H 11.209598 11.079667 4.640388 12.571022 12.456942 48 H 9.723700 8.725646 4.614831 10.938543 10.043560 21 22 23 24 25 21 C 0.000000 22 C 6.803581 0.000000 23 C 4.750950 8.802430 0.000000 24 C 7.875194 2.531252 9.733693 0.000000 25 C 2.086037 7.669996 5.191273 8.102474 0.000000 26 C 8.924065 3.018656 11.034788 1.399160 9.228409 27 C 8.074088 3.762723 9.678946 1.398600 7.956946 28 C 9.995346 4.397807 12.129328 2.417647 10.096025 29 C 9.241594 4.941942 10.904280 2.418350 8.943547 30 C 10.142673 5.200583 12.074084 2.791864 9.969560 31 C 11.392100 6.603720 13.337593 4.218470 11.075503 32 H 4.762267 4.219259 4.829240 5.677919 5.904722 33 H 3.239913 3.793323 6.087243 4.639154 3.879741 34 H 2.642214 4.408128 5.190971 5.916851 4.126094 35 H 6.313711 4.843666 5.705125 4.834855 6.493994 36 H 5.968024 5.784343 4.300828 6.350886 6.421905 37 H 6.859124 4.683763 5.912708 5.343477 7.507712 38 H 3.743449 5.597398 5.039629 5.584234 3.222803 39 H 4.662610 7.189478 3.362411 7.316811 4.207334 40 H 4.581474 8.502394 2.156629 9.953436 5.809519 41 H 5.625633 9.357545 2.137401 9.738604 5.262826 42 H 1.077050 6.828514 4.885342 8.216668 3.142448 43 H 7.523649 1.076314 9.770203 2.937268 8.458333 44 H 3.126892 8.518520 5.714973 8.713255 1.077018 45 H 9.046637 2.721750 11.283362 2.156294 9.571811 46 H 7.465277 4.024641 8.772469 2.139678 7.238639 47 H 10.846111 5.056133 13.118523 3.396978 11.007286 48 H 9.587150 5.879635 11.049621 3.398019 9.068750 26 27 28 29 30 26 C 0.000000 27 C 2.409332 0.000000 28 C 1.381321 2.782565 0.000000 29 C 2.783572 1.382095 2.422395 0.000000 30 C 2.404703 2.403984 1.398975 1.397969 0.000000 31 C 3.708572 3.708428 2.446810 2.446275 1.426606 32 H 6.795916 6.122837 8.058460 7.497238 8.368584 33 H 5.711717 4.948900 6.809499 6.181481 7.015345 34 H 6.927094 6.406735 8.156530 7.718328 8.509190 35 H 6.171813 4.608697 7.102764 5.788990 6.942005 36 H 7.647104 6.295853 8.693192 7.525743 8.643412 37 H 6.505535 5.509527 7.588497 6.749647 7.698031 38 H 6.900431 5.252676 7.758621 6.330720 7.513673 39 H 8.700726 6.911209 9.579596 7.980825 9.262944 40 H 11.122529 10.197913 12.351011 11.521688 12.537729 41 H 11.116202 9.378029 12.039057 10.447015 11.738113 42 H 9.198101 8.574291 10.349122 9.797194 10.625235 43 H 2.910976 4.304133 4.242417 5.302199 5.279290 44 H 9.843658 8.425149 10.609558 9.302420 10.364335 45 H 1.080503 3.393839 2.125800 3.863995 3.378803 46 H 3.383545 1.079705 3.862185 2.140755 3.386796 47 H 2.140097 3.862698 1.080147 3.400603 2.152495 48 H 3.863814 2.141664 3.400655 1.080254 2.151343 31 32 33 34 35 31 C 0.000000 32 H 9.765534 0.000000 33 H 8.330109 3.320944 0.000000 34 H 9.876221 2.562801 1.772679 0.000000 35 H 8.178782 3.051654 4.244977 4.687321 0.000000 36 H 9.914358 2.501980 4.719449 4.515342 1.770526 37 H 8.998219 2.477448 4.894309 4.821426 1.768465 38 H 8.683096 4.019974 2.540113 3.481187 3.454307 39 H 10.407568 4.280156 4.486794 4.655207 3.454040 40 H 13.889591 4.515260 6.119698 4.706161 6.458027 41 H 12.874635 5.766762 6.549185 6.207075 5.491878 42 H 11.921145 4.679092 3.632076 2.539708 6.704176 43 H 6.612084 5.152248 4.611606 5.169849 5.901100 44 H 11.381996 6.839041 4.766534 5.174031 7.103048 45 H 4.570458 6.827377 5.898966 6.917751 6.643752 46 H 4.584022 5.554299 4.478741 5.929864 3.743147 47 H 2.668210 8.933948 7.686914 8.981247 8.122282 48 H 2.667250 8.021992 6.679396 8.265669 5.997904 36 37 38 39 40 36 H 0.000000 37 H 1.767583 0.000000 38 H 3.934474 4.791548 0.000000 39 H 3.065852 4.613521 2.381971 0.000000 40 H 4.980085 6.182576 5.966301 4.939131 0.000000 41 H 4.441880 6.206666 4.705295 2.491858 4.286748 42 H 6.201136 6.982298 4.555042 5.332132 4.224164 43 H 6.825069 5.654879 6.574739 8.241940 9.340774 44 H 7.099069 8.262531 3.740049 4.562013 6.576251 45 H 7.968550 6.732380 7.409070 9.205081 11.164566 46 H 5.455191 4.883615 4.364349 5.898502 9.439565 47 H 9.680704 8.505672 8.778391 10.632538 13.253166 48 H 7.757674 7.145443 6.434131 7.956159 11.855876 41 42 43 44 45 41 H 0.000000 42 H 6.118798 0.000000 43 H 10.397081 7.478913 0.000000 44 H 5.454956 4.155188 9.310897 0.000000 45 H 11.558253 9.199723 2.252900 10.265457 0.000000 46 H 8.361122 8.028888 4.771889 7.677389 4.282024 47 H 13.087051 11.153776 4.691422 11.529944 2.448728 48 H 10.384434 10.231000 6.319178 9.315505 4.944215 46 47 48 46 H 0.000000 47 H 4.942326 0.000000 48 H 2.473363 4.292218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898139 0.0623010 0.0603296 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3241858918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2843575535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-125006.chk" B after Tr= -0.000244 0.000069 -0.000639 Rot= 1.000000 0.000060 0.000040 0.000106 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 3.44D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1458 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2731 1900. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55913322 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 -0.000166873 -0.000025476 0.000149588 2 9 0.000116841 -0.000001084 0.000241194 3 9 0.000446655 0.000067884 0.000129663 4 8 -0.000236053 0.000264487 -0.000001003 5 7 0.000220057 -0.000341177 0.000184175 6 7 -0.000217237 -0.000311241 0.000481119 7 7 -0.000278708 0.000077493 0.000102135 8 7 0.000767309 -0.000577029 -0.000060424 9 7 -0.000303997 -0.000068236 0.000068003 10 6 0.000296979 0.000156292 -0.000296725 11 6 0.000057386 -0.000033106 0.000028658 12 6 -0.000245407 0.000197481 0.000065278 13 6 -0.000151659 -0.000058740 0.000132220 14 6 -0.000033700 -0.000109636 -0.000249573 15 6 0.000191613 0.000233617 -0.000381583 16 6 -0.000068645 0.000070679 -0.000236068 17 6 -0.000069478 -0.000043302 -0.000057185 18 6 -0.000074214 0.000119102 0.000034164 19 6 0.000259452 0.000025766 0.000071397 20 6 0.000148408 -0.000050406 0.000134825 21 6 -0.000386035 0.000170346 0.000300558 22 6 0.000178134 -0.000009883 -0.000021352 23 6 -0.000684164 -0.000076499 -0.000339732 24 6 0.000220810 -0.000072133 0.000067571 25 6 -0.000159334 0.000497307 -0.000440696 26 6 0.000026050 0.000117615 -0.000199154 27 6 -0.000005917 0.000044154 -0.000263362 28 6 -0.000306340 -0.000072526 0.000036238 29 6 -0.000045493 -0.000113010 0.000408313 30 6 -0.000008274 0.000065936 -0.000255596 31 6 0.000445953 0.000101513 -0.000022425 32 1 -0.000028945 -0.000162960 0.000109901 33 1 0.000062965 -0.000048620 0.000018699 34 1 -0.000055152 -0.000094413 -0.000041933 35 1 -0.000030767 0.000035900 0.000146362 36 1 -0.000014653 -0.000019509 -0.000003253 37 1 0.000003470 -0.000009136 -0.000016060 38 1 0.000038979 0.000004067 -0.000138294 39 1 0.000110088 0.000037446 0.000088681 40 1 -0.000028703 0.000005848 -0.000030679 41 1 -0.000068914 0.000009944 0.000011392 42 1 -0.000040078 -0.000070301 0.000040635 43 1 0.000052169 0.000000013 -0.000039076 44 1 0.000009141 0.000048475 -0.000040206 45 1 -0.000017858 -0.000015707 0.000089362 46 1 -0.000056923 -0.000022562 0.000077561 47 1 0.000075928 0.000025813 -0.000032980 48 1 0.000055133 0.000029516 -0.000050331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767309 RMS 0.000192335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638003 RMS 0.000111542 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= -8.46D-06 DEPred=-1.50D-05 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 8.4853D-01 1.1028D-01 Trust test= 5.63D-01 RLast= 3.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00330 0.00366 0.00439 0.00588 Eigenvalues --- 0.01015 0.01184 0.01323 0.01455 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 --- 0.02574 0.02611 0.03541 0.03962 0.04798 Eigenvalues --- 0.05317 0.05474 0.05676 0.05740 0.05843 Eigenvalues --- 0.06007 0.06482 0.07688 0.09267 0.12643 Eigenvalues --- 0.15417 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16096 0.16161 0.16811 Eigenvalues --- 0.17214 0.17727 0.18556 0.22025 0.22222 Eigenvalues --- 0.22405 0.22994 0.23432 0.23631 0.23943 Eigenvalues --- 0.24064 0.24453 0.24836 0.24925 0.24971 Eigenvalues --- 0.24999 0.25000 0.25000 0.25136 0.26370 Eigenvalues --- 0.26774 0.27359 0.29063 0.29645 0.29920 Eigenvalues --- 0.30791 0.31459 0.32925 0.33989 0.34704 Eigenvalues --- 0.34950 0.34972 0.35003 0.35281 0.35442 Eigenvalues --- 0.35855 0.35934 0.35955 0.35991 0.36039 Eigenvalues --- 0.36054 0.36144 0.36244 0.36351 0.36468 Eigenvalues --- 0.36712 0.39325 0.41330 0.42134 0.42893 Eigenvalues --- 0.43514 0.43854 0.45026 0.46118 0.46542 Eigenvalues --- 0.47257 0.47518 0.47975 0.48024 0.48103 Eigenvalues --- 0.48383 0.48837 0.49120 0.49590 0.52765 Eigenvalues --- 0.53193 0.53737 0.55581 0.57343 0.60527 Eigenvalues --- 0.61999 0.66309 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.38690953D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91551 0.29735 -0.28589 -0.07102 0.14405 Iteration 1 RMS(Cart)= 0.00563075 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001436 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 3.29274 0.00019 0.00034 0.00029 0.00063 3.29337 R2 3.23128 0.00026 0.00048 0.00022 0.00070 3.23198 R3 2.55418 0.00026 0.00043 0.00009 0.00052 2.55469 R4 2.53395 -0.00047 -0.00060 -0.00019 -0.00080 2.53316 R5 2.65833 0.00010 -0.00086 0.00066 -0.00019 2.65813 R6 1.83603 0.00001 0.00003 -0.00000 0.00003 1.83605 R7 2.55138 0.00031 -0.00044 0.00074 0.00030 2.55168 R8 2.73161 -0.00023 -0.00018 -0.00029 -0.00047 2.73114 R9 2.52956 0.00005 0.00058 -0.00031 0.00027 2.52983 R10 2.44879 -0.00045 -0.00051 -0.00013 -0.00064 2.44815 R11 2.59987 -0.00009 -0.00049 0.00028 -0.00021 2.59966 R12 2.49503 -0.00008 0.00022 -0.00023 -0.00001 2.49501 R13 2.49729 -0.00018 -0.00090 0.00042 -0.00047 2.49682 R14 2.55537 -0.00006 -0.00045 0.00025 -0.00021 2.55516 R15 2.19151 -0.00031 -0.00020 -0.00000 -0.00020 2.19131 R16 2.93412 0.00030 -0.00040 0.00123 0.00083 2.93495 R17 2.91690 -0.00002 -0.00008 0.00012 0.00004 2.91694 R18 2.88426 -0.00004 -0.00009 0.00003 -0.00006 2.88420 R19 2.88341 0.00015 -0.00023 0.00045 0.00022 2.88362 R20 2.83468 0.00011 -0.00030 0.00044 0.00013 2.83481 R21 2.06010 0.00016 0.00027 0.00009 0.00036 2.06046 R22 2.05678 0.00005 0.00009 0.00001 0.00011 2.05689 R23 2.05140 0.00001 0.00015 -0.00016 -0.00001 2.05139 R24 2.62708 -0.00015 -0.00000 -0.00020 -0.00020 2.62688 R25 2.63093 -0.00009 -0.00030 0.00016 -0.00014 2.63079 R26 2.05449 -0.00011 -0.00003 -0.00018 -0.00021 2.05428 R27 2.05739 0.00002 0.00009 -0.00002 0.00007 2.05746 R28 2.05689 0.00001 0.00007 -0.00005 0.00003 2.05692 R29 2.60870 -0.00006 -0.00002 -0.00008 -0.00010 2.60860 R30 2.62341 -0.00001 -0.00004 -0.00004 -0.00008 2.62333 R31 2.04012 0.00002 0.00009 -0.00001 0.00007 2.04019 R32 2.58633 -0.00007 0.00006 -0.00015 -0.00008 2.58625 R33 2.77075 0.00009 -0.00008 0.00024 0.00015 2.77091 R34 2.61359 0.00015 -0.00006 0.00026 0.00019 2.61378 R35 2.03877 -0.00000 -0.00007 0.00005 -0.00002 2.03876 R36 2.61172 -0.00002 -0.00008 0.00009 0.00002 2.61173 R37 2.04006 0.00001 -0.00006 0.00008 0.00002 2.04008 R38 2.03533 0.00007 -0.00000 0.00013 0.00013 2.03546 R39 2.03394 0.00000 -0.00012 0.00011 -0.00001 2.03392 R40 2.64403 -0.00013 -0.00034 0.00005 -0.00029 2.64374 R41 2.64297 0.00004 -0.00055 0.00052 -0.00002 2.64295 R42 2.03527 0.00007 -0.00012 0.00021 0.00009 2.03535 R43 2.61032 -0.00010 0.00010 -0.00021 -0.00011 2.61021 R44 2.04185 0.00009 0.00018 0.00003 0.00021 2.04207 R45 2.61178 -0.00005 0.00021 -0.00026 -0.00004 2.61174 R46 2.04035 0.00001 0.00020 -0.00015 0.00005 2.04040 R47 2.64368 0.00000 -0.00043 0.00034 -0.00009 2.64359 R48 2.04118 0.00005 0.00003 0.00006 0.00009 2.04127 R49 2.64178 -0.00012 -0.00024 0.00003 -0.00021 2.64157 R50 2.04138 0.00006 -0.00001 0.00012 0.00011 2.04149 R51 2.69589 0.00011 0.00042 -0.00015 0.00026 2.69616 A1 1.56054 -0.00001 -0.00047 0.00038 -0.00009 1.56044 A2 1.86344 0.00025 -0.00023 0.00127 0.00103 1.86448 A3 2.09307 -0.00005 -0.00030 0.00025 -0.00005 2.09302 A4 1.91299 -0.00007 -0.00021 -0.00002 -0.00023 1.91276 A5 2.26767 0.00012 0.00041 -0.00008 0.00033 2.26800 A6 1.95209 0.00031 0.00023 0.00051 0.00074 1.95282 A7 1.78950 0.00028 -0.00087 0.00161 0.00074 1.79025 A8 1.78984 0.00064 -0.00112 0.00248 0.00137 1.79120 A9 1.87132 0.00019 -0.00117 0.00224 0.00107 1.87239 A10 1.89621 0.00006 -0.00056 0.00117 0.00061 1.89682 A11 1.92890 -0.00008 0.00011 -0.00050 -0.00039 1.92851 A12 1.92147 -0.00017 0.00080 -0.00137 -0.00057 1.92090 A13 1.91314 -0.00002 0.00021 -0.00087 -0.00066 1.91248 A14 1.93182 0.00003 0.00055 -0.00057 -0.00002 1.93179 A15 1.93960 -0.00001 -0.00089 0.00067 -0.00021 1.93939 A16 1.94845 -0.00006 -0.00053 0.00039 -0.00014 1.94831 A17 1.85351 0.00004 0.00051 -0.00025 0.00026 1.85377 A18 1.92334 0.00009 -0.00052 0.00074 0.00022 1.92356 A19 1.91259 -0.00003 0.00104 -0.00088 0.00016 1.91275 A20 1.88405 -0.00005 0.00050 -0.00078 -0.00028 1.88377 A21 1.92792 0.00010 0.00019 0.00043 0.00062 1.92853 A22 1.90138 -0.00003 0.00023 0.00001 0.00023 1.90162 A23 1.88086 0.00004 0.00019 0.00006 0.00025 1.88111 A24 1.89074 -0.00004 -0.00092 0.00035 -0.00057 1.89017 A25 1.95544 -0.00011 0.00007 -0.00065 -0.00058 1.95486 A26 1.90689 0.00004 0.00026 -0.00020 0.00007 1.90696 A27 2.13752 -0.00001 0.00063 -0.00002 0.00062 2.13814 A28 2.11191 -0.00007 -0.00058 -0.00009 -0.00067 2.11124 A29 2.03375 0.00008 -0.00005 0.00011 0.00005 2.03380 A30 1.91815 -0.00017 -0.00094 -0.00013 -0.00106 1.91708 A31 1.92996 0.00004 -0.00009 0.00028 0.00019 1.93015 A32 1.92151 0.00004 0.00033 -0.00009 0.00024 1.92174 A33 1.90096 0.00007 0.00025 0.00010 0.00036 1.90132 A34 1.89804 0.00004 0.00015 0.00000 0.00015 1.89819 A35 1.89468 -0.00002 0.00030 -0.00016 0.00014 1.89483 A36 1.98752 -0.00014 0.00023 -0.00060 -0.00037 1.98715 A37 2.11641 0.00012 0.00014 0.00032 0.00047 2.11687 A38 2.17925 0.00002 -0.00038 0.00028 -0.00010 2.17915 A39 2.07496 -0.00004 0.00023 -0.00014 0.00009 2.07505 A40 2.04820 0.00009 -0.00019 0.00023 0.00004 2.04824 A41 2.15999 -0.00005 -0.00004 -0.00009 -0.00013 2.15986 A42 2.12918 -0.00001 -0.00001 0.00002 0.00001 2.12918 A43 2.06119 -0.00014 -0.00061 -0.00027 -0.00088 2.06031 A44 2.09279 0.00015 0.00062 0.00026 0.00088 2.09367 A45 2.00068 -0.00006 -0.00017 -0.00004 -0.00021 2.00047 A46 2.07557 -0.00013 -0.00070 0.00021 -0.00049 2.07508 A47 2.20692 0.00019 0.00086 -0.00017 0.00069 2.20761 A48 2.04335 0.00008 0.00022 0.00010 0.00033 2.04368 A49 2.11336 0.00000 0.00012 -0.00003 0.00009 2.11344 A50 2.12647 -0.00008 -0.00034 -0.00007 -0.00042 2.12606 A51 2.06655 0.00003 0.00027 -0.00006 0.00021 2.06676 A52 2.12187 0.00005 0.00020 0.00010 0.00030 2.12217 A53 2.09476 -0.00008 -0.00047 -0.00004 -0.00051 2.09425 A54 1.92692 -0.00032 0.00085 -0.00149 -0.00064 1.92628 A55 2.14090 0.00015 -0.00010 0.00026 0.00016 2.14105 A56 2.21534 0.00017 -0.00074 0.00124 0.00049 2.21584 A57 1.92394 -0.00010 0.00018 -0.00024 -0.00006 1.92387 A58 2.10761 0.00011 0.00009 0.00029 0.00038 2.10799 A59 2.25163 -0.00001 -0.00028 -0.00004 -0.00032 2.25131 A60 2.06700 0.00004 0.00012 0.00006 0.00018 2.06718 A61 2.08264 0.00008 0.00027 0.00002 0.00029 2.08293 A62 2.13354 -0.00013 -0.00039 -0.00008 -0.00047 2.13308 A63 2.12363 0.00012 0.00077 -0.00031 0.00045 2.12409 A64 2.08444 -0.00013 -0.00066 0.00017 -0.00049 2.08395 A65 2.07511 0.00000 -0.00011 0.00014 0.00004 2.07515 A66 2.00531 -0.00052 0.00135 -0.00258 -0.00123 2.00408 A67 2.12247 0.00025 -0.00050 0.00111 0.00061 2.12308 A68 2.15539 0.00028 -0.00084 0.00146 0.00062 2.15602 A69 2.10838 -0.00000 0.00013 -0.00015 -0.00002 2.10836 A70 2.09924 -0.00001 -0.00026 0.00012 -0.00014 2.09911 A71 2.07553 0.00002 0.00013 0.00003 0.00016 2.07569 A72 2.10914 -0.00008 -0.00029 -0.00001 -0.00030 2.10884 A73 2.07398 -0.00006 -0.00065 0.00015 -0.00050 2.07348 A74 2.10006 0.00014 0.00094 -0.00014 0.00081 2.10087 A75 2.08992 0.00009 0.00034 -0.00003 0.00031 2.09023 A76 2.09952 0.00003 0.00047 -0.00015 0.00032 2.09983 A77 2.09374 -0.00012 -0.00081 0.00018 -0.00063 2.09311 A78 2.08918 0.00013 0.00071 -0.00018 0.00053 2.08970 A79 2.10082 -0.00001 0.00008 0.00001 0.00009 2.10090 A80 2.09319 -0.00012 -0.00079 0.00017 -0.00062 2.09257 A81 2.09464 -0.00014 -0.00078 0.00023 -0.00055 2.09409 A82 2.09404 0.00001 0.00019 -0.00005 0.00014 2.09417 A83 2.09451 0.00013 0.00060 -0.00018 0.00042 2.09492 A84 3.14018 0.00015 0.00370 -0.00425 -0.00055 3.13964 A85 3.14170 0.00001 -0.00032 0.00074 0.00042 3.14212 D1 0.00450 0.00003 -0.00025 0.00081 0.00056 0.00506 D2 -3.13310 0.00004 0.00155 0.00002 0.00157 -3.13152 D3 -0.00479 -0.00001 0.00003 0.00002 0.00005 -0.00474 D4 3.13366 -0.00001 -0.00016 -0.00003 -0.00020 3.13346 D5 -2.88826 0.00000 0.00328 -0.00294 0.00033 -2.88792 D6 -0.81208 -0.00006 0.00327 -0.00269 0.00058 -0.81150 D7 1.31062 -0.00004 0.00367 -0.00296 0.00071 1.31133 D8 3.02305 0.00004 -0.00031 0.00064 0.00032 3.02337 D9 0.01456 0.00002 0.00033 -0.00037 -0.00003 0.01453 D10 -1.01417 -0.00000 0.00182 -0.00233 -0.00051 -1.01467 D11 1.06065 -0.00001 0.00095 -0.00164 -0.00069 1.05997 D12 3.12766 0.00004 0.00150 -0.00184 -0.00034 3.12733 D13 1.96366 0.00000 0.00096 -0.00108 -0.00012 1.96354 D14 -2.24470 -0.00001 0.00009 -0.00039 -0.00030 -2.24500 D15 -0.17769 0.00004 0.00063 -0.00058 0.00005 -0.17764 D16 -0.02095 -0.00002 -0.00026 0.00025 -0.00001 -0.02097 D17 3.12788 -0.00002 -0.00095 0.00007 -0.00088 3.12701 D18 -3.01199 -0.00002 0.00055 -0.00092 -0.00037 -3.01236 D19 0.13685 -0.00003 -0.00014 -0.00110 -0.00124 0.13561 D20 -0.00283 -0.00005 0.00039 -0.00140 -0.00100 -0.00383 D21 3.13460 -0.00005 -0.00148 -0.00057 -0.00205 3.13254 D22 -0.00102 0.00004 -0.00037 0.00143 0.00106 0.00004 D23 -3.13723 0.00003 -0.00008 0.00103 0.00095 -3.13628 D24 -0.00390 -0.00000 -0.00033 0.00042 0.00008 -0.00382 D25 3.13250 -0.00002 -0.00024 -0.00004 -0.00027 3.13223 D26 0.01712 0.00002 0.00005 0.00003 0.00007 0.01720 D27 -3.13210 0.00002 0.00077 0.00021 0.00098 -3.13112 D28 -0.00810 -0.00001 0.00019 -0.00029 -0.00010 -0.00820 D29 3.13880 0.00000 0.00009 0.00017 0.00026 3.13906 D30 -0.92429 0.00002 0.00385 -0.00164 0.00221 -0.92208 D31 1.23074 0.00009 0.00215 0.00009 0.00224 1.23298 D32 -3.00313 0.00003 0.00278 -0.00080 0.00198 -3.00115 D33 -2.98410 -0.00007 0.00476 -0.00359 0.00117 -2.98293 D34 -0.82907 -0.00000 0.00305 -0.00186 0.00120 -0.82787 D35 1.22025 -0.00006 0.00368 -0.00274 0.00094 1.22119 D36 1.17010 0.00002 0.00342 -0.00142 0.00200 1.17210 D37 -2.95805 0.00009 0.00172 0.00031 0.00203 -2.95602 D38 -0.90874 0.00003 0.00234 -0.00057 0.00177 -0.90697 D39 1.29093 -0.00013 -0.00116 -0.00290 -0.00406 1.28688 D40 -0.79035 -0.00013 -0.00099 -0.00337 -0.00436 -0.79471 D41 -2.89510 -0.00008 -0.00075 -0.00296 -0.00371 -2.89881 D42 -2.94787 0.00004 -0.00244 -0.00029 -0.00273 -2.95060 D43 1.25404 0.00004 -0.00227 -0.00077 -0.00303 1.25100 D44 -0.85072 0.00009 -0.00203 -0.00035 -0.00238 -0.85310 D45 -0.82999 -0.00008 -0.00128 -0.00267 -0.00396 -0.83395 D46 -2.91127 -0.00008 -0.00111 -0.00315 -0.00426 -2.91553 D47 1.26716 -0.00003 -0.00087 -0.00274 -0.00361 1.26355 D48 -3.04134 0.00008 0.00208 0.00530 0.00738 -3.03397 D49 0.09911 0.00008 0.00255 0.00529 0.00784 0.10696 D50 1.18298 -0.00009 0.00332 0.00339 0.00671 1.18969 D51 -1.95975 -0.00009 0.00379 0.00338 0.00717 -1.95257 D52 -0.93981 0.00012 0.00182 0.00606 0.00788 -0.93193 D53 2.20065 0.00012 0.00229 0.00605 0.00834 2.20899 D54 1.12655 -0.00001 -0.00119 0.00190 0.00072 1.12726 D55 -0.97271 -0.00001 -0.00085 0.00168 0.00083 -0.97188 D56 -3.06634 -0.00003 -0.00139 0.00177 0.00038 -3.06596 D57 -1.04277 0.00001 0.00049 0.00040 0.00089 -1.04188 D58 3.14115 0.00001 0.00083 0.00018 0.00101 -3.14103 D59 1.04752 -0.00002 0.00029 0.00026 0.00055 1.04808 D60 -3.11354 0.00003 -0.00045 0.00145 0.00100 -3.11254 D61 1.07038 0.00003 -0.00011 0.00123 0.00112 1.07150 D62 -1.02325 -0.00000 -0.00065 0.00131 0.00067 -1.02258 D63 1.86668 -0.00008 -0.00039 -0.00264 -0.00302 1.86365 D64 -1.27046 -0.00007 0.00162 -0.00351 -0.00190 -1.27235 D65 -2.25230 -0.00006 -0.00228 -0.00096 -0.00324 -2.25553 D66 0.89376 -0.00006 -0.00028 -0.00183 -0.00211 0.89164 D67 -0.16414 -0.00007 -0.00101 -0.00207 -0.00309 -0.16722 D68 2.98191 -0.00006 0.00099 -0.00295 -0.00196 2.97995 D69 0.00551 0.00002 0.00017 0.00068 0.00085 0.00635 D70 3.13805 0.00001 0.00030 0.00033 0.00062 3.13867 D71 -3.13500 0.00002 -0.00029 0.00069 0.00040 -3.13460 D72 -0.00246 0.00001 -0.00016 0.00033 0.00017 -0.00229 D73 -3.13961 -0.00002 -0.00022 -0.00062 -0.00084 -3.14045 D74 0.00897 -0.00002 0.00016 -0.00121 -0.00105 0.00792 D75 0.00091 -0.00002 0.00023 -0.00062 -0.00040 0.00051 D76 -3.13369 -0.00002 0.00061 -0.00121 -0.00061 -3.13430 D77 3.13502 -0.00001 0.00005 -0.00016 -0.00011 3.13491 D78 -0.00374 -0.00000 0.00021 -0.00014 0.00007 -0.00367 D79 0.00235 0.00000 -0.00008 0.00019 0.00011 0.00246 D80 -3.13641 0.00001 0.00008 0.00022 0.00029 -3.13611 D81 0.00060 0.00001 -0.00005 0.00039 0.00033 0.00093 D82 -3.14001 -0.00001 -0.00008 -0.00016 -0.00023 -3.14025 D83 3.13508 0.00002 -0.00045 0.00099 0.00054 3.13562 D84 -0.00553 -0.00000 -0.00047 0.00044 -0.00003 -0.00556 D85 0.00437 -0.00002 0.00018 -0.00080 -0.00062 0.00375 D86 -3.13374 -0.00002 0.00039 -0.00075 -0.00035 -3.13409 D87 3.14010 -0.00000 -0.00015 -0.00036 -0.00051 3.13959 D88 0.00199 -0.00001 0.00006 -0.00030 -0.00024 0.00175 D89 -3.02404 -0.00006 -0.00002 -0.00156 -0.00158 -3.02562 D90 0.11632 -0.00004 -0.00006 -0.00079 -0.00085 0.11548 D91 0.12364 -0.00007 0.00032 -0.00202 -0.00169 0.12194 D92 -3.01918 -0.00005 0.00028 -0.00124 -0.00096 -3.02014 D93 -3.14152 0.00001 -0.00020 0.00033 0.00013 -3.14138 D94 -0.00068 -0.00001 0.00027 -0.00045 -0.00019 -0.00086 D95 -0.00278 0.00000 -0.00036 0.00031 -0.00005 -0.00283 D96 3.13806 -0.00001 0.00011 -0.00048 -0.00037 3.13769 D97 3.14010 -0.00001 0.00027 -0.00062 -0.00035 3.13976 D98 -0.00073 0.00000 -0.00021 0.00018 -0.00003 -0.00076 D99 -0.00246 0.00000 0.00029 -0.00008 0.00021 -0.00225 D100 3.13990 0.00002 -0.00018 0.00071 0.00053 3.14043 D101 -3.13820 0.00001 0.00005 0.00054 0.00059 -3.13761 D102 0.01193 0.00000 0.00034 0.00019 0.00053 0.01246 D103 0.00461 -0.00001 0.00009 -0.00022 -0.00013 0.00447 D104 -3.12845 -0.00001 0.00038 -0.00057 -0.00019 -3.12864 D105 3.13941 -0.00001 -0.00011 -0.00051 -0.00062 3.13879 D106 -0.00038 -0.00001 -0.00017 -0.00031 -0.00048 -0.00086 D107 -0.00338 0.00001 -0.00015 0.00024 0.00009 -0.00329 D108 3.14002 0.00001 -0.00021 0.00044 0.00023 3.14025 D109 -0.00290 0.00000 0.00003 0.00009 0.00012 -0.00278 D110 -3.13982 -0.00000 0.00012 -0.00018 -0.00006 -3.13988 D111 3.13027 0.00001 -0.00026 0.00044 0.00018 3.13045 D112 -0.00665 0.00000 -0.00018 0.00017 -0.00001 -0.00666 D113 0.00046 -0.00000 0.00010 -0.00013 -0.00003 0.00043 D114 -3.14007 0.00000 -0.00002 0.00009 0.00008 -3.13999 D115 3.14023 -0.00001 0.00015 -0.00033 -0.00018 3.14005 D116 -0.00031 -0.00000 0.00004 -0.00011 -0.00007 -0.00038 D117 -0.00009 -0.00000 -0.00009 0.00002 -0.00007 -0.00016 D118 -3.13944 -0.00001 0.00003 -0.00029 -0.00025 -3.13970 D119 3.13685 0.00001 -0.00017 0.00029 0.00012 3.13697 D120 -0.00251 0.00000 -0.00005 -0.00002 -0.00007 -0.00257 D121 0.00130 -0.00000 0.00002 -0.00000 0.00002 0.00132 D122 3.14065 0.00001 -0.00010 0.00031 0.00021 3.14086 D123 -3.14135 -0.00000 0.00014 -0.00023 -0.00009 -3.14144 D124 -0.00199 0.00000 0.00002 0.00008 0.00010 -0.00189 Item Value Threshold Converged? Maximum Force 0.000638 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.027141 0.000006 NO RMS Displacement 0.005631 0.000004 NO Predicted change in Energy=-6.269494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747651 -1.592745 2.602160 2 9 0 -3.556760 -0.922950 1.741009 3 9 0 -6.928720 -0.947475 -1.495162 4 8 0 -0.780786 0.298122 -1.220783 5 7 0 -2.169892 1.988136 0.794829 6 7 0 1.559820 -1.045938 0.239280 7 7 0 -1.957604 2.722300 -0.318377 8 7 0 -3.780434 3.462915 0.776747 9 7 0 8.646813 0.816629 -1.733971 10 6 0 -1.501224 -0.192579 -0.116803 11 6 0 -0.867214 -1.553813 0.279704 12 6 0 -1.367789 0.812627 1.046978 13 6 0 -2.967886 -0.399439 -0.484978 14 6 0 -0.783617 -2.491901 -0.920929 15 6 0 0.490200 -1.374005 0.892440 16 6 0 -3.929993 -0.757706 0.452216 17 6 0 -3.407638 -0.234029 -1.795455 18 6 0 2.654501 -0.943575 1.066136 19 6 0 -5.263054 -0.948083 0.148492 20 6 0 -4.736487 -0.415371 -2.153767 21 6 0 -3.264959 2.432628 1.423675 22 6 0 2.398887 -1.203548 2.385263 23 6 0 -5.640433 -0.769678 -1.170170 24 6 0 3.948730 -0.572285 0.485486 25 6 0 -2.948558 3.593978 -0.281113 26 6 0 5.124833 -0.583895 1.243025 27 6 0 4.015164 -0.196556 -0.860047 28 6 0 6.333483 -0.226076 0.678205 29 6 0 5.218911 0.162170 -1.436615 30 6 0 6.386564 0.149873 -0.668214 31 6 0 7.632807 0.518149 -1.257157 32 1 0 -1.522552 -1.985972 1.036426 33 1 0 -0.323039 1.107688 1.125606 34 1 0 -1.691650 0.386696 1.991497 35 1 0 -0.107967 -2.078766 -1.665614 36 1 0 -1.765881 -2.626334 -1.370915 37 1 0 -0.408757 -3.465300 -0.609880 38 1 0 -1.018669 1.235130 -1.317896 39 1 0 -2.679423 0.037524 -2.544817 40 1 0 -5.974872 -1.221265 0.911796 41 1 0 -5.070215 -0.286574 -3.172340 42 1 0 -3.635363 1.986915 2.331599 43 1 0 3.074934 -1.184836 3.222549 44 1 0 -3.066558 4.348195 -1.040914 45 1 0 5.100993 -0.882025 2.281427 46 1 0 3.106735 -0.189351 -1.443590 47 1 0 7.237027 -0.239380 1.270027 48 1 0 5.261540 0.452590 -2.476284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440513 0.000000 3 F 8.725313 4.673705 0.000000 4 O 4.530606 4.239016 6.278845 0.000000 5 N 4.959961 3.360518 6.042211 2.974635 0.000000 6 N 2.557698 5.333826 8.664484 3.068667 4.839938 7 N 5.870907 4.481765 6.289997 2.841809 1.350292 8 N 7.028185 4.496181 5.875782 4.796241 2.183837 9 N 9.327587 12.807373 15.676936 9.455783 11.169976 10 C 3.796138 2.865333 5.650438 1.406624 2.456361 11 C 2.828977 3.125229 6.345049 2.385078 3.808902 12 C 3.560827 2.878454 6.362734 2.398339 1.445258 13 C 4.975903 2.361324 4.124199 2.410687 2.824042 14 C 3.945304 4.151848 6.362176 2.806092 4.993628 15 C 1.742777 4.159496 7.805315 2.979450 4.288311 16 C 5.215352 1.351886 3.580594 3.719033 3.279480 17 C 6.200932 3.606027 3.605163 2.741129 3.630372 18 C 2.533154 6.247851 9.919596 4.309641 5.651841 19 C 6.524159 2.334134 2.340094 4.849605 4.313558 20 C 7.353967 4.101058 2.350059 4.126392 4.588951 21 C 5.804610 3.383157 5.776491 4.209560 1.338728 22 C 1.710292 5.996960 10.105816 5.036755 5.795695 23 C 7.464284 3.583315 1.340490 4.975835 4.848857 24 C 3.970964 7.617853 11.062669 5.102674 6.639954 25 C 6.991232 4.986133 6.159578 4.055229 2.083914 26 C 4.693053 8.702471 12.366001 6.459461 7.747854 27 C 4.961135 8.039102 10.987986 4.834870 6.765088 28 C 6.063902 9.971564 13.458454 7.381989 8.787703 29 C 6.275635 9.396126 12.198348 6.005117 7.931451 30 C 6.747548 10.287127 13.385993 7.190147 8.873142 31 C 8.170408 11.673567 14.637034 8.416547 10.122471 32 H 2.785673 2.400928 6.059213 3.295800 4.033728 33 H 3.258669 3.867707 7.397779 2.523979 2.072552 34 H 3.200201 2.292717 6.431462 3.340100 2.055564 35 H 4.379748 4.983489 6.916035 2.510011 5.181217 36 H 4.813675 3.974020 5.430370 3.089562 5.113414 37 H 3.893706 4.679759 7.045075 3.830791 5.900405 38 H 5.146222 4.522843 6.302689 0.971598 2.521099 39 H 6.394841 4.478899 4.486482 2.329335 3.900993 40 H 6.941732 2.573685 2.603504 5.816783 4.979138 41 H 8.300512 5.180397 2.589161 4.748647 5.415220 42 H 5.665508 2.970233 5.839601 4.860047 2.123505 43 H 2.442850 6.800213 11.062830 6.067037 6.593161 44 H 7.944492 5.980331 6.570141 4.654052 3.121512 45 H 4.422621 8.674700 12.608763 6.946477 7.956983 46 H 4.889058 7.421724 10.064182 3.924294 6.131457 47 H 6.761521 10.825660 14.450469 8.412988 9.678727 48 H 7.095715 9.871174 12.309558 6.173317 8.263429 6 7 8 9 10 6 N 0.000000 7 N 5.184870 0.000000 8 N 7.009775 2.251781 0.000000 9 N 7.588699 10.866883 12.951564 0.000000 10 C 3.197657 2.957268 4.399530 10.325521 0.000000 11 C 2.479933 4.453290 5.822497 10.009526 1.553108 12 C 3.560553 2.420522 3.594149 10.393553 1.543578 13 C 4.630619 3.285373 4.143665 11.744788 1.526251 14 C 2.988075 5.378588 6.879161 10.026985 2.539382 15 C 1.295504 4.923163 6.453487 8.844616 2.525888 16 C 5.501496 4.073644 4.235721 12.862114 2.557747 17 C 5.429087 3.608911 4.519136 12.100308 2.540473 18 C 1.375680 6.052027 7.804440 6.844466 4.385589 19 C 6.824180 4.961419 4.695718 14.147165 3.846106 20 C 6.765189 4.575568 4.954094 13.446441 3.829594 21 C 6.064793 2.197233 1.321258 12.428697 3.517890 22 C 2.309571 6.457629 7.908680 7.751502 4.742707 23 C 7.342106 5.146134 5.016466 14.386092 4.309951 24 C 2.447827 6.810673 8.723970 5.378388 5.496265 25 C 6.490386 1.320304 1.352132 12.011540 4.057067 26 C 3.732333 7.970559 9.792746 4.819577 6.775463 27 C 2.821114 6.669864 8.765967 4.821043 5.566234 28 C 4.863403 8.855971 10.766136 3.501046 7.875011 29 C 4.202035 7.701110 9.837790 3.502463 6.857694 30 C 5.054797 8.738702 10.790367 2.586335 7.914451 31 C 6.447237 9.885118 11.961207 1.159591 9.232338 32 H 3.319657 4.918596 5.903883 10.906221 2.132288 33 H 2.994802 2.713644 4.197902 9.419137 2.149976 34 H 3.961662 3.295648 3.911747 10.997626 2.194711 35 H 2.734386 5.318500 7.082540 9.221397 2.810281 36 H 4.018788 5.454583 6.763862 10.973149 2.750636 37 H 3.232597 6.385162 7.828864 10.079775 3.485299 38 H 3.778449 2.022946 4.120425 9.683481 1.927131 39 H 5.186161 3.561752 4.896766 11.381920 2.708570 40 H 7.566677 5.762245 5.174489 14.998226 4.704226 41 H 7.494875 5.185246 5.596204 13.836287 4.699238 42 H 6.369139 3.221497 2.148765 12.990392 3.911447 43 H 3.348844 7.289054 8.635948 7.721320 5.751267 44 H 7.220731 2.096515 2.144115 12.253790 4.891102 45 H 4.091105 8.341099 10.001116 5.619759 7.058053 46 H 2.441053 5.949062 8.105679 5.638155 4.795170 47 H 5.826118 9.789577 11.633347 3.482335 8.847741 48 H 4.829348 7.869192 10.069834 3.484770 7.191548 11 12 13 14 15 11 C 0.000000 12 C 2.537583 0.000000 13 C 2.515977 2.525135 0.000000 14 C 1.525948 3.890222 3.056057 0.000000 15 C 1.500117 2.873563 3.847781 2.482058 0.000000 16 C 3.169252 3.063426 1.390085 3.846120 4.484610 17 C 3.535798 3.651836 1.392154 3.570472 4.870058 18 C 3.659692 4.389012 5.857753 4.262206 2.213512 19 C 4.439317 4.368120 2.443377 4.857200 5.816769 20 C 4.710532 4.806338 2.431679 4.632176 6.125081 21 C 4.790571 2.523006 3.428092 5.992097 5.373443 22 C 3.901729 4.477032 6.138985 4.766456 2.429128 23 C 5.049814 5.067043 2.783716 5.159151 6.496479 24 C 4.919255 5.522556 6.986505 5.296984 3.573485 25 C 5.580884 3.463895 3.998664 6.491091 6.154928 26 C 6.146004 6.644008 8.277205 6.575178 4.714552 27 C 5.194112 5.799256 6.996058 5.319833 4.108889 28 C 7.332922 7.779749 9.375421 7.638345 5.958825 29 C 6.552196 7.069367 8.261033 6.583341 5.490450 30 C 7.511218 7.969386 9.372356 7.645544 6.286887 31 C 8.882867 9.295508 10.668314 8.944811 7.695313 32 H 1.090347 2.802896 2.630731 2.152494 2.108651 33 H 2.845218 1.088460 3.443926 4.166231 2.621931 34 H 2.715789 1.085550 2.894774 4.194410 3.011389 35 H 2.153205 4.159984 3.520395 1.087078 2.719951 36 H 2.163895 4.222693 2.681187 1.088761 3.432346 37 H 2.157620 4.686746 3.995528 1.088475 2.727381 38 H 3.217680 2.427555 2.676754 3.755475 3.737626 39 H 3.714078 3.901560 2.125344 3.553742 4.884021 40 H 5.157354 5.037878 3.415895 5.650003 6.466906 41 H 5.584596 5.720040 3.413860 5.320455 6.973031 42 H 4.940615 2.858513 3.751442 6.226652 5.512462 43 H 4.933256 5.334862 7.132901 5.810787 3.485117 44 H 6.435437 4.443574 4.781091 7.212013 7.009419 45 H 6.330695 6.800062 8.543576 6.890242 4.840531 46 H 4.541340 5.218070 6.153381 4.550796 3.702255 47 H 8.269655 8.671754 10.355960 8.614225 6.851979 48 H 7.013042 7.516050 8.509683 6.901672 6.119675 16 17 18 19 20 16 C 0.000000 17 C 2.366246 0.000000 18 C 6.615663 6.741045 0.000000 19 C 1.380414 2.780535 7.970556 0.000000 20 C 2.749323 1.388205 8.079201 2.421044 0.000000 21 C 3.400623 4.182609 6.823972 4.128884 4.803602 22 C 6.632509 7.220396 1.368584 7.985847 8.493385 23 C 2.357517 2.379764 8.592860 1.383154 1.382069 24 C 7.880974 7.709297 1.466301 9.225603 9.078727 25 C 4.520856 4.142176 7.334762 5.115835 4.772673 26 C 9.090955 9.064096 2.502639 10.451738 10.431311 27 C 8.072325 7.481603 2.473787 9.363080 8.849463 28 C 10.279720 10.050299 3.768316 11.631060 11.428042 29 C 9.387028 8.643095 3.750018 10.659119 9.997891 30 C 10.416833 9.866329 4.258156 11.729711 11.236042 31 C 11.757895 11.079122 5.684880 13.054842 12.436833 32 H 2.765087 3.826540 4.305258 3.982084 4.793068 33 H 4.116220 4.455060 3.616208 5.439181 5.705482 34 H 2.947749 4.203680 4.638421 4.234764 5.205532 35 H 4.564897 3.782558 4.047511 5.580712 4.942507 36 H 3.391011 2.932359 5.320777 4.165975 3.784934 37 H 4.567079 4.565084 4.307166 5.520481 5.514971 38 H 3.947214 2.844936 4.891067 4.993147 4.152711 39 H 3.343430 1.079621 6.515542 3.860115 2.142323 40 H 2.146540 3.859344 8.635220 1.078863 3.403049 41 H 3.828770 2.159337 8.835585 3.391564 1.079562 42 H 3.339436 4.692231 7.053479 4.003691 5.205955 43 H 7.544944 8.252765 2.210223 8.889764 9.513945 44 H 5.389359 4.656441 8.072980 5.855753 5.169010 45 H 9.215214 9.457149 2.732407 10.581458 10.801145 46 H 7.309763 6.524021 2.659341 8.553582 7.878551 47 H 11.208916 11.077279 4.640798 12.570287 12.454653 48 H 9.722407 8.722936 4.614614 10.937020 10.040813 21 22 23 24 25 21 C 0.000000 22 C 6.798940 0.000000 23 C 4.756645 8.801138 0.000000 24 C 7.870643 2.531730 9.733047 0.000000 25 C 2.086898 7.662962 5.203663 8.094319 0.000000 26 C 8.917436 3.019844 11.033992 1.399006 9.217227 27 C 8.070204 3.762768 9.677562 1.398587 7.949638 28 C 9.987719 4.398925 12.127929 2.417447 10.083124 29 C 9.236466 4.942112 10.902509 2.418111 8.934207 30 C 10.136019 5.201638 12.072539 2.792055 9.957721 31 C 11.384788 6.604951 13.335852 4.218800 11.062489 32 H 4.765499 4.220100 4.827565 5.677762 5.908066 33 H 3.240248 3.786480 6.088495 4.634660 3.879929 34 H 2.642643 4.406407 5.189049 5.916215 4.126891 35 H 6.313714 4.843545 5.706782 4.832547 6.493522 36 H 5.970768 5.786060 4.301119 6.349970 6.424848 37 H 6.861399 4.687139 5.911915 5.343881 7.509467 38 H 3.741127 5.598234 5.040018 5.585158 3.219248 39 H 4.672078 7.185763 3.362857 7.313482 4.224353 40 H 4.577836 8.502427 2.156470 9.953934 5.811039 41 H 5.637053 9.354961 2.137106 9.736668 5.283873 42 H 1.077119 6.825988 4.886870 8.214384 3.143345 43 H 7.517728 1.076306 9.768621 2.937728 8.449566 44 H 3.127772 8.510678 5.730110 8.703752 1.077063 45 H 9.039459 2.723148 11.282924 2.156166 9.560151 46 H 7.462873 4.023650 8.770660 2.139376 7.234052 47 H 10.837663 5.057763 13.117345 3.396943 10.993035 48 H 9.582871 5.879814 11.047755 3.397929 9.060508 26 27 28 29 30 26 C 0.000000 27 C 2.409213 0.000000 28 C 1.381264 2.782390 0.000000 29 C 2.783152 1.382072 2.421873 0.000000 30 C 2.404832 2.404236 1.398928 1.397857 0.000000 31 C 3.708820 3.708886 2.446986 2.446593 1.426745 32 H 6.796781 6.120860 8.058713 7.495184 8.367900 33 H 5.705659 4.946097 6.803556 6.178365 7.010989 34 H 6.925800 6.406186 8.154937 7.717398 8.508096 35 H 6.170658 4.603462 7.100580 5.783586 6.938341 36 H 7.647625 6.291684 8.692516 7.521130 8.640803 37 H 6.508178 5.506211 7.590096 6.746309 7.697355 38 H 6.899984 5.253458 7.757170 6.330304 7.512480 39 H 8.697145 6.907296 9.575481 7.976675 9.258855 40 H 11.122923 10.197563 12.350732 11.520839 12.537207 41 H 11.114084 9.375442 12.036391 10.444149 11.735371 42 H 9.194297 8.572323 10.344513 9.794249 10.621329 43 H 2.912341 4.304453 4.243943 5.302723 5.280755 44 H 9.830604 8.416547 10.594343 9.291308 10.350186 45 H 1.080615 3.393781 2.125940 3.863688 3.379036 46 H 3.383236 1.079731 3.862030 2.141240 3.387265 47 H 2.140276 3.862570 1.080195 3.399992 2.152111 48 H 3.863450 2.141743 3.400066 1.080311 2.150915 31 32 33 34 35 31 C 0.000000 32 H 9.764822 0.000000 33 H 8.325899 3.319265 0.000000 34 H 9.875046 2.563262 1.772764 0.000000 35 H 8.174985 3.051341 4.241539 4.686259 0.000000 36 H 9.911410 2.502910 4.717767 4.515493 1.770694 37 H 8.997422 2.477755 4.891981 4.821914 1.768482 38 H 8.681347 4.021471 2.543786 3.482072 3.454300 39 H 10.403420 4.272960 4.491081 4.655724 3.444426 40 H 13.888803 4.519233 6.116613 4.700775 6.465209 41 H 12.871762 5.760866 6.553777 6.207513 5.486901 42 H 11.916715 4.682443 3.633036 2.540549 6.704476 43 H 6.613783 5.153429 4.604243 5.167739 5.901195 44 H 11.366285 6.842585 4.766718 5.174878 7.102770 45 H 4.570793 6.829355 5.891944 6.916192 6.644140 46 H 4.584827 5.550552 4.477324 5.929263 3.735437 47 H 2.667800 8.935065 7.680497 8.979630 8.120977 48 H 2.667109 8.019328 6.677596 8.265123 5.991374 36 37 38 39 40 36 H 0.000000 37 H 1.767717 0.000000 38 H 3.933451 4.792424 0.000000 39 H 3.051024 4.601053 2.386986 0.000000 40 H 4.990050 6.191351 5.964005 4.938898 0.000000 41 H 4.431505 6.196749 4.708458 2.492932 4.286283 42 H 6.203679 6.984979 4.553140 5.337920 4.216818 43 H 6.827247 5.658986 6.574911 8.238282 9.340230 44 H 7.102445 8.264406 3.736542 4.581865 6.579533 45 H 7.970958 6.737234 7.408626 9.201798 11.165383 46 H 5.448536 4.877048 4.366223 5.894387 9.438659 47 H 9.681140 8.508738 8.776562 10.628532 13.253177 48 H 7.751532 7.140420 6.433915 7.952099 11.854866 41 42 43 44 45 41 H 0.000000 42 H 6.125431 0.000000 43 H 10.394466 7.475418 0.000000 44 H 5.480758 4.156083 9.301047 0.000000 45 H 11.556454 9.195502 2.254400 10.251929 0.000000 46 H 8.358261 8.027707 4.771253 7.672094 4.281661 47 H 13.084535 11.148641 4.693532 11.513043 2.449196 48 H 10.381523 10.228626 6.319739 9.305550 4.943964 46 47 48 46 H 0.000000 47 H 4.942220 0.000000 48 H 2.474213 4.291412 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894938 0.0623296 0.0603712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3630913060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3232670857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000300 0.000781 0.000549 Rot= 1.000000 -0.000045 -0.000029 0.000033 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 3.66D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2938 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1457 484. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55913954 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043976 0.000007888 0.000101512 2 9 0.000048179 -0.000135175 0.000042334 3 9 0.000170641 0.000024082 0.000051842 4 8 -0.000000586 0.000006958 0.000052126 5 7 0.000081341 -0.000152358 -0.000040238 6 7 -0.000130819 -0.000092054 0.000153802 7 7 -0.000081384 -0.000003088 -0.000019614 8 7 0.000218687 -0.000172613 0.000040565 9 7 -0.000102913 0.000012795 -0.000044371 10 6 0.000070871 0.000199847 -0.000134515 11 6 0.000026109 -0.000027647 0.000026377 12 6 0.000041372 0.000083840 0.000040059 13 6 -0.000098723 0.000018968 0.000120796 14 6 -0.000030698 -0.000042727 -0.000124588 15 6 0.000071572 0.000106473 -0.000160097 16 6 -0.000049626 0.000032222 -0.000093837 17 6 -0.000054028 -0.000049924 -0.000088158 18 6 -0.000028266 0.000017935 0.000034241 19 6 0.000137855 0.000016056 0.000064652 20 6 0.000061625 -0.000018476 0.000040698 21 6 -0.000180200 0.000080224 0.000101265 22 6 0.000062307 -0.000007414 -0.000034504 23 6 -0.000271630 -0.000027093 -0.000153618 24 6 0.000083430 -0.000044989 0.000056834 25 6 -0.000029657 0.000116357 -0.000055185 26 6 0.000040543 0.000052346 -0.000033904 27 6 0.000023669 0.000025615 -0.000198254 28 6 -0.000086121 -0.000044952 0.000083061 29 6 -0.000058629 -0.000036744 0.000123031 30 6 -0.000037389 0.000064127 -0.000200264 31 6 0.000141461 -0.000031481 0.000140933 32 1 -0.000089494 -0.000052614 0.000064555 33 1 0.000012198 0.000018471 0.000021389 34 1 0.000019270 -0.000006812 -0.000056319 35 1 -0.000006121 0.000002613 0.000038555 36 1 0.000024390 -0.000005963 0.000013575 37 1 -0.000001904 0.000011528 -0.000009014 38 1 -0.000006948 0.000007122 -0.000014553 39 1 0.000032220 0.000027834 0.000046888 40 1 -0.000019260 -0.000000687 -0.000004527 41 1 -0.000026958 0.000008441 -0.000007846 42 1 -0.000012089 -0.000006881 0.000000083 43 1 0.000024799 -0.000015631 -0.000004662 44 1 0.000008406 0.000000979 -0.000006366 45 1 0.000004762 0.000011415 0.000023923 46 1 0.000015043 0.000002133 0.000027705 47 1 0.000021126 0.000004722 0.000004518 48 1 0.000005545 0.000014333 -0.000030886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271630 RMS 0.000076841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190803 RMS 0.000045363 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= -6.33D-06 DEPred=-6.27D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3089D-02 Trust test= 1.01D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00345 0.00382 0.00429 0.00891 Eigenvalues --- 0.01026 0.01171 0.01319 0.01509 0.01643 Eigenvalues --- 0.01723 0.01744 0.01790 0.01840 0.02020 Eigenvalues --- 0.02114 0.02121 0.02182 0.02189 0.02210 Eigenvalues --- 0.02220 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02281 0.02286 0.02313 0.02319 Eigenvalues --- 0.02327 0.02334 0.02405 0.02520 0.02563 Eigenvalues --- 0.02606 0.02637 0.03733 0.03963 0.04830 Eigenvalues --- 0.05319 0.05468 0.05599 0.05726 0.05746 Eigenvalues --- 0.06061 0.06675 0.07774 0.09207 0.12654 Eigenvalues --- 0.14657 0.15863 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16037 0.16156 0.16794 Eigenvalues --- 0.17221 0.18541 0.19196 0.21830 0.22165 Eigenvalues --- 0.22381 0.22407 0.23265 0.23647 0.23908 Eigenvalues --- 0.24031 0.24360 0.24588 0.24890 0.24943 Eigenvalues --- 0.24992 0.25000 0.25000 0.25187 0.26529 Eigenvalues --- 0.26730 0.27384 0.29008 0.29470 0.29928 Eigenvalues --- 0.30162 0.31198 0.32634 0.33273 0.34663 Eigenvalues --- 0.34938 0.34973 0.35061 0.35216 0.35503 Eigenvalues --- 0.35811 0.35926 0.35937 0.36008 0.36036 Eigenvalues --- 0.36068 0.36144 0.36244 0.36350 0.36431 Eigenvalues --- 0.36501 0.39516 0.41369 0.42149 0.42884 Eigenvalues --- 0.43422 0.43902 0.45341 0.45978 0.46599 Eigenvalues --- 0.47299 0.47478 0.47840 0.47992 0.48145 Eigenvalues --- 0.48403 0.48816 0.49312 0.50202 0.52183 Eigenvalues --- 0.53114 0.53446 0.55776 0.56737 0.60218 Eigenvalues --- 0.62005 0.65591 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.55693271D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12483 0.74510 -0.47673 -0.33698 -0.13792 RFO-DIIS coefs: 0.08170 Iteration 1 RMS(Cart)= 0.01545348 RMS(Int)= 0.00005048 Iteration 2 RMS(Cart)= 0.00009246 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29337 0.00011 -0.00103 0.00082 -0.00022 3.29315 R2 3.23198 0.00009 -0.00010 0.00049 0.00039 3.23238 R3 2.55469 0.00007 -0.00036 0.00036 -0.00000 2.55469 R4 2.53316 -0.00018 0.00046 -0.00061 -0.00015 2.53301 R5 2.65813 -0.00003 -0.00037 0.00045 0.00008 2.65821 R6 1.83605 0.00001 0.00023 -0.00006 0.00017 1.83623 R7 2.55168 0.00006 -0.00050 0.00075 0.00025 2.55193 R8 2.73114 -0.00010 0.00103 -0.00075 0.00028 2.73142 R9 2.52983 0.00008 -0.00001 -0.00004 -0.00005 2.52978 R10 2.44815 -0.00018 0.00022 -0.00044 -0.00022 2.44793 R11 2.59966 -0.00001 -0.00063 0.00029 -0.00034 2.59932 R12 2.49501 -0.00003 0.00025 -0.00024 0.00001 2.49502 R13 2.49682 -0.00012 -0.00026 0.00012 -0.00015 2.49667 R14 2.55516 -0.00001 -0.00063 0.00027 -0.00035 2.55481 R15 2.19131 -0.00007 -0.00015 -0.00004 -0.00018 2.19112 R16 2.93495 0.00007 -0.00156 0.00155 -0.00001 2.93494 R17 2.91694 -0.00002 0.00017 -0.00002 0.00015 2.91709 R18 2.88420 0.00008 -0.00044 0.00027 -0.00017 2.88402 R19 2.88362 0.00008 -0.00060 0.00065 0.00005 2.88368 R20 2.83481 0.00003 -0.00038 0.00047 0.00009 2.83490 R21 2.06046 0.00012 -0.00012 0.00037 0.00025 2.06071 R22 2.05689 0.00002 0.00003 0.00006 0.00008 2.05698 R23 2.05139 -0.00005 0.00038 -0.00029 0.00009 2.05148 R24 2.62688 -0.00005 0.00059 -0.00042 0.00018 2.62706 R25 2.63079 0.00004 -0.00087 0.00037 -0.00051 2.63028 R26 2.05428 -0.00003 -0.00003 -0.00020 -0.00023 2.05405 R27 2.05746 -0.00003 0.00020 -0.00010 0.00010 2.05756 R28 2.05692 -0.00001 0.00012 -0.00008 0.00004 2.05696 R29 2.60860 -0.00004 0.00021 -0.00019 0.00003 2.60863 R30 2.62333 -0.00001 0.00033 -0.00015 0.00018 2.62351 R31 2.04019 -0.00000 0.00012 -0.00003 0.00008 2.04027 R32 2.58625 -0.00003 0.00032 -0.00023 0.00009 2.58634 R33 2.77091 0.00006 -0.00025 0.00035 0.00010 2.77101 R34 2.61378 0.00009 -0.00039 0.00042 0.00004 2.61382 R35 2.03876 0.00001 -0.00013 0.00008 -0.00005 2.03871 R36 2.61173 -0.00000 -0.00045 0.00019 -0.00025 2.61148 R37 2.04008 0.00002 -0.00019 0.00014 -0.00005 2.04002 R38 2.03546 0.00000 -0.00002 0.00012 0.00010 2.03556 R39 2.03392 0.00001 -0.00023 0.00015 -0.00008 2.03385 R40 2.64374 -0.00001 -0.00017 0.00000 -0.00017 2.64357 R41 2.64295 0.00011 -0.00108 0.00077 -0.00031 2.64264 R42 2.03535 0.00001 -0.00013 0.00020 0.00007 2.03542 R43 2.61021 -0.00007 0.00024 -0.00031 -0.00007 2.61014 R44 2.04207 0.00002 0.00010 0.00007 0.00018 2.04224 R45 2.61174 -0.00007 0.00054 -0.00041 0.00014 2.61187 R46 2.04040 -0.00003 0.00031 -0.00021 0.00009 2.04049 R47 2.64359 0.00007 -0.00068 0.00047 -0.00021 2.64338 R48 2.04127 0.00002 -0.00006 0.00011 0.00005 2.04132 R49 2.64157 -0.00002 -0.00028 0.00003 -0.00025 2.64131 R50 2.04149 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Maximum Force 0.000191 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.086842 0.000006 NO RMS Displacement 0.015451 0.000004 NO Predicted change in Energy=-6.063259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746497 -1.570679 2.604643 2 9 0 -3.556659 -0.941685 1.734719 3 9 0 -6.924079 -0.951117 -1.506243 4 8 0 -0.780126 0.308497 -1.215746 5 7 0 -2.181939 1.987693 0.803259 6 7 0 1.563946 -1.045393 0.239065 7 7 0 -1.975621 2.724504 -0.309478 8 7 0 -3.797754 3.456286 0.791259 9 7 0 8.655718 0.786578 -1.743874 10 6 0 -1.501455 -0.187438 -0.114637 11 6 0 -0.864165 -1.547968 0.279008 12 6 0 -1.374381 0.815075 1.052279 13 6 0 -2.966717 -0.397347 -0.486269 14 6 0 -0.778078 -2.482465 -0.924283 15 6 0 0.492583 -1.366184 0.892750 16 6 0 -3.928756 -0.766444 0.446921 17 6 0 -3.405016 -0.223445 -1.795848 18 6 0 2.657081 -0.936669 1.066857 19 6 0 -5.260657 -0.959152 0.139540 20 6 0 -4.732816 -0.406507 -2.157539 21 6 0 -3.277022 2.427108 1.435580 22 6 0 2.398777 -1.185014 2.387751 23 6 0 -5.636911 -0.771488 -1.178178 24 6 0 3.952772 -0.572846 0.484614 25 6 0 -2.969685 3.592481 -0.268700 26 6 0 5.126668 -0.570636 1.245492 27 6 0 4.022705 -0.218313 -0.866313 28 6 0 6.336493 -0.220438 0.678501 29 6 0 5.227864 0.132682 -1.444858 30 6 0 6.393433 0.134088 -0.673445 31 6 0 7.641095 0.494488 -1.264660 32 1 0 -1.518329 -1.984351 1.034510 33 1 0 -0.331076 1.114595 1.133794 34 1 0 -1.698173 0.384418 1.994731 35 1 0 -0.104127 -2.064696 -1.667742 36 1 0 -1.760168 -2.618744 -1.374221 37 1 0 -0.399739 -3.455531 -0.616336 38 1 0 -1.020587 1.245058 -1.311720 39 1 0 -2.676429 0.056161 -2.541943 40 1 0 -5.972661 -1.241118 0.899431 41 1 0 -5.065665 -0.270645 -3.175451 42 1 0 -3.643731 1.979508 2.344140 43 1 0 3.073316 -1.160027 3.226035 44 1 0 -3.092552 4.347463 -1.027018 45 1 0 5.100149 -0.851664 2.288684 46 1 0 3.115789 -0.221605 -1.452330 47 1 0 7.238445 -0.222897 1.272938 48 1 0 5.273341 0.406635 -2.488887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435037 0.000000 3 F 8.724734 4.673697 0.000000 4 O 4.522970 4.239969 6.278469 0.000000 5 N 4.948003 3.367303 6.038071 2.976770 0.000000 6 N 2.557363 5.335572 8.666116 3.073136 4.852791 7 N 5.860940 4.485461 6.279305 2.843874 1.350422 8 N 7.014910 4.504486 5.871765 4.800284 2.183523 9 N 9.328560 12.815212 15.678205 9.462697 11.197561 10 C 3.789608 2.865810 5.650188 1.406666 2.456988 11 C 2.829016 3.120288 6.345543 2.384914 3.809497 12 C 3.549617 2.883447 6.361181 2.398687 1.445404 13 C 4.971761 2.361594 4.124042 2.410712 2.822619 14 C 3.950823 4.143044 6.360585 2.806141 4.993750 15 C 1.742661 4.157580 7.806044 2.978271 4.290637 16 C 5.211579 1.351884 3.580630 3.719386 3.280795 17 C 6.197937 3.606074 3.605160 2.740352 3.624970 18 C 2.533196 6.249530 9.920669 4.309885 5.660166 19 C 6.522009 2.334205 2.340009 4.849629 4.313111 20 C 7.352316 4.101150 2.349983 4.125768 4.583175 21 C 5.791176 3.393589 5.776483 4.213376 1.338702 22 C 1.710499 5.996072 10.106114 5.032017 5.793068 23 C 7.462998 3.583488 1.340409 4.975554 4.845205 24 C 3.971195 7.621703 11.064018 5.105714 6.655266 25 C 6.980282 4.991682 6.149230 4.059017 2.084463 26 C 4.693961 8.705009 12.366782 6.459162 7.756052 27 C 4.960843 8.045831 10.989932 4.844256 6.793492 28 C 6.064752 9.975482 13.459189 7.383373 8.800857 29 C 6.275552 9.403820 12.200333 6.014927 7.962429 30 C 6.748331 10.293730 13.387582 7.196142 8.896826 31 C 8.171407 11.681120 14.638730 8.423416 10.148790 32 H 2.786732 2.394209 6.061777 3.296323 4.033731 33 H 3.245805 3.872180 7.396259 2.524238 2.072980 34 H 3.189170 2.297853 6.430441 3.340021 2.055268 35 H 4.384164 4.975729 6.912155 2.508649 5.181217 36 H 4.818005 3.963006 5.428110 3.091009 5.112590 37 H 3.904002 4.670442 7.044930 3.830391 5.900863 38 H 5.137009 4.527063 6.301765 0.971689 2.524555 39 H 6.391430 4.478877 4.486626 2.327754 3.894318 40 H 6.939989 2.573798 2.603183 5.817018 4.980366 41 H 8.299446 5.180460 2.589015 4.747809 5.407966 42 H 5.652061 2.985355 5.845913 4.864700 2.123963 43 H 2.443122 6.799137 11.062821 6.060940 6.587540 44 H 7.934209 5.984787 6.556311 4.657916 3.122122 45 H 4.423923 8.674982 12.609260 6.942956 7.955956 46 H 4.888003 7.429493 10.066481 3.938925 6.167220 47 H 6.762791 10.828858 14.450995 8.412694 9.687670 48 H 7.095501 9.880573 12.312032 6.186678 8.301757 6 7 8 9 10 6 N 0.000000 7 N 5.200150 0.000000 8 N 7.022668 2.251065 0.000000 9 N 7.588241 10.901304 12.986270 0.000000 10 C 3.202791 2.956722 4.401178 10.333019 0.000000 11 C 2.479899 4.453725 5.823307 10.008513 1.553105 12 C 3.571613 2.421113 3.594004 10.412596 1.543656 13 C 4.633895 3.280164 4.144055 11.750074 1.526160 14 C 2.983895 5.378162 6.879702 10.017728 2.538887 15 C 1.295388 4.926572 6.455503 8.844373 2.525957 16 C 5.503707 4.071067 4.238771 12.867807 2.557809 17 C 5.432040 3.597620 4.515283 12.103064 2.539944 18 C 1.375502 6.063036 7.812740 6.844957 4.387561 19 C 6.825874 4.956047 4.696905 14.151336 3.846005 20 C 6.767651 4.562969 4.948830 13.447952 3.829247 21 C 6.076585 2.197115 1.321181 12.457550 3.520180 22 C 2.309391 6.457146 7.904901 7.752858 4.740138 23 C 7.344109 5.136306 5.013507 14.388427 4.309783 24 C 2.447465 6.830003 8.740629 5.378837 5.500567 25 C 6.505499 1.320307 1.351946 12.049865 4.057983 26 C 3.732462 7.982380 9.801415 4.820014 6.777079 27 C 2.819826 6.704488 8.798285 4.821279 5.575152 28 C 4.863215 8.873557 10.781186 3.501541 7.878044 29 C 4.200923 7.739305 9.874632 3.502452 6.867001 30 C 5.054483 8.768341 10.818626 2.586406 7.921168 31 C 6.447027 9.917992 11.993595 1.159493 9.239794 32 H 3.318854 4.918204 5.903853 10.904526 2.133007 33 H 3.009517 2.716500 4.197465 9.441983 2.150269 34 H 3.970912 3.295809 3.910622 11.015532 2.194345 35 H 2.730817 5.318253 7.083136 9.212515 2.808694 36 H 4.015951 5.452559 6.763657 10.964650 2.750406 37 H 3.224366 6.385171 7.829499 10.063206 3.485099 38 H 3.785619 2.026164 4.126101 9.696795 1.927767 39 H 5.189239 3.548956 4.891672 11.383672 2.707715 40 H 7.568014 5.758815 5.177599 15.002936 4.704281 41 H 7.497392 5.170405 5.588595 13.836310 4.698840 42 H 6.379755 3.221692 2.148497 13.015813 3.915430 43 H 3.348631 7.285684 8.628447 7.723502 5.747569 44 H 7.236632 2.096758 2.144210 12.296977 4.891765 45 H 4.091846 8.343018 9.998670 5.620269 7.056793 46 H 2.438783 5.992339 8.146021 5.638461 4.807237 47 H 5.826263 9.802563 11.643286 3.482651 8.849434 48 H 4.828014 7.916426 10.116546 3.484232 7.203322 11 12 13 14 15 11 C 0.000000 12 C 2.538157 0.000000 13 C 2.516009 2.524407 0.000000 14 C 1.525977 3.890520 3.054458 0.000000 15 C 1.500164 2.875568 3.847999 2.482393 0.000000 16 C 3.167127 3.064717 1.390179 3.840795 4.484049 17 C 3.537699 3.648812 1.391885 3.572619 4.870903 18 C 3.659722 4.395623 5.859195 4.260803 2.213560 19 C 4.437939 4.368537 2.443241 4.852394 5.816595 20 C 4.712341 4.803569 2.431529 4.633625 6.126177 21 C 4.791740 2.523017 3.430356 5.993128 5.375282 22 C 3.901964 4.474434 6.137503 4.769209 2.429285 23 C 5.050288 5.065697 2.783641 5.157535 6.497161 24 C 4.918945 5.534178 6.989474 5.292691 3.573355 25 C 5.581883 3.464674 3.995757 6.491372 6.158297 26 C 6.146491 6.649899 8.278400 6.574879 4.715089 27 C 5.192421 5.820432 7.002036 5.308226 4.107757 28 C 7.332899 7.789067 9.377510 7.635627 5.959020 29 C 6.550505 7.091614 8.267465 6.571251 5.489435 30 C 7.510606 7.986288 9.377093 7.638052 6.286797 31 C 8.882228 9.313956 10.673656 8.936474 7.695306 32 H 1.090479 2.803181 2.632334 2.152431 2.108552 33 H 2.846767 1.088504 3.443425 4.168253 2.625029 34 H 2.715399 1.085598 2.894085 4.193595 3.013035 35 H 2.152789 4.159945 3.517151 1.086956 2.720313 36 H 2.163920 4.222304 2.679333 1.088815 3.432631 37 H 2.157807 4.687460 3.994845 1.088499 2.727445 38 H 3.218055 2.428692 2.676991 3.755442 3.737373 39 H 3.716893 3.897398 2.125025 3.558818 4.884958 40 H 5.155174 5.039392 3.415819 5.643631 6.466457 41 H 5.587257 5.716473 3.413698 5.323843 6.974567 42 H 4.943060 2.859154 3.757526 6.229267 5.514461 43 H 4.933480 5.329939 7.130560 5.814397 3.485240 44 H 6.436422 4.444474 4.777182 7.212161 7.013164 45 H 6.332194 6.798989 8.542897 6.894652 4.841800 46 H 4.538370 5.244940 6.161253 4.533489 3.700091 47 H 8.270188 8.677952 10.357151 8.613830 6.852613 48 H 7.010756 7.543135 8.517947 6.885823 6.118334 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.617140 6.741869 0.000000 19 C 1.380428 2.780359 7.971888 0.000000 20 C 2.749414 1.388303 8.080122 2.420869 0.000000 21 C 3.406021 4.181380 6.831144 4.132951 4.802001 22 C 6.631719 7.218804 1.368633 7.985762 8.492665 23 C 2.357703 2.379752 8.594054 1.383173 1.381936 24 C 7.883996 7.711008 1.466353 9.227979 9.080093 25 C 4.520194 4.133157 7.345571 5.112003 4.761118 26 C 9.092676 9.064211 2.502948 10.453258 10.431537 27 C 8.077795 7.485660 2.473482 9.367038 8.852222 28 C 10.282368 10.050841 3.768538 11.633145 11.428357 29 C 9.393133 8.647349 3.749820 10.663560 10.000690 30 C 10.421793 9.869003 4.258580 11.733454 11.237802 31 C 11.763541 11.082155 5.685471 13.059098 12.438758 32 H 2.763823 3.830314 4.304965 3.982088 4.797051 33 H 4.117451 4.452220 3.625085 5.439645 5.702801 34 H 2.948848 4.201346 4.644831 4.235353 5.203457 35 H 4.559062 3.781863 4.046573 5.574792 4.941078 36 H 3.383836 2.936112 5.319806 4.159224 3.787376 37 H 4.562420 4.568296 4.303714 5.516502 5.517918 38 H 3.949228 2.841898 4.893138 4.994286 4.150147 39 H 3.343398 1.079664 6.515787 3.859980 2.142558 40 H 2.146539 3.859144 8.636734 1.078836 3.402772 41 H 3.828832 2.159464 8.836378 3.391347 1.079533 42 H 3.349766 4.695688 7.059445 4.013781 5.210018 43 H 7.543699 8.250169 2.210246 8.889427 9.512431 44 H 5.387372 4.645636 8.084840 5.849932 5.154491 45 H 9.215231 9.455998 2.732886 10.581904 10.800660 46 H 7.316394 6.529847 2.658578 8.558205 7.882392 47 H 11.210894 11.077036 4.641211 12.571962 12.454436 48 H 9.730040 8.728757 4.614391 10.942538 10.044609 21 22 23 24 25 21 C 0.000000 22 C 6.794759 0.000000 23 C 4.757292 8.801087 0.000000 24 C 7.885048 2.532110 9.734801 0.000000 25 C 2.087371 7.661695 5.194754 8.114053 0.000000 26 C 8.924383 3.020530 11.034905 1.398918 9.229044 27 C 8.098332 3.763055 9.680467 1.398423 7.985789 28 C 10.000117 4.399721 12.129027 2.417417 10.101509 29 C 9.267924 4.942565 10.905594 2.417952 8.975154 30 C 10.159903 5.202713 12.074933 2.792433 9.989609 31 C 11.411906 6.606264 13.338501 4.219346 11.098565 32 H 4.766008 4.220654 4.830087 5.676942 5.908117 33 H 3.239192 3.783213 6.087233 4.649757 3.881903 34 H 2.641590 4.404836 5.188172 5.927055 4.126928 35 H 6.314601 4.846173 5.702960 4.828735 6.494028 36 H 5.971303 5.788337 4.298828 6.346547 6.423740 37 H 6.862548 4.691639 5.911660 5.335383 7.509991 38 H 3.746518 5.593155 5.039319 5.591591 3.224480 39 H 4.669346 7.183322 3.362932 7.314506 4.214166 40 H 4.583646 8.502895 2.156325 9.956550 5.809137 41 H 5.633713 9.354313 2.136882 9.737536 5.269352 42 H 1.077174 6.821144 4.893615 8.226738 3.143716 43 H 7.509998 1.076265 9.768117 2.938302 8.444961 44 H 3.128287 8.510208 5.718416 8.725312 1.077098 45 H 9.036323 2.723664 11.283174 2.156127 9.561008 46 H 7.498249 4.023492 8.774240 2.139080 7.278821 47 H 10.845462 5.058741 13.118069 3.396994 11.006348 48 H 9.622498 5.880311 11.051676 3.397792 9.111879 26 27 28 29 30 26 C 0.000000 27 C 2.408855 0.000000 28 C 1.381229 2.782098 0.000000 29 C 2.782603 1.382144 2.421240 0.000000 30 C 2.404921 2.404524 1.398817 1.397723 0.000000 31 C 3.709136 3.709381 2.447239 2.446846 1.426914 32 H 6.796990 6.118421 8.058309 7.492677 8.366652 33 H 5.713094 4.973176 6.815136 6.206079 7.031823 34 H 6.931950 6.424741 8.164200 7.737192 8.523844 35 H 6.170929 4.591531 7.098431 5.771333 6.931202 36 H 7.647624 6.281852 8.690308 7.510522 8.634257 37 H 6.506166 5.486354 7.584144 6.725447 7.683476 38 H 6.901073 5.270165 7.761139 6.348090 7.523918 39 H 8.696313 6.910968 9.574995 7.980433 9.260657 40 H 11.124945 10.201536 12.353375 11.525398 12.541348 41 H 11.113882 9.377277 12.035974 10.445782 11.736046 42 H 9.199465 8.597190 10.354660 9.822041 10.642183 43 H 2.913106 4.305285 4.245125 5.303812 5.282410 44 H 9.844164 8.455710 10.615150 9.336397 10.385637 45 H 1.080708 3.393526 2.125954 3.863235 3.379126 46 H 3.382854 1.079780 3.861784 2.141597 3.387644 47 H 2.140393 3.862305 1.080222 3.399307 2.151718 48 H 3.862921 2.141821 3.399391 1.080331 2.150516 31 32 33 34 35 31 C 0.000000 32 H 9.763496 0.000000 33 H 8.348210 3.320073 0.000000 34 H 9.892303 2.562310 1.772942 0.000000 35 H 8.167029 3.050998 4.243584 4.685388 0.000000 36 H 9.903937 2.502584 4.719138 4.513609 1.770762 37 H 8.982092 2.478086 4.894254 4.821703 1.768407 38 H 8.694268 4.022639 2.544206 3.483165 3.452698 39 H 10.405522 4.277371 4.486871 4.652542 3.446592 40 H 13.893522 4.517933 6.118153 4.702479 6.458201 41 H 12.872385 5.765774 6.550177 6.204828 5.487136 42 H 11.940520 4.684511 3.631349 2.539999 6.706682 43 H 6.615767 5.154172 4.597963 5.164157 5.904543 44 H 11.406711 6.842510 4.769308 5.175035 7.103309 45 H 4.571081 6.830826 5.890514 6.916031 6.649003 46 H 4.585455 5.546773 4.511579 5.951783 3.716349 47 H 2.667615 8.935360 7.688036 8.986265 8.121157 48 H 2.666966 8.016104 6.710776 8.288868 5.974857 36 37 38 39 40 36 H 0.000000 37 H 1.767872 0.000000 38 H 3.934445 4.792134 0.000000 39 H 3.059121 4.606871 2.380911 0.000000 40 H 4.981209 6.185357 5.966012 4.938738 0.000000 41 H 4.436700 6.201890 4.704626 2.493307 4.285921 42 H 6.206282 6.987672 4.559124 5.339358 4.228893 43 H 6.830284 5.665268 6.567777 8.234576 9.340737 44 H 7.100975 8.264782 3.741526 4.569840 6.575597 45 H 7.975174 6.742999 7.404226 9.199689 11.166415 46 H 5.433906 4.849340 4.390954 5.900356 9.442993 47 H 9.681043 8.506535 8.777640 10.627132 13.255551 48 H 7.737290 7.113832 6.457725 7.957669 11.860369 41 42 43 44 45 41 H 0.000000 42 H 6.127885 0.000000 43 H 10.392932 7.466802 0.000000 44 H 5.462221 4.156407 9.297249 0.000000 45 H 11.555870 9.190977 2.254278 10.254031 0.000000 46 H 8.361085 8.059107 4.771744 7.720154 4.281337 47 H 13.083638 11.154364 4.694796 11.528552 2.449367 48 H 10.383888 10.263833 6.320987 9.362444 4.943530 46 47 48 46 H 0.000000 47 H 4.942002 0.000000 48 H 2.474705 4.290603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898784 0.0621878 0.0603493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0693562256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0295289656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000297 -0.000957 -0.000462 Rot= 1.000000 0.000222 -0.000019 0.000085 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2806 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3322 2782. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914312 A.U. after 9 cycles NFock= 9 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 0.000085662 -0.000009361 0.000217645 2 9 0.000040085 0.000000800 0.000027427 3 9 0.000105940 0.000016525 0.000025990 4 8 0.000089672 0.000104590 0.000085240 5 7 0.000088083 -0.000061713 -0.000257667 6 7 -0.000219861 0.000035998 -0.000032080 7 7 0.000187205 -0.000188565 -0.000089049 8 7 -0.000158247 0.000002729 0.000187621 9 7 0.000101282 0.000063389 -0.000113818 10 6 -0.000026018 0.000343466 -0.000093798 11 6 0.000032063 -0.000199908 0.000091105 12 6 -0.000005187 0.000073562 0.000005539 13 6 -0.000072932 -0.000070526 0.000286130 14 6 -0.000032043 -0.000039262 -0.000060721 15 6 0.000012901 0.000084636 -0.000195114 16 6 -0.000056831 -0.000023947 -0.000150756 17 6 -0.000188275 -0.000016052 -0.000273804 18 6 0.000066254 -0.000078201 0.000120826 19 6 0.000153460 0.000016948 0.000116202 20 6 0.000144844 0.000029454 -0.000016079 21 6 -0.000207026 0.000168758 0.000059577 22 6 -0.000026825 0.000028941 -0.000109648 23 6 -0.000218043 -0.000034175 -0.000068071 24 6 0.000020864 -0.000032297 0.000123836 25 6 0.000150398 -0.000138762 0.000119926 26 6 0.000064309 -0.000004300 0.000126316 27 6 0.000081085 0.000058658 -0.000312153 28 6 0.000078567 -0.000036766 0.000184984 29 6 -0.000133305 0.000011085 -0.000098667 30 6 -0.000019837 0.000060817 -0.000181398 31 6 -0.000204842 -0.000114239 0.000243259 32 1 -0.000048764 0.000060313 -0.000039776 33 1 -0.000017429 0.000027156 0.000042194 34 1 0.000040805 0.000002002 -0.000048867 35 1 0.000027289 -0.000017180 -0.000047668 36 1 0.000072921 0.000005674 0.000034689 37 1 -0.000014681 0.000035882 -0.000004320 38 1 -0.000063814 -0.000126319 0.000092774 39 1 -0.000032007 0.000018245 0.000042185 40 1 -0.000025585 -0.000008126 0.000021410 41 1 -0.000013207 0.000001029 -0.000037953 42 1 0.000032587 -0.000030372 -0.000046472 43 1 0.000028929 -0.000037261 0.000026260 44 1 0.000013820 -0.000034571 0.000013153 45 1 0.000020235 0.000034028 -0.000030681 46 1 0.000099837 0.000026329 0.000004558 47 1 -0.000019463 -0.000012747 0.000043461 48 1 -0.000034875 0.000003636 -0.000033747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343466 RMS 0.000105014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295179 RMS 0.000074012 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= -3.58D-06 DEPred=-6.06D-06 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 8.4853D-01 1.1573D-01 Trust test= 5.90D-01 RLast= 3.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00361 0.00426 0.00488 0.00844 Eigenvalues --- 0.01013 0.01177 0.01322 0.01517 0.01689 Eigenvalues --- 0.01727 0.01744 0.01786 0.01840 0.02027 Eigenvalues --- 0.02114 0.02121 0.02182 0.02188 0.02212 Eigenvalues --- 0.02224 0.02227 0.02235 0.02239 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02313 0.02319 Eigenvalues --- 0.02331 0.02346 0.02441 0.02524 0.02575 Eigenvalues --- 0.02611 0.02713 0.03766 0.03935 0.04826 Eigenvalues --- 0.05327 0.05503 0.05668 0.05747 0.05754 Eigenvalues --- 0.06039 0.06694 0.07730 0.09216 0.12736 Eigenvalues --- 0.15158 0.15851 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16041 0.16311 0.16759 Eigenvalues --- 0.17188 0.18210 0.18576 0.22005 0.22316 Eigenvalues --- 0.22398 0.22530 0.23296 0.23649 0.23975 Eigenvalues --- 0.24081 0.24359 0.24656 0.24922 0.24985 Eigenvalues --- 0.24994 0.25000 0.25003 0.25373 0.26293 Eigenvalues --- 0.27461 0.27830 0.28967 0.29420 0.29876 Eigenvalues --- 0.30637 0.32342 0.33135 0.33398 0.34755 Eigenvalues --- 0.34939 0.34974 0.35062 0.35320 0.35459 Eigenvalues --- 0.35812 0.35926 0.35937 0.36003 0.36037 Eigenvalues --- 0.36090 0.36147 0.36227 0.36349 0.36473 Eigenvalues --- 0.36545 0.40256 0.41541 0.42153 0.42885 Eigenvalues --- 0.43453 0.43987 0.45796 0.46199 0.46578 Eigenvalues --- 0.47312 0.47702 0.47958 0.48029 0.48376 Eigenvalues --- 0.48520 0.48816 0.49412 0.50616 0.52609 Eigenvalues --- 0.53270 0.54367 0.55662 0.57488 0.61089 Eigenvalues --- 0.65567 0.66466 1.28638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.81999267D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26636 0.15170 -0.26985 0.01674 -0.11755 RFO-DIIS coefs: 0.01629 -0.06369 Iteration 1 RMS(Cart)= 0.01050558 RMS(Int)= 0.00002196 Iteration 2 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29315 0.00020 -0.00043 0.00058 0.00015 3.29330 R2 3.23238 -0.00002 -0.00001 -0.00003 -0.00004 3.23233 R3 2.55469 0.00004 -0.00022 0.00010 -0.00012 2.55458 R4 2.53301 -0.00011 0.00024 -0.00022 0.00002 2.53302 R5 2.65821 -0.00013 0.00033 -0.00035 -0.00002 2.65819 R6 1.83623 -0.00012 0.00009 -0.00013 -0.00004 1.83619 R7 2.55193 -0.00020 0.00022 -0.00032 -0.00010 2.55183 R8 2.73142 -0.00027 0.00036 -0.00052 -0.00016 2.73126 R9 2.52978 0.00017 -0.00028 0.00032 0.00004 2.52982 R10 2.44793 -0.00007 0.00014 -0.00013 0.00001 2.44794 R11 2.59932 0.00014 -0.00008 0.00019 0.00011 2.59943 R12 2.49502 -0.00001 -0.00005 0.00002 -0.00003 2.49499 R13 2.49667 -0.00015 0.00026 -0.00027 -0.00001 2.49666 R14 2.55481 0.00017 -0.00008 0.00018 0.00010 2.55491 R15 2.19112 0.00015 -0.00004 0.00008 0.00004 2.19117 R16 2.93494 0.00010 -0.00006 0.00023 0.00017 2.93511 R17 2.91709 -0.00013 0.00022 -0.00044 -0.00022 2.91687 R18 2.88402 0.00017 -0.00016 0.00047 0.00032 2.88434 R19 2.88368 0.00007 -0.00001 0.00016 0.00015 2.88382 R20 2.83490 0.00001 0.00012 -0.00005 0.00007 2.83497 R21 2.06071 -0.00002 -0.00001 -0.00004 -0.00005 2.06066 R22 2.05698 -0.00001 0.00001 -0.00001 -0.00000 2.05697 R23 2.05148 -0.00006 0.00004 -0.00012 -0.00008 2.05140 R24 2.62706 -0.00010 0.00021 -0.00019 0.00001 2.62707 R25 2.63028 0.00026 -0.00031 0.00047 0.00016 2.63044 R26 2.05405 0.00004 -0.00012 0.00011 -0.00001 2.05404 R27 2.05756 -0.00008 0.00007 -0.00019 -0.00012 2.05745 R28 2.05696 -0.00004 0.00002 -0.00008 -0.00006 2.05690 R29 2.60863 -0.00008 0.00006 -0.00014 -0.00008 2.60855 R30 2.62351 -0.00007 0.00016 -0.00013 0.00003 2.62354 R31 2.04027 -0.00005 0.00004 -0.00010 -0.00006 2.04021 R32 2.58634 -0.00006 0.00007 -0.00009 -0.00002 2.58632 R33 2.77101 0.00007 0.00004 0.00012 0.00016 2.77116 R34 2.61382 0.00011 -0.00003 0.00017 0.00014 2.61396 R35 2.03871 0.00003 -0.00002 0.00007 0.00005 2.03875 R36 2.61148 0.00009 -0.00017 0.00017 -0.00000 2.61148 R37 2.04002 0.00004 -0.00004 0.00009 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 2.64357 0.00008 0.00002 0.00011 0.00013 2.64370 R41 2.64264 0.00030 -0.00014 0.00047 0.00034 2.64297 R42 2.03542 -0.00003 0.00007 -0.00009 -0.00002 2.03540 R43 2.61014 -0.00008 -0.00003 -0.00011 -0.00013 2.61001 R44 2.04224 -0.00004 0.00004 -0.00007 -0.00004 2.04220 R45 2.61187 -0.00015 0.00009 -0.00024 -0.00015 2.61172 R46 2.04049 -0.00009 0.00002 -0.00017 -0.00015 2.04034 R47 2.64338 0.00019 -0.00007 0.00031 0.00024 2.64362 R48 2.04132 0.00001 0.00000 0.00002 0.00002 2.04135 R49 2.64131 0.00009 -0.00007 0.00013 0.00005 2.64137 R50 2.04153 0.00003 -0.00001 0.00006 0.00006 2.04159 R51 2.69648 -0.00016 0.00009 -0.00028 -0.00019 2.69629 A1 1.56052 -0.00002 0.00020 -0.00015 0.00004 1.56056 A2 1.86526 -0.00022 0.00039 -0.00097 -0.00058 1.86468 A3 2.09352 -0.00025 0.00035 -0.00050 -0.00015 2.09337 A4 1.91249 0.00017 -0.00006 0.00036 0.00029 1.91279 A5 2.26783 0.00008 -0.00022 0.00020 -0.00002 2.26781 A6 1.95321 -0.00000 0.00004 -0.00001 0.00004 1.95325 A7 1.79078 -0.00019 0.00046 -0.00073 -0.00027 1.79051 A8 1.79202 -0.00015 0.00059 -0.00066 -0.00007 1.79195 A9 1.87217 0.00004 -0.00017 0.00004 -0.00013 1.87204 A10 1.89711 -0.00009 0.00019 -0.00044 -0.00025 1.89686 A11 1.92859 0.00007 -0.00025 0.00101 0.00076 1.92935 A12 1.92148 -0.00000 0.00059 -0.00043 0.00016 1.92164 A13 1.91261 -0.00007 0.00024 -0.00020 0.00003 1.91264 A14 1.93097 0.00004 -0.00057 0.00002 -0.00055 1.93042 A15 1.93879 0.00008 -0.00030 0.00024 -0.00006 1.93874 A16 1.94835 -0.00004 0.00029 -0.00039 -0.00010 1.94825 A17 1.85459 -0.00005 0.00056 -0.00054 0.00002 1.85461 A18 1.92388 -0.00004 0.00028 -0.00026 0.00002 1.92390 A19 1.91250 0.00000 -0.00056 0.00039 -0.00017 1.91233 A20 1.88345 0.00006 -0.00029 0.00058 0.00029 1.88374 A21 1.92906 -0.00025 0.00029 -0.00088 -0.00058 1.92847 A22 1.90199 0.00000 -0.00005 -0.00006 -0.00011 1.90188 A23 1.88048 0.00014 -0.00037 0.00044 0.00006 1.88054 A24 1.89043 0.00011 0.00038 0.00035 0.00073 1.89116 A25 1.95420 0.00005 -0.00025 0.00012 -0.00013 1.95407 A26 1.90712 -0.00005 -0.00000 0.00003 0.00002 1.90715 A27 2.13823 -0.00011 -0.00011 -0.00026 -0.00037 2.13785 A28 2.11094 0.00014 -0.00005 0.00043 0.00038 2.11132 A29 2.03402 -0.00004 0.00017 -0.00017 -0.00001 2.03401 A30 1.91660 0.00006 0.00011 0.00026 0.00037 1.91697 A31 1.93009 -0.00001 -0.00009 -0.00001 -0.00010 1.92999 A32 1.92194 -0.00003 0.00003 -0.00017 -0.00014 1.92180 A33 1.90151 -0.00002 -0.00001 0.00003 0.00002 1.90153 A34 1.89820 -0.00002 -0.00004 -0.00006 -0.00010 1.89810 A35 1.89497 0.00000 0.00001 -0.00006 -0.00005 1.89492 A36 1.98698 -0.00002 -0.00008 0.00000 -0.00008 1.98689 A37 2.11700 0.00010 -0.00007 0.00030 0.00023 2.11723 A38 2.17919 -0.00009 0.00015 -0.00030 -0.00015 2.17904 A39 2.07532 -0.00007 0.00016 -0.00019 -0.00003 2.07529 A40 2.04833 0.00001 0.00007 -0.00000 0.00006 2.04839 A41 2.15951 0.00006 -0.00022 0.00019 -0.00003 2.15948 A42 2.12918 0.00000 -0.00000 0.00005 0.00004 2.12923 A43 2.06013 -0.00001 0.00022 -0.00012 0.00011 2.06024 A44 2.09385 0.00000 -0.00023 0.00007 -0.00015 2.09370 A45 2.00038 -0.00000 0.00002 -0.00002 -0.00001 2.00037 A46 2.07473 0.00011 0.00004 0.00027 0.00031 2.07504 A47 2.20807 -0.00011 -0.00005 -0.00025 -0.00030 2.20777 A48 2.04390 0.00001 0.00002 0.00003 0.00005 2.04395 A49 2.11346 -0.00000 -0.00004 0.00002 -0.00002 2.11344 A50 2.12582 -0.00001 0.00002 -0.00005 -0.00003 2.12579 A51 2.06679 -0.00002 -0.00010 0.00001 -0.00008 2.06671 A52 2.12228 0.00001 -0.00005 0.00004 -0.00001 2.12227 A53 2.09412 0.00001 0.00014 -0.00005 0.00009 2.09421 A54 1.92597 -0.00002 -0.00031 0.00015 -0.00016 1.92581 A55 2.14182 -0.00003 0.00053 -0.00032 0.00020 2.14202 A56 2.21537 0.00005 -0.00021 0.00017 -0.00004 2.21533 A57 1.92367 0.00005 -0.00017 0.00018 0.00001 1.92368 A58 2.10817 -0.00003 0.00002 -0.00009 -0.00008 2.10809 A59 2.25134 -0.00002 0.00016 -0.00009 0.00007 2.25141 A60 2.06713 0.00001 -0.00010 0.00006 -0.00004 2.06709 A61 2.08309 0.00001 -0.00003 0.00005 0.00001 2.08311 A62 2.13296 -0.00002 0.00014 -0.00011 0.00003 2.13299 A63 2.12458 -0.00014 0.00006 -0.00038 -0.00032 2.12426 A64 2.08366 0.00010 0.00008 0.00021 0.00029 2.08395 A65 2.07495 0.00004 -0.00014 0.00017 0.00003 2.07498 A66 2.00330 0.00020 -0.00067 0.00087 0.00020 2.00349 A67 2.12344 -0.00012 0.00029 -0.00051 -0.00022 2.12323 A68 2.15643 -0.00008 0.00038 -0.00035 0.00002 2.15645 A69 2.10847 -0.00003 0.00008 -0.00012 -0.00004 2.10843 A70 2.09905 0.00004 0.00002 0.00014 0.00016 2.09921 A71 2.07564 -0.00001 -0.00010 -0.00002 -0.00011 2.07553 A72 2.10872 0.00000 0.00005 0.00001 0.00006 2.10878 A73 2.07317 0.00005 0.00004 0.00020 0.00024 2.07341 A74 2.10129 -0.00006 -0.00009 -0.00021 -0.00030 2.10099 A75 2.09054 -0.00006 0.00007 -0.00016 -0.00009 2.09045 A76 2.10004 -0.00002 -0.00002 -0.00013 -0.00015 2.09990 A77 2.09260 0.00008 -0.00005 0.00029 0.00023 2.09283 A78 2.09020 -0.00009 0.00008 -0.00027 -0.00019 2.09000 A79 2.10090 0.00001 -0.00004 -0.00001 -0.00005 2.10085 A80 2.09209 0.00008 -0.00004 0.00028 0.00024 2.09233 A81 2.09349 0.00013 -0.00014 0.00037 0.00023 2.09372 A82 2.09446 -0.00010 0.00013 -0.00022 -0.00009 2.09437 A83 2.09524 -0.00003 0.00001 -0.00015 -0.00014 2.09509 A84 3.14028 0.00013 0.00049 -0.00072 -0.00024 3.14004 A85 3.14220 -0.00002 0.00017 -0.00069 -0.00052 3.14168 D1 0.00557 -0.00001 0.00011 -0.00022 -0.00011 0.00546 D2 -3.13010 -0.00002 0.00034 -0.00092 -0.00058 -3.13068 D3 -0.00486 -0.00000 0.00014 -0.00021 -0.00007 -0.00493 D4 3.13362 0.00002 0.00017 0.00066 0.00083 3.13445 D5 -2.88872 -0.00001 -0.00199 0.00111 -0.00087 -2.88960 D6 -0.81158 -0.00004 -0.00128 0.00039 -0.00089 -0.81248 D7 1.31047 0.00000 -0.00202 0.00076 -0.00126 1.30921 D8 3.02385 0.00005 -0.00004 0.00125 0.00122 3.02506 D9 0.01451 0.00003 -0.00046 0.00084 0.00038 0.01489 D10 -1.01080 -0.00001 0.00230 -0.00076 0.00154 -1.00927 D11 1.06470 -0.00003 0.00291 -0.00090 0.00201 1.06671 D12 3.13210 -0.00000 0.00266 -0.00065 0.00201 3.13412 D13 1.96803 0.00001 0.00284 -0.00025 0.00259 1.97062 D14 -2.23965 -0.00000 0.00345 -0.00039 0.00306 -2.23659 D15 -0.17225 0.00002 0.00321 -0.00014 0.00307 -0.16918 D16 -0.02100 -0.00002 0.00052 -0.00076 -0.00025 -0.02125 D17 3.12752 -0.00002 0.00077 -0.00047 0.00030 3.12782 D18 -3.01302 -0.00002 -0.00002 -0.00117 -0.00118 -3.01420 D19 0.13550 -0.00001 0.00023 -0.00087 -0.00064 0.13487 D20 -0.00458 0.00002 -0.00033 0.00059 0.00026 -0.00432 D21 3.13085 0.00003 -0.00057 0.00132 0.00075 3.13160 D22 0.00069 -0.00002 0.00045 -0.00077 -0.00032 0.00037 D23 -3.13682 -0.00001 -0.00051 -0.00034 -0.00085 -3.13767 D24 -0.00374 -0.00002 0.00027 -0.00068 -0.00040 -0.00414 D25 3.13208 0.00000 0.00010 0.00006 0.00016 3.13224 D26 0.01728 0.00001 -0.00031 0.00031 -0.00000 0.01728 D27 -3.13160 0.00000 -0.00057 -0.00000 -0.00058 -3.13218 D28 -0.00830 0.00001 0.00002 0.00025 0.00026 -0.00804 D29 3.13919 -0.00002 0.00020 -0.00050 -0.00031 3.13888 D30 -0.92384 -0.00004 -0.00426 -0.00035 -0.00461 -0.92845 D31 1.23122 -0.00008 -0.00391 -0.00080 -0.00470 1.22652 D32 -3.00278 -0.00006 -0.00376 -0.00063 -0.00440 -3.00717 D33 -2.98522 0.00004 -0.00471 0.00038 -0.00432 -2.98955 D34 -0.83016 0.00001 -0.00435 -0.00006 -0.00441 -0.83457 D35 1.21902 0.00003 -0.00421 0.00010 -0.00411 1.21492 D36 1.17038 0.00003 -0.00453 0.00077 -0.00376 1.16661 D37 -2.95774 0.00000 -0.00418 0.00033 -0.00385 -2.96160 D38 -0.90856 0.00002 -0.00404 0.00049 -0.00355 -0.91211 D39 1.28888 -0.00005 -0.00238 0.00006 -0.00232 1.28656 D40 -0.79362 0.00003 -0.00272 0.00043 -0.00229 -0.79592 D41 -2.89769 -0.00001 -0.00282 0.00009 -0.00273 -2.90041 D42 -2.94836 -0.00005 -0.00215 -0.00039 -0.00254 -2.95090 D43 1.25232 0.00003 -0.00249 -0.00002 -0.00251 1.24981 D44 -0.85175 -0.00001 -0.00258 -0.00036 -0.00294 -0.85469 D45 -0.83171 -0.00011 -0.00183 -0.00092 -0.00275 -0.83446 D46 -2.91422 -0.00003 -0.00217 -0.00055 -0.00272 -2.91694 D47 1.26490 -0.00007 -0.00227 -0.00089 -0.00315 1.26175 D48 -3.03873 0.00002 -0.00248 -0.00052 -0.00300 -3.04173 D49 0.10185 0.00003 -0.00321 0.00008 -0.00313 0.09872 D50 1.18507 -0.00004 -0.00226 -0.00105 -0.00332 1.18176 D51 -1.95753 -0.00002 -0.00299 -0.00046 -0.00345 -1.96097 D52 -0.93682 -0.00002 -0.00279 -0.00039 -0.00318 -0.94000 D53 2.20377 -0.00001 -0.00351 0.00020 -0.00331 2.20046 D54 1.12617 0.00000 -0.00047 0.00028 -0.00018 1.12599 D55 -0.97287 -0.00001 -0.00046 0.00008 -0.00038 -0.97325 D56 -3.06722 0.00000 -0.00043 0.00027 -0.00016 -3.06738 D57 -1.04284 0.00003 -0.00083 0.00080 -0.00003 -1.04287 D58 3.14131 0.00002 -0.00082 0.00060 -0.00022 3.14108 D59 1.04696 0.00003 -0.00079 0.00079 -0.00000 1.04695 D60 -3.11314 -0.00002 -0.00030 0.00001 -0.00029 -3.11343 D61 1.07101 -0.00003 -0.00030 -0.00019 -0.00049 1.07052 D62 -1.02334 -0.00001 -0.00027 0.00000 -0.00027 -1.02361 D63 1.85153 -0.00003 -0.00671 0.00069 -0.00603 1.84550 D64 -1.28346 -0.00005 -0.00646 -0.00009 -0.00655 -1.29002 D65 -2.26817 0.00001 -0.00669 0.00053 -0.00616 -2.27433 D66 0.88003 -0.00001 -0.00644 -0.00025 -0.00668 0.87334 D67 -0.18018 0.00002 -0.00738 0.00121 -0.00617 -0.18635 D68 2.96802 0.00001 -0.00712 0.00043 -0.00670 2.96132 D69 0.00482 0.00001 -0.00086 0.00039 -0.00046 0.00436 D70 3.13817 0.00000 -0.00060 0.00027 -0.00033 3.13784 D71 -3.13581 -0.00000 -0.00016 -0.00018 -0.00034 -3.13614 D72 -0.00246 -0.00001 0.00010 -0.00030 -0.00020 -0.00266 D73 -3.13977 -0.00001 0.00075 -0.00051 0.00024 -3.13953 D74 0.00872 -0.00002 0.00088 -0.00074 0.00014 0.00887 D75 0.00088 -0.00000 0.00007 0.00005 0.00012 0.00100 D76 -3.13382 -0.00001 0.00020 -0.00018 0.00002 -3.13380 D77 3.13571 0.00000 0.00003 0.00023 0.00026 3.13596 D78 -0.00293 0.00000 0.00003 0.00010 0.00014 -0.00279 D79 0.00224 0.00001 -0.00022 0.00035 0.00013 0.00236 D80 -3.13639 0.00001 -0.00022 0.00022 0.00001 -3.13639 D81 0.00077 0.00000 -0.00009 0.00013 0.00004 0.00081 D82 -3.14074 0.00000 -0.00019 0.00008 -0.00011 -3.14085 D83 3.13534 0.00001 -0.00022 0.00036 0.00014 3.13548 D84 -0.00618 0.00001 -0.00032 0.00031 -0.00001 -0.00619 D85 0.00349 0.00001 -0.00036 0.00060 0.00024 0.00372 D86 -3.13467 -0.00001 -0.00039 -0.00037 -0.00076 -3.13543 D87 3.14063 0.00001 0.00069 0.00012 0.00081 3.14145 D88 0.00248 -0.00002 0.00066 -0.00084 -0.00018 0.00229 D89 -3.03257 -0.00005 -0.00383 -0.00230 -0.00613 -3.03870 D90 0.10869 -0.00005 -0.00389 -0.00219 -0.00608 0.10261 D91 0.11364 -0.00004 -0.00492 -0.00181 -0.00673 0.10690 D92 -3.02829 -0.00004 -0.00498 -0.00170 -0.00668 -3.03497 D93 -3.14118 -0.00000 0.00018 -0.00014 0.00005 -3.14113 D94 -0.00041 -0.00000 0.00019 -0.00015 0.00004 -0.00037 D95 -0.00257 0.00000 0.00018 -0.00001 0.00017 -0.00240 D96 3.13820 -0.00000 0.00019 -0.00002 0.00017 3.13836 D97 3.13973 -0.00000 -0.00003 -0.00009 -0.00013 3.13960 D98 -0.00102 -0.00000 -0.00004 -0.00008 -0.00012 -0.00115 D99 -0.00194 -0.00000 0.00007 -0.00005 0.00002 -0.00192 D100 3.14049 0.00000 0.00006 -0.00003 0.00002 3.14052 D101 -3.13792 0.00000 -0.00034 0.00005 -0.00029 -3.13821 D102 0.01180 -0.00001 -0.00061 -0.00020 -0.00081 0.01099 D103 0.00401 -0.00000 -0.00028 -0.00006 -0.00034 0.00366 D104 -3.12946 -0.00001 -0.00055 -0.00031 -0.00086 -3.13032 D105 3.13901 0.00000 0.00031 -0.00001 0.00029 3.13930 D106 -0.00081 0.00000 0.00017 0.00002 0.00019 -0.00062 D107 -0.00291 0.00000 0.00025 0.00009 0.00034 -0.00257 D108 3.14046 0.00000 0.00012 0.00012 0.00024 3.14070 D109 -0.00253 0.00000 0.00012 -0.00001 0.00012 -0.00241 D110 -3.13992 -0.00000 -0.00004 -0.00005 -0.00009 -3.14002 D111 3.13105 0.00001 0.00039 0.00024 0.00063 3.13168 D112 -0.00635 0.00001 0.00022 0.00019 0.00042 -0.00593 D113 0.00035 -0.00000 -0.00006 -0.00006 -0.00012 0.00023 D114 -3.14014 -0.00000 -0.00010 -0.00009 -0.00019 -3.14033 D115 3.14014 -0.00000 0.00007 -0.00009 -0.00002 3.14013 D116 -0.00035 -0.00000 0.00004 -0.00012 -0.00008 -0.00043 D117 -0.00010 0.00000 0.00006 0.00004 0.00011 0.00001 D118 -3.13973 0.00000 0.00001 0.00003 0.00004 -3.13969 D119 3.13732 0.00000 0.00023 0.00009 0.00032 3.13764 D120 -0.00231 0.00000 0.00018 0.00008 0.00026 -0.00206 D121 0.00118 -0.00000 -0.00010 -0.00001 -0.00011 0.00107 D122 3.14081 0.00000 -0.00005 0.00000 -0.00004 3.14077 D123 -3.14151 0.00000 -0.00006 0.00002 -0.00004 -3.14155 D124 -0.00188 0.00000 -0.00001 0.00003 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000295 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.054376 0.000006 NO RMS Displacement 0.010501 0.000004 NO Predicted change in Energy=-2.188183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748353 -1.557366 2.606881 2 9 0 -3.558595 -0.957144 1.729991 3 9 0 -6.920369 -0.957732 -1.516842 4 8 0 -0.779314 0.318225 -1.207113 5 7 0 -2.190608 1.987706 0.809930 6 7 0 1.565672 -1.042688 0.238918 7 7 0 -1.980727 2.726369 -0.300848 8 7 0 -3.806882 3.455605 0.795262 9 7 0 8.661649 0.767376 -1.750965 10 6 0 -1.502935 -0.183494 -0.110149 11 6 0 -0.862724 -1.543441 0.281113 12 6 0 -1.382691 0.815699 1.060180 13 6 0 -2.966761 -0.396475 -0.486356 14 6 0 -0.775637 -2.475989 -0.923714 15 6 0 0.494141 -1.359789 0.894138 16 6 0 -3.929120 -0.774883 0.442778 17 6 0 -3.403380 -0.216014 -1.795699 18 6 0 2.659207 -0.931816 1.065995 19 6 0 -5.259746 -0.970291 0.131800 20 6 0 -4.729879 -0.401522 -2.160959 21 6 0 -3.288028 2.425395 1.439436 22 6 0 2.400946 -1.174282 2.387978 23 6 0 -5.634378 -0.775709 -1.185455 24 6 0 3.955591 -0.572695 0.482167 25 6 0 -2.975102 3.594036 -0.261566 26 6 0 5.128095 -0.562009 1.245240 27 6 0 4.027777 -0.231448 -0.872242 28 6 0 6.338692 -0.216855 0.676980 29 6 0 5.233691 0.114391 -1.452123 30 6 0 6.397787 0.124072 -0.678497 31 6 0 7.646245 0.479146 -1.271013 32 1 0 -1.515647 -1.982307 1.036213 33 1 0 -0.340337 1.116679 1.148204 34 1 0 -1.710929 0.381962 1.999630 35 1 0 -0.103195 -2.056022 -1.667295 36 1 0 -1.757814 -2.613702 -1.372879 37 1 0 -0.395074 -3.448664 -0.617390 38 1 0 -1.023222 1.254094 -1.300903 39 1 0 -2.674593 0.070861 -2.538784 40 1 0 -5.972103 -1.259588 0.888632 41 1 0 -5.061376 -0.260428 -3.178629 42 1 0 -3.657478 1.976294 2.346118 43 1 0 3.075828 -1.147229 3.225953 44 1 0 -3.095680 4.350197 -1.019061 45 1 0 5.099860 -0.831930 2.291295 46 1 0 3.122122 -0.240988 -1.459996 47 1 0 7.239453 -0.212649 1.273233 48 1 0 5.280811 0.377860 -2.498805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436102 0.000000 3 F 8.727769 4.673697 0.000000 4 O 4.516432 4.239993 6.279853 0.000000 5 N 4.943082 3.374913 6.038221 2.974454 0.000000 6 N 2.557372 5.337483 8.666187 3.072792 4.859936 7 N 5.852619 4.492464 6.281027 2.839695 1.350370 8 N 7.011563 4.517490 5.875132 4.797794 2.183412 9 N 9.328210 12.822846 15.678970 9.467276 11.216901 10 C 3.786565 2.865376 5.650382 1.406656 2.456328 11 C 2.829304 3.116201 6.345924 2.384863 3.809451 12 C 3.544725 2.885511 6.360186 2.398366 1.445321 13 C 4.971706 2.361526 4.124066 2.411475 2.822603 14 C 3.953671 4.134476 6.357250 2.808551 4.993219 15 C 1.742741 4.157576 7.807011 2.975344 4.291932 16 C 5.212905 1.351823 3.580658 3.719987 3.284680 17 C 6.198293 3.606086 3.605151 2.741818 3.621671 18 C 2.533181 6.253207 9.921693 4.307325 5.666558 19 C 6.524412 2.334161 2.340052 4.850488 4.316158 20 C 7.353863 4.101233 2.350001 4.127326 4.580665 21 C 5.789446 3.405759 5.777459 4.211654 1.338724 22 C 1.710478 5.999685 10.108483 5.026561 5.794029 23 C 7.465390 3.583520 1.340419 4.976827 4.845366 24 C 3.971191 7.626785 11.064844 5.105559 6.666246 25 C 6.973453 5.001999 6.153002 4.055425 2.084186 26 C 4.693286 8.709173 12.367343 6.456495 7.762342 27 C 4.961549 8.053030 10.991128 4.849991 6.813417 28 C 6.064106 9.980639 13.459735 7.382556 8.810603 29 C 6.276029 9.411606 12.201427 6.021446 7.984135 30 C 6.748114 10.300455 13.388293 7.199161 8.913421 31 C 8.171068 11.688344 14.639374 8.427338 10.167091 32 H 2.788058 2.388708 6.064558 3.296536 4.033334 33 H 3.234734 3.872519 7.396112 2.525420 2.072829 34 H 3.190269 2.297777 6.426400 3.339935 2.055210 35 H 4.386612 4.968790 6.906717 2.511166 5.181281 36 H 4.820291 3.951557 5.423554 3.095341 5.111254 37 H 3.909009 4.661087 7.042246 3.832084 5.900449 38 H 5.129674 4.528134 6.301995 0.971668 2.521227 39 H 6.391052 4.478916 4.486533 2.329510 3.888755 40 H 6.943024 2.573787 2.603196 5.817791 4.985059 41 H 8.301032 5.180571 2.589136 4.749502 5.404074 42 H 5.653857 2.999074 5.846146 4.863997 2.124080 43 H 2.443072 6.803646 11.065892 6.054895 6.587893 44 H 7.926118 5.994951 6.561261 4.653784 3.121815 45 H 4.422834 8.677533 12.609664 6.937320 7.955860 46 H 4.889490 7.437800 10.068197 3.949415 6.192313 47 H 6.761749 10.833315 14.451305 8.410384 9.694444 48 H 7.096217 9.889390 12.313279 6.196543 8.328351 6 7 8 9 10 6 N 0.000000 7 N 5.203276 0.000000 8 N 7.029118 2.251241 0.000000 9 N 7.588733 10.917906 13.006695 0.000000 10 C 3.205684 2.954988 4.401248 10.339982 0.000000 11 C 2.479847 4.451952 5.824335 10.009141 1.553194 12 C 3.580631 2.420889 3.593882 10.430420 1.543539 13 C 4.635360 3.280065 4.145705 11.754732 1.526328 14 C 2.981240 5.376312 6.879472 10.013298 2.538973 15 C 1.295394 4.924393 6.457290 8.844750 2.525980 16 C 5.505090 4.075288 4.246907 12.873172 2.557702 17 C 5.432728 3.593903 4.511838 12.105123 2.540439 18 C 1.375561 6.064616 7.818764 6.844840 4.389389 19 C 6.826643 4.960286 4.705268 14.155195 3.845935 20 C 6.767899 4.560871 4.946574 13.448697 3.829690 21 C 6.085001 2.197318 1.321175 12.478881 3.520521 22 C 2.309429 6.453210 7.906309 7.752244 4.739471 23 C 7.344442 5.137727 5.016672 14.390181 4.309967 24 C 2.447810 6.836432 8.751070 5.378630 5.504346 25 C 6.509095 1.320291 1.352002 12.067406 4.057084 26 C 3.732907 7.983682 9.807014 4.819804 6.778711 27 C 2.820417 6.721406 8.817983 4.821055 5.583177 28 C 4.863705 8.878708 10.790442 3.501393 7.881105 29 C 4.201526 7.758589 9.896788 3.502370 6.875447 30 C 5.054930 8.781462 10.835421 2.586329 7.927108 31 C 6.447421 9.933268 12.012615 1.159516 9.246307 32 H 3.318597 4.916875 5.905820 10.904425 2.133082 33 H 3.020354 2.716934 4.196675 9.463770 2.150706 34 H 3.983196 3.295638 3.910346 11.036570 2.194121 35 H 2.728664 5.316349 7.082339 9.208750 2.808975 36 H 4.013917 5.451174 6.762840 10.960832 2.750520 37 H 3.219706 6.383222 7.829748 10.054065 3.485109 38 H 3.787958 2.021019 4.121810 9.707533 1.927350 39 H 5.189939 3.541402 4.884100 11.384911 2.708458 40 H 7.568832 5.764876 5.189407 15.007424 4.704147 41 H 7.497287 5.166525 5.583410 13.835318 4.699360 42 H 6.390293 3.221883 2.148450 13.038730 3.916629 43 H 3.348713 7.280923 8.629371 7.722488 5.746602 44 H 7.238364 2.096609 2.144265 12.312882 4.890533 45 H 4.092329 8.337590 9.997556 5.619964 7.055800 46 H 2.439584 6.015638 8.170807 5.638069 4.818356 47 H 5.826711 9.804452 11.649294 3.482652 8.851211 48 H 4.828597 7.942068 10.144435 3.484402 7.213877 11 12 13 14 15 11 C 0.000000 12 C 2.538277 0.000000 13 C 2.516249 2.523968 0.000000 14 C 1.526054 3.890958 3.052325 0.000000 15 C 1.500203 2.877988 3.848581 2.482504 0.000000 16 C 3.165375 3.065197 1.390185 3.834778 4.484537 17 C 3.539795 3.647418 1.391971 3.573916 4.871767 18 C 3.659798 4.403497 5.860709 4.259292 2.213642 19 C 4.436733 4.368433 2.443187 4.846491 5.817223 20 C 4.714083 4.802190 2.431647 4.633596 6.127175 21 C 4.793273 2.522947 3.431448 5.993342 5.378639 22 C 3.902141 4.476492 6.138327 4.769951 2.429378 23 C 5.050635 5.064809 2.783655 5.154302 6.498045 24 C 4.919241 5.546079 6.991999 5.289947 3.573636 25 C 5.581246 3.464382 3.996846 6.490091 6.157246 26 C 6.146760 6.657527 8.279645 6.574324 4.715216 27 C 5.193126 5.839858 7.007119 5.302207 4.108508 28 C 7.333276 7.799537 9.379610 7.634107 5.959215 29 C 6.551244 7.111963 8.272915 6.565159 5.490127 30 C 7.511090 8.002324 9.380973 7.634033 6.287135 31 C 8.882708 9.331099 10.677935 8.932051 7.695593 32 H 1.090453 2.801266 2.634163 2.152360 2.108781 33 H 2.846221 1.088504 3.443766 4.170083 2.625604 34 H 2.716602 1.085557 2.891920 4.193876 3.019626 35 H 2.153119 4.162092 3.514076 1.086951 2.720752 36 H 2.163870 4.221526 2.676486 1.088754 3.432632 37 H 2.157749 4.687688 3.993320 1.088467 2.727420 38 H 3.217877 2.428192 2.676791 3.757271 3.735369 39 H 3.720304 3.895681 2.125142 3.563836 4.885958 40 H 5.153194 5.039736 3.415792 5.636266 6.467022 41 H 5.589688 5.714741 3.413833 5.325496 6.975657 42 H 4.946052 2.859243 3.758993 6.230540 5.520293 43 H 4.933686 5.331234 7.131462 5.815421 3.485348 44 H 6.435177 4.444125 4.778210 7.210305 7.010783 45 H 6.332415 6.801014 8.542561 6.896425 4.841831 46 H 4.539476 5.268892 6.168197 4.524970 3.701345 47 H 8.270464 8.685865 10.358414 8.613416 6.852655 48 H 7.011588 7.567056 8.524787 6.877930 6.119126 16 17 18 19 20 16 C 0.000000 17 C 2.366330 0.000000 18 C 6.619599 6.742154 0.000000 19 C 1.380383 2.780338 7.973959 0.000000 20 C 2.749556 1.388318 8.080411 2.420951 0.000000 21 C 3.412639 4.178091 6.839585 4.138631 4.799296 22 C 6.634234 7.218839 1.368623 7.988627 8.493448 23 C 2.357763 2.379707 8.595170 1.383246 1.381935 24 C 7.887401 7.711702 1.466436 9.230562 9.080352 25 C 4.526997 4.129584 7.347870 5.119318 4.759350 26 C 9.095186 9.063835 2.502857 10.455319 10.431088 27 C 8.083119 7.488332 2.473916 9.370810 8.853601 28 C 10.285632 10.050976 3.768437 11.635664 11.428091 29 C 9.398860 8.650215 3.750125 10.667595 10.002067 30 C 10.426428 9.870496 4.258536 11.736793 11.238278 31 C 11.768549 11.083896 5.685329 13.062670 12.439293 32 H 2.763131 3.834457 4.305093 3.982515 4.801259 33 H 4.117645 4.452513 3.633229 5.439588 5.702944 34 H 2.946600 4.198392 4.657873 4.232196 5.199847 35 H 4.553178 3.780654 4.045439 5.568266 4.938348 36 H 3.375269 2.938635 5.318545 4.150710 3.787873 37 H 4.556594 4.570377 4.300807 5.510777 5.518896 38 H 3.949862 2.840985 4.892923 4.994863 4.149706 39 H 3.343476 1.079631 6.515307 3.859926 2.142451 40 H 2.146510 3.859147 8.639352 1.078861 3.402853 41 H 3.829002 2.159494 8.836006 3.391488 1.079560 42 H 3.356407 4.693126 7.070808 4.019059 5.207475 43 H 7.546788 8.250109 2.210293 8.893082 9.513357 44 H 5.394260 4.641996 8.084915 5.857922 5.152996 45 H 9.216439 9.454521 2.732787 10.583195 10.799610 46 H 7.322951 6.534180 2.659354 8.562793 7.884862 47 H 11.213509 11.076473 4.640991 12.574055 12.453684 48 H 9.736763 8.732824 4.614744 10.947189 10.046665 21 22 23 24 25 21 C 0.000000 22 C 6.798664 0.000000 23 C 4.758411 8.803108 0.000000 24 C 7.897779 2.531984 9.735999 0.000000 25 C 2.087355 7.658905 5.198075 8.120916 0.000000 26 C 8.932716 3.019614 11.035614 1.398986 9.230654 27 C 8.119339 3.763582 9.682539 1.398601 8.002972 28 C 10.011821 4.398867 12.129938 2.417385 10.106954 29 C 9.290939 4.942823 10.907718 2.418079 8.994978 30 C 10.178248 5.202281 12.076407 2.792302 10.003276 31 C 11.432092 6.605694 13.340049 4.219116 11.114608 32 H 4.767784 4.221359 4.832767 5.677007 5.908455 33 H 3.238276 3.781557 6.087197 4.663967 3.881589 34 H 2.641340 4.413641 5.184440 5.943358 4.126567 35 H 6.314906 4.847002 5.697838 4.826405 6.492078 36 H 5.970190 5.788891 4.294310 6.344280 6.422835 37 H 6.863256 4.692844 5.909120 5.329963 7.508846 38 H 3.743093 5.588361 5.039462 5.595094 3.219531 39 H 4.663299 7.182233 3.362812 7.314345 4.205803 40 H 4.592030 8.506660 2.156394 9.959726 5.819161 41 H 5.628937 9.354598 2.136958 9.736767 5.264854 42 H 1.077153 6.828791 4.894247 8.241995 3.143683 43 H 7.513584 1.076290 9.770682 2.938100 8.441335 44 H 3.128269 8.505332 5.722550 8.729775 1.077088 45 H 9.038390 2.722258 11.283386 2.156270 9.555694 46 H 7.523717 4.024679 8.777107 2.139321 7.302039 47 H 10.854250 5.057523 13.118601 3.396935 11.008341 48 H 9.650240 5.880767 11.054273 3.397935 9.138332 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381158 2.782199 0.000000 29 C 2.782883 1.382062 2.421535 0.000000 30 C 2.404909 2.404346 1.398942 1.397752 0.000000 31 C 3.708991 3.709079 2.447200 2.446684 1.426814 32 H 6.797076 6.118599 8.058319 7.492765 8.366570 33 H 5.721115 4.998006 6.827137 6.231859 7.051554 34 H 6.944957 6.446446 8.179510 7.759764 8.543427 35 H 6.171007 4.585424 7.097610 5.765357 6.927720 36 H 7.647204 6.276849 8.689086 7.505326 8.630840 37 H 6.504426 5.475130 7.580475 6.713802 7.675359 38 H 6.900709 5.282346 7.763601 6.361663 7.532312 39 H 8.694901 6.913069 9.574092 7.982712 9.261295 40 H 11.127811 10.205653 12.356689 11.529821 12.545302 41 H 11.112465 9.377258 12.034500 10.445560 11.735030 42 H 9.210929 8.619461 10.369154 9.846127 10.662428 43 H 2.911615 4.305817 4.243718 5.304003 5.281699 44 H 9.843135 8.470931 10.617998 9.354572 10.397213 45 H 1.080688 3.393804 2.125803 3.863498 3.379086 46 H 3.383087 1.079702 3.861809 2.141280 3.387328 47 H 2.140249 3.862418 1.080234 3.399647 2.151983 48 H 3.863231 2.141742 3.399766 1.080361 2.150713 31 32 33 34 35 31 C 0.000000 32 H 9.763314 0.000000 33 H 8.369262 3.316265 0.000000 34 H 9.912782 2.560484 1.772924 0.000000 35 H 8.163206 3.051133 4.248447 4.687741 0.000000 36 H 9.900121 2.502205 4.720259 4.511100 1.770721 37 H 8.973167 2.477961 4.895169 4.822236 1.768317 38 H 8.704085 4.022299 2.546240 3.482394 3.455078 39 H 10.406423 4.282437 4.487356 4.650014 3.448944 40 H 13.897721 4.517091 6.118073 4.699639 6.450671 41 H 12.871270 5.770785 6.550276 6.201010 5.485604 42 H 11.962409 4.687624 3.630064 2.539882 6.708203 43 H 6.614870 5.154993 4.594834 5.172556 5.905588 44 H 11.420922 6.842607 4.769129 5.174642 7.100339 45 H 4.570891 6.831070 5.890626 6.924265 6.651362 46 H 4.584974 5.547266 4.542531 5.976241 3.706750 47 H 2.667818 8.935302 7.696490 8.999474 8.121527 48 H 2.667022 8.016145 6.741204 8.313865 5.966801 36 37 38 39 40 36 H 0.000000 37 H 1.767763 0.000000 38 H 3.937595 4.793506 0.000000 39 H 3.067034 4.612486 2.378953 0.000000 40 H 4.970744 6.177654 5.966915 4.938709 0.000000 41 H 4.439837 6.204770 4.703862 2.493168 4.286065 42 H 6.205460 6.989694 4.556494 5.334698 4.237061 43 H 6.831098 5.667014 6.562087 8.233060 9.345627 44 H 7.100068 8.262980 3.736357 4.560656 6.586561 45 H 7.976752 6.745520 7.399157 9.197109 11.168649 46 H 5.426890 4.834237 4.409588 5.904485 9.447674 47 H 9.680793 8.504836 8.777774 10.625448 13.258552 48 H 7.730420 7.099133 6.476387 7.961426 11.865245 41 42 43 44 45 41 H 0.000000 42 H 6.123454 0.000000 43 H 10.393227 7.474484 0.000000 44 H 5.457615 4.156377 9.291359 0.000000 45 H 11.554107 9.196744 2.251600 10.245964 0.000000 46 H 8.362041 8.084913 4.773000 7.741735 4.281687 47 H 13.081733 11.166273 4.692794 11.527755 2.449044 48 H 10.384142 10.291806 6.321448 9.388008 4.943824 46 47 48 46 H 0.000000 47 H 4.942039 0.000000 48 H 2.474274 4.291067 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898995 0.0620970 0.0603256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6663332531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6265108665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000386 -0.000822 -0.000728 Rot= 1.000000 0.000175 -0.000018 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 3.55D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1331 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3327 2784. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914538 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072218 -0.000037319 0.000218663 2 9 -0.000032679 0.000036392 0.000090176 3 9 0.000116596 0.000014725 0.000026542 4 8 -0.000038937 -0.000077143 0.000069374 5 7 0.000069306 -0.000160301 -0.000129520 6 7 -0.000174257 0.000001437 -0.000009008 7 7 0.000075183 -0.000046943 0.000071425 8 7 -0.000097119 0.000024079 0.000100986 9 7 0.000061964 0.000032422 -0.000110944 10 6 0.000041181 0.000230533 -0.000090843 11 6 0.000015096 -0.000169276 0.000042813 12 6 -0.000007479 0.000043643 0.000000300 13 6 -0.000010840 -0.000055671 0.000225289 14 6 -0.000005383 -0.000008735 -0.000012252 15 6 0.000024890 0.000075898 -0.000221426 16 6 -0.000023340 0.000004275 -0.000175190 17 6 -0.000152055 -0.000001430 -0.000193388 18 6 0.000081605 -0.000036437 0.000075612 19 6 0.000092512 0.000003438 0.000070373 20 6 0.000155833 0.000040101 0.000003892 21 6 -0.000111687 0.000219420 -0.000015990 22 6 -0.000041937 0.000020756 -0.000096348 23 6 -0.000217705 -0.000039704 -0.000022091 24 6 -0.000012625 -0.000005824 0.000058460 25 6 0.000026626 -0.000078771 0.000034529 26 6 0.000002313 0.000001242 0.000067393 27 6 0.000033612 0.000002704 -0.000134999 28 6 0.000084677 -0.000007361 0.000071927 29 6 -0.000074449 0.000007826 -0.000045703 30 6 -0.000017896 0.000027488 -0.000135559 31 6 -0.000095297 -0.000047565 0.000232190 32 1 -0.000003729 0.000052827 -0.000051296 33 1 -0.000015819 0.000011349 0.000014401 34 1 0.000057935 -0.000001790 -0.000035968 35 1 0.000028018 0.000004676 -0.000037580 36 1 0.000046928 0.000002752 0.000024255 37 1 0.000001961 0.000016369 -0.000006437 38 1 -0.000008320 -0.000033586 0.000035418 39 1 0.000004058 0.000018300 0.000024566 40 1 -0.000016285 -0.000005570 0.000007237 41 1 -0.000009291 -0.000003937 -0.000017612 42 1 0.000036749 -0.000062475 -0.000036446 43 1 0.000007981 -0.000031423 0.000011318 44 1 0.000000039 -0.000016800 0.000018428 45 1 0.000012197 0.000025210 -0.000027340 46 1 0.000043203 0.000014999 0.000007578 47 1 -0.000011395 -0.000003747 0.000009751 48 1 -0.000014154 -0.000001056 -0.000006958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232190 RMS 0.000077509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191584 RMS 0.000041909 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= -2.26D-06 DEPred=-2.19D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.4853D-01 8.2292D-02 Trust test= 1.03D+00 RLast= 2.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00363 0.00425 0.00719 0.00844 Eigenvalues --- 0.01009 0.01207 0.01323 0.01549 0.01713 Eigenvalues --- 0.01731 0.01770 0.01799 0.01841 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 --- 0.02330 0.02356 0.02443 0.02524 0.02581 Eigenvalues --- 0.02614 0.03052 0.03844 0.03990 0.04848 Eigenvalues --- 0.05346 0.05531 0.05672 0.05746 0.05830 Eigenvalues --- 0.06038 0.06671 0.07775 0.09218 0.12691 Eigenvalues --- 0.15277 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16030 0.16104 0.16292 0.16843 Eigenvalues --- 0.17538 0.18553 0.19136 0.22015 0.22351 Eigenvalues --- 0.22394 0.22592 0.23268 0.23644 0.24069 Eigenvalues --- 0.24252 0.24364 0.24701 0.24920 0.24986 Eigenvalues --- 0.24999 0.25012 0.25037 0.25472 0.25957 Eigenvalues --- 0.27358 0.28219 0.29001 0.29674 0.29976 Eigenvalues --- 0.31623 0.32410 0.33018 0.33526 0.34888 Eigenvalues --- 0.34972 0.34974 0.35030 0.35326 0.35541 Eigenvalues --- 0.35850 0.35930 0.35942 0.36000 0.36046 Eigenvalues --- 0.36088 0.36152 0.36205 0.36344 0.36478 Eigenvalues --- 0.36514 0.40109 0.41432 0.42132 0.42886 Eigenvalues --- 0.43469 0.43988 0.45866 0.46456 0.46537 Eigenvalues --- 0.47314 0.47702 0.47960 0.48041 0.48386 Eigenvalues --- 0.48776 0.48858 0.49215 0.49834 0.52645 Eigenvalues --- 0.53364 0.54023 0.55532 0.57150 0.61209 Eigenvalues --- 0.64112 0.65626 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.17091764D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54997 1.08066 -0.18108 -0.39371 0.01395 RFO-DIIS coefs: -0.03223 0.02059 -0.05816 Iteration 1 RMS(Cart)= 0.00831662 RMS(Int)= 0.00001648 Iteration 2 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29330 0.00019 -0.00032 0.00052 0.00020 3.29350 R2 3.23233 -0.00003 0.00028 -0.00024 0.00004 3.23238 R3 2.55458 0.00007 -0.00002 0.00000 -0.00002 2.55456 R4 2.53302 -0.00012 -0.00003 -0.00005 -0.00009 2.53294 R5 2.65819 -0.00014 0.00032 -0.00041 -0.00009 2.65811 R6 1.83619 -0.00004 0.00015 -0.00015 0.00000 1.83619 R7 2.55183 -0.00013 0.00042 -0.00048 -0.00007 2.55176 R8 2.73126 -0.00009 0.00031 -0.00039 -0.00008 2.73119 R9 2.52982 0.00012 -0.00022 0.00029 0.00006 2.52988 R10 2.44794 -0.00008 -0.00010 0.00002 -0.00008 2.44786 R11 2.59943 0.00010 -0.00022 0.00025 0.00003 2.59947 R12 2.49499 0.00003 -0.00005 0.00005 0.00000 2.49499 R13 2.49666 -0.00007 0.00012 -0.00019 -0.00007 2.49659 R14 2.55491 0.00006 -0.00022 0.00022 0.00000 2.55491 R15 2.19117 0.00011 -0.00014 0.00014 0.00000 2.19117 R16 2.93511 0.00009 0.00014 0.00004 0.00018 2.93530 R17 2.91687 -0.00004 0.00031 -0.00041 -0.00009 2.91677 R18 2.88434 0.00008 -0.00030 0.00049 0.00019 2.88453 R19 2.88382 0.00001 0.00004 0.00004 0.00009 2.88391 R20 2.83497 -0.00002 0.00015 -0.00011 0.00004 2.83502 R21 2.06066 -0.00005 0.00017 -0.00019 -0.00001 2.06064 R22 2.05697 -0.00001 0.00005 -0.00004 0.00001 2.05698 R23 2.05140 -0.00005 0.00007 -0.00013 -0.00006 2.05134 R24 2.62707 -0.00003 0.00014 -0.00010 0.00004 2.62711 R25 2.63044 0.00016 -0.00046 0.00051 0.00005 2.63050 R26 2.05404 0.00004 -0.00021 0.00019 -0.00003 2.05401 R27 2.05745 -0.00005 0.00014 -0.00021 -0.00007 2.05737 R28 2.05690 -0.00001 0.00005 -0.00008 -0.00003 2.05687 R29 2.60855 -0.00004 0.00006 -0.00012 -0.00006 2.60849 R30 2.62354 -0.00009 0.00015 -0.00014 0.00000 2.62354 R31 2.04021 -0.00001 0.00009 -0.00011 -0.00002 2.04019 R32 2.58632 -0.00004 0.00006 -0.00008 -0.00001 2.58631 R33 2.77116 0.00001 0.00005 0.00007 0.00011 2.77127 R34 2.61396 0.00004 -0.00001 0.00011 0.00010 2.61406 R35 2.03875 0.00002 -0.00005 0.00007 0.00002 2.03878 R36 2.61148 0.00007 -0.00019 0.00018 -0.00002 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 -0.00006 0.00007 0.00001 2.03391 R40 2.64370 0.00004 -0.00013 0.00018 0.00005 2.64375 R41 2.64297 0.00011 -0.00028 0.00044 0.00016 2.64313 R42 2.03540 -0.00002 0.00012 -0.00013 -0.00001 2.03539 R43 2.61001 -0.00001 -0.00003 -0.00006 -0.00009 2.60992 R44 2.04220 -0.00003 0.00014 -0.00014 -0.00000 2.04220 R45 2.61172 -0.00006 0.00013 -0.00021 -0.00008 2.61164 R46 2.04034 -0.00004 0.00010 -0.00018 -0.00008 2.04026 R47 2.64362 0.00007 -0.00019 0.00030 0.00011 2.64372 R48 2.04135 -0.00000 0.00003 -0.00001 0.00002 2.04137 R49 2.64137 0.00005 -0.00019 0.00019 -0.00000 2.64137 R50 2.04159 0.00000 0.00002 0.00002 0.00004 2.04163 R51 2.69629 -0.00009 0.00027 -0.00035 -0.00008 2.69621 A1 1.56056 -0.00004 0.00018 -0.00019 -0.00001 1.56055 A2 1.86468 -0.00006 0.00110 -0.00132 -0.00022 1.86446 A3 2.09337 -0.00002 0.00051 -0.00048 0.00003 2.09340 A4 1.91279 -0.00000 -0.00030 0.00038 0.00008 1.91287 A5 2.26781 0.00003 -0.00017 0.00018 0.00001 2.26782 A6 1.95325 -0.00001 0.00032 -0.00022 0.00010 1.95335 A7 1.79051 -0.00004 0.00092 -0.00099 -0.00007 1.79044 A8 1.79195 -0.00012 0.00123 -0.00120 0.00003 1.79198 A9 1.87204 -0.00004 0.00031 -0.00058 -0.00027 1.87177 A10 1.89686 0.00004 0.00057 -0.00056 0.00000 1.89687 A11 1.92935 -0.00000 -0.00055 0.00090 0.00035 1.92970 A12 1.92164 -0.00002 0.00025 -0.00002 0.00023 1.92186 A13 1.91264 0.00004 -0.00003 0.00014 0.00011 1.91275 A14 1.93042 -0.00001 -0.00051 0.00010 -0.00041 1.93001 A15 1.93874 0.00005 -0.00031 0.00015 -0.00016 1.93857 A16 1.94825 -0.00002 0.00027 -0.00038 -0.00011 1.94815 A17 1.85461 -0.00003 0.00064 -0.00046 0.00018 1.85479 A18 1.92390 -0.00004 0.00043 -0.00045 -0.00002 1.92387 A19 1.91233 0.00002 -0.00048 0.00044 -0.00004 1.91229 A20 1.88374 0.00003 -0.00058 0.00075 0.00017 1.88391 A21 1.92847 -0.00001 0.00077 -0.00092 -0.00015 1.92832 A22 1.90188 -0.00000 0.00019 -0.00016 0.00003 1.90191 A23 1.88054 0.00002 -0.00047 0.00039 -0.00008 1.88046 A24 1.89116 0.00003 0.00001 0.00050 0.00051 1.89166 A25 1.95407 -0.00002 -0.00051 0.00023 -0.00028 1.95379 A26 1.90715 -0.00002 0.00004 -0.00005 -0.00002 1.90713 A27 2.13785 0.00009 0.00018 -0.00020 -0.00002 2.13783 A28 2.11132 -0.00005 -0.00040 0.00042 0.00002 2.11134 A29 2.03401 -0.00004 0.00022 -0.00021 0.00000 2.03402 A30 1.91697 0.00002 -0.00042 0.00053 0.00012 1.91708 A31 1.92999 -0.00000 0.00003 -0.00010 -0.00007 1.92992 A32 1.92180 -0.00001 0.00017 -0.00022 -0.00005 1.92175 A33 1.90153 -0.00000 0.00012 -0.00005 0.00007 1.90160 A34 1.89810 -0.00001 0.00003 -0.00010 -0.00006 1.89804 A35 1.89492 0.00000 0.00008 -0.00008 0.00000 1.89492 A36 1.98689 -0.00000 -0.00021 0.00013 -0.00008 1.98681 A37 2.11723 0.00004 0.00001 0.00019 0.00020 2.11743 A38 2.17904 -0.00004 0.00021 -0.00032 -0.00012 2.17893 A39 2.07529 0.00004 0.00021 -0.00009 0.00011 2.07541 A40 2.04839 -0.00007 0.00009 -0.00013 -0.00004 2.04835 A41 2.15948 0.00003 -0.00029 0.00022 -0.00007 2.15940 A42 2.12923 0.00001 -0.00002 0.00006 0.00005 2.12928 A43 2.06024 -0.00003 -0.00012 0.00008 -0.00004 2.06020 A44 2.09370 0.00001 0.00013 -0.00014 -0.00001 2.09369 A45 2.00037 -0.00001 -0.00005 0.00002 -0.00004 2.00033 A46 2.07504 0.00006 -0.00027 0.00043 0.00015 2.07519 A47 2.20777 -0.00006 0.00033 -0.00044 -0.00011 2.20766 A48 2.04395 0.00002 0.00013 -0.00003 0.00010 2.04404 A49 2.11344 -0.00000 -0.00001 0.00001 -0.00000 2.11344 A50 2.12579 -0.00002 -0.00012 0.00003 -0.00010 2.12569 A51 2.06671 0.00000 -0.00000 -0.00003 -0.00003 2.06668 A52 2.12227 0.00000 0.00006 -0.00004 0.00002 2.12229 A53 2.09421 -0.00001 -0.00006 0.00007 0.00000 2.09421 A54 1.92581 0.00007 -0.00053 0.00046 -0.00007 1.92574 A55 2.14202 -0.00010 0.00061 -0.00049 0.00012 2.14214 A56 2.21533 0.00003 -0.00008 0.00003 -0.00005 2.21528 A57 1.92368 0.00005 -0.00024 0.00026 0.00003 1.92371 A58 2.10809 -0.00004 0.00020 -0.00024 -0.00005 2.10804 A59 2.25141 -0.00002 0.00004 -0.00001 0.00003 2.25143 A60 2.06709 0.00002 -0.00004 0.00003 -0.00001 2.06708 A61 2.08311 0.00001 0.00007 -0.00002 0.00006 2.08316 A62 2.13299 -0.00003 -0.00003 -0.00001 -0.00004 2.13295 A63 2.12426 -0.00006 0.00038 -0.00049 -0.00011 2.12414 A64 2.08395 0.00004 -0.00023 0.00036 0.00013 2.08408 A65 2.07498 0.00001 -0.00015 0.00014 -0.00002 2.07496 A66 2.00349 0.00009 -0.00131 0.00134 0.00003 2.00353 A67 2.12323 -0.00005 0.00065 -0.00073 -0.00008 2.12314 A68 2.15645 -0.00004 0.00066 -0.00061 0.00005 2.15651 A69 2.10843 -0.00001 0.00009 -0.00009 0.00000 2.10843 A70 2.09921 0.00002 -0.00008 0.00017 0.00009 2.09930 A71 2.07553 -0.00001 -0.00001 -0.00008 -0.00009 2.07543 A72 2.10878 0.00000 -0.00008 0.00008 0.00001 2.10879 A73 2.07341 0.00002 -0.00023 0.00031 0.00008 2.07349 A74 2.10099 -0.00002 0.00031 -0.00039 -0.00008 2.10091 A75 2.09045 -0.00003 0.00024 -0.00025 -0.00001 2.09044 A76 2.09990 -0.00000 0.00015 -0.00018 -0.00003 2.09986 A77 2.09283 0.00003 -0.00038 0.00043 0.00004 2.09287 A78 2.09000 -0.00003 0.00036 -0.00038 -0.00002 2.08999 A79 2.10085 0.00000 0.00000 -0.00004 -0.00003 2.10081 A80 2.09233 0.00003 -0.00036 0.00042 0.00005 2.09238 A81 2.09372 0.00006 -0.00046 0.00049 0.00004 2.09375 A82 2.09437 -0.00008 0.00023 -0.00030 -0.00007 2.09430 A83 2.09509 0.00002 0.00022 -0.00019 0.00003 2.09513 A84 3.14004 0.00016 0.00055 0.00225 0.00280 3.14284 A85 3.14168 0.00002 0.00047 -0.00042 0.00006 3.14173 D1 0.00546 0.00001 0.00051 -0.00039 0.00013 0.00558 D2 -3.13068 -0.00000 0.00120 -0.00123 -0.00003 -3.13071 D3 -0.00493 -0.00001 0.00006 -0.00020 -0.00014 -0.00507 D4 3.13445 0.00001 -0.00022 0.00082 0.00060 3.13505 D5 -2.88960 0.00002 -0.00157 0.00095 -0.00062 -2.89022 D6 -0.81248 -0.00001 -0.00080 0.00029 -0.00050 -0.81298 D7 1.30921 -0.00000 -0.00141 0.00062 -0.00079 1.30842 D8 3.02506 0.00001 -0.00020 0.00100 0.00080 3.02587 D9 0.01489 -0.00001 -0.00047 0.00040 -0.00007 0.01482 D10 -1.00927 -0.00004 0.00199 -0.00091 0.00109 -1.00818 D11 1.06671 -0.00001 0.00258 -0.00095 0.00163 1.06834 D12 3.13412 -0.00002 0.00246 -0.00088 0.00158 3.13570 D13 1.97062 -0.00002 0.00233 -0.00016 0.00217 1.97279 D14 -2.23659 0.00001 0.00293 -0.00021 0.00272 -2.23387 D15 -0.16918 0.00000 0.00280 -0.00014 0.00266 -0.16652 D16 -0.02125 0.00001 0.00040 -0.00029 0.00011 -0.02113 D17 3.12782 -0.00001 0.00047 -0.00028 0.00019 3.12801 D18 -3.01420 -0.00001 0.00003 -0.00090 -0.00088 -3.01508 D19 0.13487 -0.00003 0.00010 -0.00090 -0.00080 0.13407 D20 -0.00432 -0.00000 -0.00093 0.00086 -0.00008 -0.00439 D21 3.13160 0.00001 -0.00166 0.00174 0.00008 3.13168 D22 0.00037 -0.00000 0.00100 -0.00103 -0.00003 0.00034 D23 -3.13767 0.00000 0.00008 -0.00059 -0.00051 -3.13819 D24 -0.00414 0.00001 0.00042 -0.00041 0.00001 -0.00413 D25 3.13224 0.00001 -0.00012 0.00026 0.00014 3.13238 D26 0.01728 -0.00000 -0.00011 0.00001 -0.00010 0.01718 D27 -3.13218 0.00002 -0.00018 -0.00000 -0.00018 -3.13237 D28 -0.00804 -0.00001 -0.00021 0.00026 0.00006 -0.00798 D29 3.13888 -0.00000 0.00035 -0.00042 -0.00008 3.13880 D30 -0.92845 0.00004 -0.00122 -0.00033 -0.00155 -0.93000 D31 1.22652 0.00000 -0.00070 -0.00107 -0.00177 1.22475 D32 -3.00717 0.00001 -0.00086 -0.00065 -0.00151 -3.00869 D33 -2.98955 0.00003 -0.00221 0.00070 -0.00152 -2.99106 D34 -0.83457 -0.00001 -0.00169 -0.00005 -0.00174 -0.83631 D35 1.21492 0.00000 -0.00185 0.00037 -0.00149 1.21343 D36 1.16661 0.00004 -0.00172 0.00050 -0.00122 1.16539 D37 -2.96160 -0.00000 -0.00119 -0.00025 -0.00145 -2.96304 D38 -0.91211 0.00001 -0.00136 0.00017 -0.00119 -0.91330 D39 1.28656 0.00003 -0.00046 0.00100 0.00054 1.28710 D40 -0.79592 0.00002 -0.00115 0.00143 0.00028 -0.79563 D41 -2.90041 0.00003 -0.00088 0.00103 0.00015 -2.90027 D42 -2.95090 -0.00001 0.00039 -0.00004 0.00034 -2.95056 D43 1.24981 -0.00002 -0.00030 0.00039 0.00009 1.24990 D44 -0.85469 -0.00000 -0.00003 -0.00002 -0.00005 -0.85474 D45 -0.83446 0.00002 0.00018 0.00018 0.00036 -0.83411 D46 -2.91694 0.00001 -0.00051 0.00062 0.00010 -2.91684 D47 1.26175 0.00002 -0.00024 0.00021 -0.00003 1.26171 D48 -3.04173 0.00002 -0.00127 0.00100 -0.00026 -3.04200 D49 0.09872 0.00001 -0.00167 0.00109 -0.00058 0.09814 D50 1.18176 0.00004 -0.00130 0.00109 -0.00021 1.18155 D51 -1.96097 0.00003 -0.00170 0.00118 -0.00053 -1.96150 D52 -0.94000 0.00005 -0.00126 0.00096 -0.00030 -0.94029 D53 2.20046 0.00005 -0.00166 0.00105 -0.00061 2.19984 D54 1.12599 -0.00001 -0.00032 -0.00015 -0.00047 1.12552 D55 -0.97325 -0.00002 -0.00021 -0.00037 -0.00058 -0.97383 D56 -3.06738 -0.00001 -0.00044 -0.00007 -0.00051 -3.06788 D57 -1.04287 0.00002 -0.00076 0.00056 -0.00020 -1.04307 D58 3.14108 0.00001 -0.00065 0.00034 -0.00031 3.14077 D59 1.04695 0.00001 -0.00088 0.00064 -0.00024 1.04672 D60 -3.11343 -0.00000 -0.00002 -0.00035 -0.00037 -3.11380 D61 1.07052 -0.00001 0.00009 -0.00058 -0.00048 1.07004 D62 -1.02361 -0.00001 -0.00013 -0.00028 -0.00041 -1.02402 D63 1.84550 -0.00001 -0.00727 0.00168 -0.00560 1.83990 D64 -1.29002 -0.00002 -0.00650 0.00073 -0.00577 -1.29578 D65 -2.27433 0.00001 -0.00717 0.00128 -0.00590 -2.28023 D66 0.87334 -0.00000 -0.00640 0.00033 -0.00607 0.86727 D67 -0.18635 0.00002 -0.00786 0.00200 -0.00586 -0.19221 D68 2.96132 0.00001 -0.00708 0.00106 -0.00603 2.95529 D69 0.00436 0.00004 -0.00083 0.00069 -0.00014 0.00422 D70 3.13784 0.00000 -0.00029 0.00003 -0.00026 3.13758 D71 -3.13614 0.00005 -0.00044 0.00060 0.00016 -3.13598 D72 -0.00266 0.00001 0.00010 -0.00005 0.00004 -0.00262 D73 -3.13953 -0.00001 0.00044 -0.00024 0.00020 -3.13932 D74 0.00887 -0.00001 0.00048 -0.00028 0.00020 0.00907 D75 0.00100 -0.00002 0.00006 -0.00016 -0.00010 0.00090 D76 -3.13380 -0.00001 0.00010 -0.00020 -0.00009 -3.13389 D77 3.13596 -0.00003 0.00030 -0.00040 -0.00011 3.13586 D78 -0.00279 -0.00003 0.00033 -0.00043 -0.00010 -0.00289 D79 0.00236 0.00000 -0.00023 0.00025 0.00001 0.00238 D80 -3.13639 0.00001 -0.00020 0.00021 0.00001 -3.13638 D81 0.00081 0.00001 -0.00007 0.00017 0.00010 0.00091 D82 -3.14085 0.00001 -0.00035 0.00030 -0.00005 -3.14090 D83 3.13548 0.00001 -0.00011 0.00021 0.00009 3.13557 D84 -0.00619 0.00001 -0.00038 0.00033 -0.00005 -0.00624 D85 0.00372 0.00001 -0.00060 0.00072 0.00013 0.00385 D86 -3.13543 -0.00001 -0.00029 -0.00040 -0.00069 -3.13612 D87 3.14145 0.00000 0.00041 0.00024 0.00065 -3.14108 D88 0.00229 -0.00002 0.00071 -0.00087 -0.00016 0.00213 D89 -3.03870 -0.00005 -0.00297 -0.00281 -0.00578 -3.04448 D90 0.10261 -0.00005 -0.00277 -0.00293 -0.00571 0.09690 D91 0.10690 -0.00004 -0.00401 -0.00231 -0.00632 0.10058 D92 -3.03497 -0.00004 -0.00382 -0.00244 -0.00625 -3.04122 D93 -3.14113 -0.00000 0.00024 -0.00019 0.00005 -3.14108 D94 -0.00037 -0.00001 0.00022 -0.00023 -0.00001 -0.00038 D95 -0.00240 -0.00001 0.00020 -0.00016 0.00004 -0.00235 D96 3.13836 -0.00002 0.00019 -0.00020 -0.00002 3.13835 D97 3.13960 -0.00000 -0.00009 -0.00001 -0.00010 3.13950 D98 -0.00115 0.00001 -0.00007 0.00004 -0.00004 -0.00119 D99 -0.00192 -0.00000 0.00018 -0.00013 0.00005 -0.00187 D100 3.14052 0.00001 0.00019 -0.00009 0.00011 3.14062 D101 -3.13821 -0.00000 -0.00007 -0.00016 -0.00023 -3.13843 D102 0.01099 -0.00001 -0.00022 -0.00046 -0.00067 0.01032 D103 0.00366 -0.00000 -0.00026 -0.00003 -0.00030 0.00337 D104 -3.13032 -0.00001 -0.00041 -0.00033 -0.00074 -3.13107 D105 3.13930 0.00000 0.00001 0.00019 0.00021 3.13951 D106 -0.00062 0.00000 -0.00005 0.00019 0.00014 -0.00049 D107 -0.00257 0.00000 0.00021 0.00007 0.00028 -0.00229 D108 3.14070 0.00000 0.00014 0.00007 0.00021 3.14090 D109 -0.00241 0.00000 0.00015 -0.00003 0.00013 -0.00228 D110 -3.14002 -0.00000 -0.00003 -0.00005 -0.00009 -3.14011 D111 3.13168 0.00001 0.00030 0.00027 0.00057 3.13225 D112 -0.00593 0.00001 0.00011 0.00024 0.00035 -0.00558 D113 0.00023 -0.00000 -0.00004 -0.00005 -0.00009 0.00014 D114 -3.14033 -0.00000 -0.00002 -0.00014 -0.00015 -3.14048 D115 3.14013 -0.00000 0.00002 -0.00004 -0.00002 3.14011 D116 -0.00043 -0.00000 0.00005 -0.00013 -0.00008 -0.00052 D117 0.00001 -0.00000 0.00001 0.00005 0.00006 0.00007 D118 -3.13969 -0.00000 -0.00009 0.00008 -0.00001 -3.13969 D119 3.13764 0.00000 0.00020 0.00008 0.00028 3.13792 D120 -0.00206 0.00000 0.00010 0.00011 0.00021 -0.00185 D121 0.00107 0.00000 -0.00007 -0.00001 -0.00008 0.00099 D122 3.14077 0.00000 0.00003 -0.00005 -0.00001 3.14076 D123 -3.14155 0.00000 -0.00009 0.00007 -0.00002 -3.14157 D124 -0.00185 0.00000 0.00001 0.00004 0.00005 -0.00180 Item Value Threshold Converged? Maximum Force 0.000192 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.049278 0.000006 NO RMS Displacement 0.008316 0.000004 NO Predicted change in Energy=-9.718501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748742 -1.546907 2.607664 2 9 0 -3.560189 -0.962572 1.727402 3 9 0 -6.918102 -0.960429 -1.523330 4 8 0 -0.779055 0.324827 -1.203036 5 7 0 -2.197489 1.986982 0.815163 6 7 0 1.567498 -1.041381 0.238230 7 7 0 -1.988687 2.727659 -0.294434 8 7 0 -3.816030 3.452319 0.802780 9 7 0 8.665878 0.751917 -1.757284 10 6 0 -1.503542 -0.180521 -0.108370 11 6 0 -0.861201 -1.540189 0.280752 12 6 0 -1.387166 0.816428 1.064195 13 6 0 -2.966613 -0.395300 -0.486894 14 6 0 -0.772551 -2.470444 -0.925792 15 6 0 0.495412 -1.355271 0.894008 16 6 0 -3.929397 -0.777711 0.440192 17 6 0 -3.402080 -0.212136 -1.796275 18 6 0 2.660773 -0.928295 1.065379 19 6 0 -5.259295 -0.974504 0.127124 20 6 0 -4.727831 -0.398957 -2.163583 21 6 0 -3.295585 2.421998 1.445415 22 6 0 2.401705 -1.165696 2.388117 23 6 0 -5.632813 -0.777165 -1.190092 24 6 0 3.957955 -0.572913 0.480887 25 6 0 -2.984432 3.593692 -0.253803 26 6 0 5.128832 -0.553841 1.246342 27 6 0 4.032650 -0.243850 -0.876486 28 6 0 6.340237 -0.212692 0.677497 29 6 0 5.239402 0.097893 -1.456954 30 6 0 6.401842 0.115814 -0.680989 31 6 0 7.651191 0.466697 -1.274026 32 1 0 -1.513442 -1.981512 1.034998 33 1 0 -0.345709 1.119747 1.154844 34 1 0 -1.716075 0.379823 2.002042 35 1 0 -0.101085 -2.047966 -1.668811 36 1 0 -1.754563 -2.609273 -1.374881 37 1 0 -0.390032 -3.442890 -0.621237 38 1 0 -1.025061 1.260288 -1.295412 39 1 0 -2.672930 0.077954 -2.537742 40 1 0 -5.972084 -1.266930 0.882363 41 1 0 -5.058418 -0.255700 -3.181261 42 1 0 -3.664315 1.971081 2.351481 43 1 0 3.076318 -1.136643 3.226251 44 1 0 -3.106189 4.350740 -1.010215 45 1 0 5.098671 -0.813619 2.294908 46 1 0 3.128327 -0.259634 -1.466071 47 1 0 7.239687 -0.201884 1.275661 48 1 0 5.288439 0.351783 -2.505935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436575 0.000000 3 F 8.728664 4.673633 0.000000 4 O 4.512093 4.240232 6.280316 0.000000 5 N 4.937784 3.374759 6.036552 2.974532 0.000000 6 N 2.557369 5.340133 8.666894 3.074098 4.866104 7 N 5.847016 4.491686 6.277842 2.839431 1.350335 8 N 7.006212 4.517925 5.874179 4.798721 2.183355 9 N 9.328366 12.828064 15.679519 9.470816 11.231902 10 C 3.783732 2.865564 5.650472 1.406610 2.456124 11 C 2.829573 3.116243 6.346407 2.384671 3.809488 12 C 3.539739 2.885605 6.359541 2.398292 1.445281 13 C 4.970548 2.361617 4.124056 2.411815 2.821731 14 C 3.956332 4.133285 6.356493 2.808993 4.992997 15 C 1.742847 4.158925 7.807664 2.973985 4.292853 16 C 5.212924 1.351812 3.580666 3.720274 3.283844 17 C 6.197226 3.606168 3.605115 2.742357 3.620326 18 C 2.533216 6.256183 9.922565 4.306790 5.671346 19 C 6.525123 2.334093 2.340051 4.850787 4.314910 20 C 7.353599 4.101318 2.349992 4.127874 4.579111 21 C 5.784428 3.406589 5.777274 4.212522 1.338757 22 C 1.710500 6.001832 10.109420 5.023472 5.793630 23 C 7.465902 3.583562 1.340374 4.977301 4.843862 24 C 3.971258 7.630736 11.065969 5.106936 6.674901 25 C 6.967807 5.001621 6.150242 4.055886 2.084103 26 C 4.693033 8.711921 12.367903 6.455589 7.766381 27 C 4.961986 8.059032 10.993219 4.856185 6.830294 28 C 6.063868 9.984141 13.460547 7.383065 8.817613 29 C 6.276345 9.417935 12.203661 6.028084 8.002407 30 C 6.748142 10.305597 13.389875 7.202882 8.926827 31 C 8.171042 11.693863 14.641146 8.431739 10.181969 32 H 2.789200 2.388898 6.066136 3.296562 4.033013 33 H 3.227933 3.872565 7.395682 2.525725 2.072817 34 H 3.186595 2.297435 6.425388 3.339693 2.055092 35 H 4.388793 4.967670 6.904754 2.511321 5.181297 36 H 4.822428 3.949186 5.422441 3.096787 5.110581 37 H 3.913739 4.660254 7.042164 3.832168 5.900309 38 H 5.124521 4.528287 6.301703 0.971668 2.521348 39 H 6.389304 4.478992 4.486508 2.330054 3.887467 40 H 6.944390 2.573706 2.603124 5.818086 4.983977 41 H 8.300721 5.180668 2.589170 4.750088 5.402401 42 H 5.649508 3.001106 5.847653 4.865128 2.124171 43 H 2.443067 6.805885 11.066978 6.051312 6.586609 44 H 7.920340 5.994326 6.557628 4.654107 3.121713 45 H 4.422376 8.678715 12.609652 6.933926 7.954053 46 H 4.890277 7.445041 10.071004 3.959598 6.214147 47 H 6.761337 10.836052 14.451738 8.409612 9.698633 48 H 7.096672 9.896811 12.316130 6.205864 8.351208 6 7 8 9 10 6 N 0.000000 7 N 5.209208 0.000000 8 N 7.035228 2.251265 0.000000 9 N 7.588478 10.934498 13.024751 0.000000 10 C 3.208192 2.954234 4.401741 10.344345 0.000000 11 C 2.479757 4.451583 5.824832 10.008626 1.553291 12 C 3.586602 2.420848 3.593833 10.441676 1.543490 13 C 4.636959 3.278147 4.145955 11.757757 1.526429 14 C 2.978757 5.375674 6.879669 10.007944 2.538951 15 C 1.295353 4.924780 6.458311 8.844552 2.525988 16 C 5.506919 4.073530 4.247055 12.876708 2.557797 17 C 5.433559 3.591044 4.511615 12.106467 2.540565 18 C 1.375578 6.068984 7.823536 6.844840 4.390714 19 C 6.828024 4.957882 4.704922 14.157753 3.845978 20 C 6.768498 4.557669 4.946010 13.449202 3.829837 21 C 6.091130 2.197381 1.321138 12.494921 3.521189 22 C 2.309409 6.452118 7.905668 7.752513 4.738562 23 C 7.345366 5.134749 5.016051 14.391400 4.310103 24 C 2.447985 6.845250 8.760192 5.378580 5.507190 25 C 6.515064 1.320292 1.352002 12.085771 4.056953 26 C 3.733240 7.987572 9.811046 4.820526 6.779601 27 C 2.820571 6.739818 8.836480 4.820183 5.589582 28 C 4.864023 8.886017 10.798045 3.502461 7.883114 29 C 4.201722 7.778971 9.917632 3.501241 6.882113 30 C 5.055190 8.796144 10.850749 2.586291 7.931633 31 C 6.447677 9.949814 12.030138 1.159517 9.251312 32 H 3.318265 4.916253 5.906129 10.903534 2.133297 33 H 3.028369 2.717566 4.196185 9.477578 2.151043 34 H 3.989073 3.295520 3.910022 11.047893 2.193854 35 H 2.726570 5.315876 7.082564 9.203631 2.808774 36 H 4.012044 5.450231 6.762748 10.955794 2.750618 37 H 3.215253 6.382645 7.830018 10.044726 3.485109 38 H 3.790923 2.020819 4.122732 9.715250 1.927159 39 H 5.190391 3.538580 4.883861 11.385602 2.708528 40 H 7.570408 5.762729 5.189047 15.010444 4.704222 41 H 7.497531 5.163085 5.582608 13.834714 4.699516 42 H 6.396298 3.221957 2.148385 13.053811 3.917806 43 H 3.348714 7.278896 8.627644 7.723048 5.745344 44 H 7.244097 2.096556 2.144291 12.332527 4.890208 45 H 4.092796 8.335225 9.994826 5.621044 7.054485 46 H 2.439663 6.039907 8.194533 5.636712 4.827403 47 H 5.827070 9.808685 11.653570 3.484611 8.852121 48 H 4.828741 7.968192 10.171148 3.482483 7.222372 11 12 13 14 15 11 C 0.000000 12 C 2.538517 0.000000 13 C 2.516507 2.523651 0.000000 14 C 1.526100 3.891186 3.051682 0.000000 15 C 1.500226 2.879122 3.848903 2.482542 0.000000 16 C 3.165536 3.064898 1.390208 3.833658 4.485360 17 C 3.540315 3.646932 1.391998 3.573810 4.871840 18 C 3.659830 4.407933 5.861835 4.258016 2.213699 19 C 4.436984 4.367943 2.443130 4.845342 5.818054 20 C 4.714658 4.801641 2.431705 4.633295 6.127451 21 C 4.793912 2.522944 3.432085 5.993689 5.379913 22 C 3.902280 4.476285 6.138243 4.770771 2.429455 23 C 5.051126 5.064274 2.783691 5.153562 6.498679 24 C 4.919344 5.553453 6.994125 5.287443 3.573787 25 C 5.581272 3.464328 3.995836 6.489817 6.157842 26 C 6.147011 6.661009 8.280426 6.574028 4.715401 27 C 5.193214 5.853617 7.011733 5.296235 4.108765 28 C 7.333510 7.805215 9.381184 7.632806 5.959391 29 C 6.551358 7.126281 8.277858 6.559120 5.490368 30 C 7.511264 8.012813 9.384394 7.630240 6.287338 31 C 8.882891 9.342456 10.681778 8.927905 7.695785 32 H 1.090446 2.800941 2.635134 2.152364 2.108922 33 H 2.846934 1.088509 3.443807 4.171416 2.627020 34 H 2.716633 1.085524 2.891273 4.193622 3.021418 35 H 2.153232 4.162701 3.512760 1.086937 2.720970 36 H 2.163829 4.221315 2.675680 1.088716 3.432603 37 H 2.157742 4.687936 3.993071 1.088451 2.727293 38 H 3.217734 2.428143 2.676620 3.757491 3.734508 39 H 3.720841 3.895187 2.125134 3.564289 4.885635 40 H 5.153419 5.039337 3.415767 5.634982 6.468110 41 H 5.590355 5.714145 3.413905 5.325494 6.975808 42 H 4.947159 2.859325 3.760707 6.231369 5.521972 43 H 4.933850 5.330259 7.131202 5.816552 3.485431 44 H 6.435031 4.444050 4.776845 7.209823 7.011146 45 H 6.332835 6.799837 8.541792 6.898494 4.842096 46 H 4.539553 5.286760 6.174584 4.516240 3.701707 47 H 8.270749 8.689319 10.359178 8.613287 6.852824 48 H 7.011651 7.584551 8.531151 6.870037 6.119375 16 17 18 19 20 16 C 0.000000 17 C 2.366373 0.000000 18 C 6.621470 6.742413 0.000000 19 C 1.380351 2.780273 7.975584 0.000000 20 C 2.749653 1.388320 8.080709 2.420959 0.000000 21 C 3.413258 4.178344 6.844493 4.138874 4.799373 22 C 6.635344 7.218194 1.368616 7.989966 8.493299 23 C 2.357849 2.379682 8.596137 1.383299 1.381926 24 C 7.890115 7.712700 1.466495 9.232774 9.081099 25 C 4.525898 4.127708 7.352343 5.117472 4.756884 26 C 9.096785 9.063704 2.502854 10.456710 10.430981 27 C 8.087820 7.491477 2.474136 9.374504 8.855885 28 C 10.287903 10.051482 3.768421 11.637543 11.428410 29 C 9.403866 8.653696 3.750273 10.671549 10.004594 30 C 10.430241 9.872603 4.258587 11.739845 11.239781 31 C 11.772727 11.086404 5.685340 13.066022 12.441095 32 H 2.764013 3.835851 4.305144 3.983681 4.802883 33 H 4.117511 4.452462 3.638875 5.439249 5.702755 34 H 2.945854 4.197647 4.663187 4.231303 5.199000 35 H 4.551638 3.779297 4.044418 5.566402 4.936679 36 H 3.373279 2.939074 5.317494 4.148691 3.787858 37 H 4.555975 4.570658 4.298287 5.510235 5.519135 38 H 3.949800 2.840618 4.893731 4.994661 4.149375 39 H 3.343495 1.079622 6.514860 3.859852 2.142441 40 H 2.146491 3.859095 8.641435 1.078873 3.402841 41 H 3.829113 2.159523 8.835850 3.391525 1.079574 42 H 3.358445 4.694580 7.075817 4.020970 5.209025 43 H 7.547913 8.249249 2.210306 8.894567 9.513108 44 H 5.392807 4.639535 8.089138 5.855564 5.149719 45 H 9.216684 9.453164 2.732807 10.583601 10.798620 46 H 7.328963 6.538922 2.659691 8.567468 7.888291 47 H 11.215079 11.076285 4.640942 12.575397 12.453462 48 H 9.742890 8.737662 4.614922 10.952019 10.050197 21 22 23 24 25 21 C 0.000000 22 C 6.798481 0.000000 23 C 4.758484 8.803864 0.000000 24 C 7.906557 2.531962 9.737388 0.000000 25 C 2.087349 7.657805 5.195666 8.130013 0.000000 26 C 8.936780 3.019145 11.036262 1.399013 9.234582 27 C 8.136399 3.763962 9.685244 1.398686 8.022088 28 C 10.019000 4.398462 12.130971 2.417371 10.114610 29 C 9.309737 4.943050 10.910637 2.418122 9.016630 30 C 10.192162 5.202189 12.078474 2.792290 10.018995 31 C 11.447727 6.605535 13.342377 4.219064 11.132629 32 H 4.768163 4.221951 4.834325 5.676917 5.908276 33 H 3.237601 3.780541 6.086910 4.673418 3.881694 34 H 2.641053 4.415178 5.183549 5.951154 4.126320 35 H 6.315363 4.847785 5.695975 4.824188 6.491859 36 H 5.970135 5.789527 4.293204 6.342200 6.422318 37 H 6.863686 4.694211 5.909013 5.325076 7.508621 38 H 3.743926 5.585383 5.039214 5.598778 3.220071 39 H 4.663451 7.180715 3.362781 7.314669 4.204024 40 H 4.592261 8.508695 2.156396 9.962355 5.817438 41 H 5.628834 9.354116 2.136962 9.736885 5.262057 42 H 1.077146 6.829152 4.895976 8.250457 3.143662 43 H 7.512419 1.076297 9.771503 2.938044 8.439167 44 H 3.128264 8.503918 5.719405 8.738872 1.077082 45 H 9.036281 2.721446 11.283231 2.156349 9.552846 46 H 7.545498 4.025381 8.780750 2.139410 7.326905 47 H 10.858431 5.056931 13.119152 3.396924 11.012641 48 H 9.673903 5.881132 11.058016 3.397992 9.166376 26 27 28 29 30 26 C 0.000000 27 C 2.409171 0.000000 28 C 1.381112 2.782228 0.000000 29 C 2.782947 1.382021 2.421607 0.000000 30 C 2.404911 2.404298 1.398998 1.397752 0.000000 31 C 3.708915 3.709010 2.447164 2.446673 1.426774 32 H 6.797258 6.118201 8.058338 7.492306 8.366308 33 H 5.725370 5.015548 6.834115 6.249731 7.064532 34 H 6.949500 6.459313 8.185943 7.773210 8.553884 35 H 6.171106 4.579342 7.096761 5.759374 6.924290 36 H 7.647008 6.271798 8.688017 7.500068 8.627545 37 H 6.503254 5.464350 7.577428 6.702693 7.667953 38 H 6.900868 5.293238 7.765930 6.373441 7.539644 39 H 8.694018 6.915789 9.573893 7.985831 9.262854 40 H 11.129749 10.209551 12.359071 11.533974 12.548709 41 H 11.111823 9.378680 12.034168 10.447169 11.735712 42 H 9.214987 8.635332 10.376038 9.863528 10.675459 43 H 2.910758 4.306286 4.242995 5.304283 5.281504 44 H 9.846956 8.490652 10.625830 9.377376 10.413725 45 H 1.080687 3.393932 2.125704 3.863564 3.379062 46 H 3.383159 1.079658 3.861795 2.141155 3.387214 47 H 2.140197 3.862458 1.080244 3.399734 2.152068 48 H 3.863316 2.141702 3.399875 1.080382 2.150762 31 32 33 34 35 31 C 0.000000 32 H 9.762983 0.000000 33 H 8.383096 3.315988 0.000000 34 H 9.924003 2.559715 1.772889 0.000000 35 H 8.159483 3.051189 4.250562 4.688018 0.000000 36 H 9.896463 2.501947 4.721226 4.509965 1.770720 37 H 8.965059 2.478061 4.896333 4.822148 1.768252 38 H 8.712497 4.022262 2.546572 3.482229 3.455097 39 H 10.408438 4.283723 4.487369 4.649337 3.448038 40 H 13.901407 4.518120 6.117726 4.698839 6.448809 41 H 12.872201 5.772531 6.550060 6.200143 5.484056 42 H 11.976984 4.688537 3.629030 2.539655 6.709105 43 H 6.614579 5.155705 4.592634 5.173527 5.906609 44 H 11.440132 6.842307 4.769387 5.174388 7.099848 45 H 4.570761 6.831646 5.888880 6.924654 6.653731 46 H 4.584838 5.546732 4.565174 5.992073 3.697071 47 H 2.667816 8.935450 7.700619 9.003981 8.121875 48 H 2.667097 8.015488 6.762742 8.329817 5.958736 36 37 38 39 40 36 H 0.000000 37 H 1.767721 0.000000 38 H 3.938526 4.793501 0.000000 39 H 3.068686 4.613128 2.378396 0.000000 40 H 4.968352 6.176966 5.966789 4.938648 0.000000 41 H 4.440470 6.205298 4.703468 2.493189 4.286072 42 H 6.205850 6.990640 4.557490 5.335848 4.238964 43 H 6.832017 5.668996 6.558355 8.231203 9.347960 44 H 7.099413 8.262535 3.736754 4.558262 6.584332 45 H 7.978630 6.748542 7.395375 9.194954 11.169708 46 H 5.419569 4.819306 4.426050 5.909063 9.452368 47 H 9.680776 8.503820 8.778065 10.624515 13.260463 48 H 7.723406 7.084960 6.492382 7.966140 11.870137 41 42 43 44 45 41 H 0.000000 42 H 6.124811 0.000000 43 H 10.392603 7.473908 0.000000 44 H 5.453800 4.156354 9.288833 0.000000 45 H 11.552755 9.194981 2.249812 10.242762 0.000000 46 H 8.364489 8.104923 4.773860 7.767403 4.281836 47 H 13.080918 11.170337 4.691718 11.532076 2.448884 48 H 10.386652 10.313506 6.321933 9.417994 4.943912 46 47 48 46 H 0.000000 47 H 4.942035 0.000000 48 H 2.474112 4.291198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900988 0.0620130 0.0603099 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4507318556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4109098285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000126 -0.000302 -0.000265 Rot= 1.000000 0.000097 -0.000023 0.000052 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3464 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 808 237. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914590 A.U. after 9 cycles NFock= 9 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 0.000082711 -0.000044092 0.000204393 2 9 -0.000031316 0.000028335 0.000094737 3 9 0.000087480 0.000008706 0.000015734 4 8 -0.000077203 -0.000067151 0.000044810 5 7 0.000061262 -0.000134528 -0.000072510 6 7 -0.000148340 0.000015521 -0.000032737 7 7 0.000054876 -0.000038667 0.000108001 8 7 -0.000111525 0.000056725 0.000077095 9 7 0.000115093 0.000017892 -0.000014462 10 6 0.000033065 0.000172780 -0.000056244 11 6 0.000008355 -0.000152546 0.000008885 12 6 -0.000017773 0.000021558 0.000006293 13 6 0.000023685 -0.000057046 0.000203951 14 6 0.000004543 0.000004492 0.000031018 15 6 0.000019393 0.000044725 -0.000200646 16 6 -0.000002965 0.000016100 -0.000196724 17 6 -0.000133595 -0.000012603 -0.000166645 18 6 0.000103583 -0.000021451 0.000060103 19 6 0.000042186 -0.000004685 0.000038162 20 6 0.000153414 0.000049022 0.000000470 21 6 -0.000071280 0.000203364 -0.000039644 22 6 -0.000062232 0.000013136 -0.000091568 23 6 -0.000169944 -0.000040486 0.000030168 24 6 -0.000042302 0.000009366 0.000027796 25 6 0.000022113 -0.000067082 0.000002136 26 6 -0.000029365 -0.000007045 0.000065044 27 6 0.000023416 -0.000024750 -0.000031042 28 6 0.000085930 0.000009531 0.000013704 29 6 -0.000035184 0.000022545 -0.000076488 30 6 0.000043942 -0.000003070 0.000030686 31 6 -0.000183246 -0.000010063 0.000012338 32 1 -0.000012707 0.000067786 -0.000042509 33 1 -0.000014757 -0.000002488 -0.000006491 34 1 0.000073606 0.000007502 -0.000012906 35 1 0.000027128 0.000010077 -0.000035481 36 1 0.000031209 0.000002060 0.000015097 37 1 0.000006436 0.000007336 -0.000004088 38 1 -0.000001037 -0.000028414 0.000012999 39 1 0.000011286 0.000020830 0.000015211 40 1 -0.000008837 -0.000003340 0.000004236 41 1 -0.000002874 -0.000006757 -0.000009415 42 1 0.000041061 -0.000071292 -0.000038497 43 1 -0.000003908 -0.000030544 0.000007486 44 1 -0.000006124 -0.000009294 0.000021043 45 1 0.000007878 0.000021243 -0.000031347 46 1 0.000025961 0.000013303 0.000000504 47 1 -0.000014955 -0.000002531 -0.000001256 48 1 -0.000008142 -0.000004008 0.000008599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204393 RMS 0.000067139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172246 RMS 0.000036380 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= -5.22D-07 DEPred=-9.72D-07 R= 5.37D-01 Trust test= 5.37D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00384 0.00447 0.00654 0.00898 Eigenvalues --- 0.00997 0.01133 0.01322 0.01557 0.01724 Eigenvalues --- 0.01733 0.01757 0.01767 0.01842 0.02028 Eigenvalues --- 0.02115 0.02120 0.02182 0.02188 0.02197 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 0.02370 0.02443 0.02526 0.02575 Eigenvalues --- 0.02621 0.02982 0.03972 0.04834 0.04895 Eigenvalues --- 0.05468 0.05661 0.05678 0.05749 0.05955 Eigenvalues --- 0.06681 0.07091 0.07890 0.09260 0.12687 Eigenvalues --- 0.15414 0.15955 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16012 0.16068 0.16266 0.16857 Eigenvalues --- 0.17509 0.18503 0.18998 0.22036 0.22346 Eigenvalues --- 0.22416 0.22841 0.23228 0.23637 0.24001 Eigenvalues --- 0.24255 0.24430 0.24852 0.24924 0.24995 Eigenvalues --- 0.24997 0.25060 0.25201 0.25515 0.25750 Eigenvalues --- 0.27281 0.27910 0.28989 0.29377 0.30001 Eigenvalues --- 0.31106 0.32018 0.32899 0.33745 0.34900 Eigenvalues --- 0.34974 0.34988 0.35030 0.35313 0.35409 Eigenvalues --- 0.35854 0.35934 0.35961 0.35980 0.36035 Eigenvalues --- 0.36084 0.36149 0.36254 0.36344 0.36488 Eigenvalues --- 0.36508 0.40141 0.41350 0.42128 0.42900 Eigenvalues --- 0.43487 0.44014 0.45930 0.46369 0.46491 Eigenvalues --- 0.47305 0.47666 0.48026 0.48040 0.48132 Eigenvalues --- 0.48468 0.48821 0.49264 0.49565 0.52762 Eigenvalues --- 0.53290 0.53717 0.55501 0.57145 0.60952 Eigenvalues --- 0.63681 0.65706 1.28680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.42094079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36079 -0.45391 0.01863 -0.10906 -0.14064 RFO-DIIS coefs: 0.09271 0.19019 -0.00057 0.04185 Iteration 1 RMS(Cart)= 0.00879495 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29350 0.00017 0.00075 0.00004 0.00079 3.29429 R2 3.23238 -0.00006 0.00025 -0.00025 0.00001 3.23238 R3 2.55456 0.00008 0.00038 -0.00005 0.00032 2.55488 R4 2.53294 -0.00009 -0.00053 0.00014 -0.00039 2.53254 R5 2.65811 -0.00012 -0.00028 -0.00008 -0.00036 2.65775 R6 1.83619 -0.00003 -0.00009 -0.00002 -0.00011 1.83608 R7 2.55176 -0.00013 -0.00001 -0.00018 -0.00019 2.55157 R8 2.73119 -0.00004 -0.00060 0.00019 -0.00041 2.73078 R9 2.52988 0.00009 0.00032 -0.00005 0.00027 2.53016 R10 2.44786 -0.00005 -0.00037 0.00012 -0.00024 2.44762 R11 2.59947 0.00009 0.00010 0.00009 0.00019 2.59966 R12 2.49499 0.00004 -0.00001 0.00005 0.00004 2.49503 R13 2.49659 -0.00002 -0.00032 0.00013 -0.00020 2.49639 R14 2.55491 0.00005 0.00009 0.00004 0.00013 2.55505 R15 2.19117 0.00011 -0.00001 0.00006 0.00006 2.19123 R16 2.93530 0.00006 0.00058 -0.00011 0.00047 2.93577 R17 2.91677 -0.00000 -0.00024 0.00024 -0.00000 2.91677 R18 2.88453 0.00002 0.00023 -0.00007 0.00016 2.88470 R19 2.88391 -0.00002 0.00021 -0.00020 0.00001 2.88392 R20 2.83502 -0.00003 0.00001 -0.00007 -0.00005 2.83496 R21 2.06064 -0.00005 0.00015 -0.00014 0.00001 2.06065 R22 2.05698 -0.00001 0.00003 -0.00005 -0.00002 2.05696 R23 2.05134 -0.00004 -0.00011 -0.00006 -0.00017 2.05118 R24 2.62711 -0.00003 -0.00031 0.00012 -0.00020 2.62692 R25 2.63050 0.00013 0.00035 0.00001 0.00036 2.63085 R26 2.05401 0.00004 0.00003 0.00007 0.00009 2.05411 R27 2.05737 -0.00004 -0.00010 0.00000 -0.00010 2.05728 R28 2.05687 -0.00000 -0.00003 0.00001 -0.00002 2.05685 R29 2.60849 -0.00002 -0.00013 0.00003 -0.00009 2.60839 R30 2.62354 -0.00010 -0.00020 -0.00006 -0.00026 2.62329 R31 2.04019 0.00000 -0.00003 0.00004 0.00000 2.04019 R32 2.58631 -0.00004 -0.00014 0.00001 -0.00013 2.58618 R33 2.77127 -0.00001 0.00009 -0.00008 0.00001 2.77129 R34 2.61406 0.00000 0.00018 -0.00010 0.00008 2.61414 R35 2.03878 0.00001 0.00004 -0.00000 0.00004 2.03881 R36 2.61146 0.00008 0.00020 0.00003 0.00023 2.61169 R37 2.04010 0.00001 0.00007 -0.00002 0.00005 2.04015 R38 2.03551 -0.00002 -0.00000 -0.00005 -0.00005 2.03546 R39 2.03391 0.00000 0.00006 -0.00003 0.00004 2.03394 R40 2.64375 0.00003 -0.00006 0.00007 0.00000 2.64375 R41 2.64313 0.00004 0.00032 -0.00011 0.00021 2.64334 R42 2.03539 -0.00002 -0.00001 -0.00003 -0.00004 2.03535 R43 2.60992 0.00003 -0.00008 0.00010 0.00002 2.60994 R44 2.04220 -0.00003 0.00002 -0.00008 -0.00006 2.04215 R45 2.61164 -0.00002 -0.00019 0.00008 -0.00012 2.61152 R46 2.04026 -0.00002 -0.00008 -0.00000 -0.00008 2.04018 R47 2.64372 0.00002 0.00017 -0.00007 0.00009 2.64382 R48 2.04137 -0.00001 0.00004 -0.00005 -0.00001 2.04136 R49 2.64137 0.00004 0.00004 0.00005 0.00009 2.64146 R50 2.04163 -0.00001 0.00007 -0.00006 0.00001 2.04164 R51 2.69621 -0.00006 -0.00009 -0.00005 -0.00014 2.69607 A1 1.56055 -0.00004 -0.00015 -0.00008 -0.00023 1.56032 A2 1.86446 -0.00002 0.00005 -0.00019 -0.00014 1.86432 A3 2.09340 -0.00002 -0.00033 0.00006 -0.00027 2.09314 A4 1.91287 -0.00003 0.00004 -0.00009 -0.00005 1.91282 A5 2.26782 0.00005 0.00030 0.00012 0.00042 2.26824 A6 1.95335 -0.00002 0.00029 -0.00021 0.00008 1.95343 A7 1.79044 -0.00000 0.00003 -0.00008 -0.00006 1.79039 A8 1.79198 -0.00012 0.00028 -0.00048 -0.00020 1.79178 A9 1.87177 -0.00002 0.00096 -0.00070 0.00025 1.87202 A10 1.89687 0.00004 0.00019 -0.00003 0.00016 1.89703 A11 1.92970 -0.00004 0.00021 -0.00071 -0.00049 1.92920 A12 1.92186 -0.00004 -0.00111 0.00060 -0.00052 1.92135 A13 1.91275 0.00002 -0.00066 0.00018 -0.00048 1.91227 A14 1.93001 0.00003 0.00042 0.00062 0.00104 1.93105 A15 1.93857 0.00005 0.00044 -0.00018 0.00026 1.93883 A16 1.94815 -0.00001 -0.00032 0.00010 -0.00022 1.94793 A17 1.85479 -0.00003 -0.00062 0.00007 -0.00055 1.85424 A18 1.92387 -0.00005 -0.00006 -0.00024 -0.00030 1.92357 A19 1.91229 0.00002 0.00045 0.00005 0.00050 1.91279 A20 1.88391 0.00003 0.00011 0.00021 0.00032 1.88424 A21 1.92832 0.00004 -0.00013 0.00033 0.00020 1.92852 A22 1.90191 -0.00001 0.00011 -0.00030 -0.00019 1.90172 A23 1.88046 0.00001 0.00047 0.00008 0.00056 1.88102 A24 1.89166 -0.00000 -0.00032 -0.00007 -0.00039 1.89127 A25 1.95379 -0.00002 -0.00008 0.00020 0.00012 1.95391 A26 1.90713 -0.00001 -0.00004 -0.00027 -0.00030 1.90683 A27 2.13783 0.00012 0.00025 0.00047 0.00072 2.13855 A28 2.11134 -0.00009 -0.00011 -0.00041 -0.00052 2.11082 A29 2.03402 -0.00004 -0.00014 -0.00006 -0.00020 2.03381 A30 1.91708 0.00001 -0.00037 0.00022 -0.00015 1.91693 A31 1.92992 -0.00000 0.00020 -0.00011 0.00009 1.93001 A32 1.92175 -0.00001 -0.00001 -0.00004 -0.00004 1.92171 A33 1.90160 -0.00000 0.00015 -0.00006 0.00010 1.90169 A34 1.89804 -0.00001 0.00005 -0.00004 0.00001 1.89805 A35 1.89492 0.00000 -0.00002 0.00002 0.00000 1.89493 A36 1.98681 0.00001 -0.00017 0.00014 -0.00003 1.98678 A37 2.11743 0.00001 0.00032 -0.00011 0.00021 2.11764 A38 2.17893 -0.00002 -0.00016 -0.00003 -0.00018 2.17875 A39 2.07541 0.00004 -0.00016 0.00024 0.00008 2.07549 A40 2.04835 -0.00007 -0.00001 -0.00026 -0.00028 2.04807 A41 2.15940 0.00003 0.00017 0.00002 0.00019 2.15959 A42 2.12928 0.00001 0.00002 0.00004 0.00006 2.12934 A43 2.06020 -0.00002 -0.00054 0.00010 -0.00044 2.05976 A44 2.09369 0.00001 0.00052 -0.00014 0.00038 2.09407 A45 2.00033 -0.00001 -0.00009 0.00000 -0.00009 2.00025 A46 2.07519 0.00006 -0.00008 0.00022 0.00014 2.07533 A47 2.20766 -0.00005 0.00016 -0.00022 -0.00005 2.20761 A48 2.04404 0.00000 0.00012 -0.00005 0.00007 2.04411 A49 2.11344 0.00000 0.00006 -0.00001 0.00004 2.11349 A50 2.12569 -0.00001 -0.00018 0.00006 -0.00011 2.12558 A51 2.06668 0.00001 0.00013 -0.00003 0.00010 2.06679 A52 2.12229 -0.00000 0.00016 -0.00008 0.00008 2.12237 A53 2.09421 -0.00001 -0.00029 0.00011 -0.00018 2.09403 A54 1.92574 0.00009 -0.00020 0.00035 0.00016 1.92589 A55 2.14214 -0.00012 -0.00041 -0.00031 -0.00072 2.14141 A56 2.21528 0.00003 0.00061 -0.00003 0.00058 2.21586 A57 1.92371 0.00006 0.00012 0.00015 0.00026 1.92397 A58 2.10804 -0.00005 0.00013 -0.00023 -0.00010 2.10794 A59 2.25143 -0.00002 -0.00024 0.00008 -0.00017 2.25127 A60 2.06708 0.00002 0.00016 -0.00002 0.00015 2.06722 A61 2.08316 0.00000 0.00013 -0.00005 0.00008 2.08324 A62 2.13295 -0.00002 -0.00029 0.00007 -0.00022 2.13272 A63 2.12414 -0.00003 -0.00006 -0.00008 -0.00014 2.12400 A64 2.08408 0.00003 -0.00013 0.00017 0.00004 2.08412 A65 2.07496 0.00000 0.00019 -0.00009 0.00010 2.07506 A66 2.00353 0.00007 -0.00016 0.00032 0.00016 2.00369 A67 2.12314 -0.00003 0.00006 -0.00011 -0.00005 2.12309 A68 2.15651 -0.00004 0.00010 -0.00022 -0.00012 2.15639 A69 2.10843 -0.00000 -0.00012 0.00007 -0.00005 2.10838 A70 2.09930 0.00001 0.00000 0.00002 0.00002 2.09932 A71 2.07543 -0.00001 0.00012 -0.00009 0.00003 2.07546 A72 2.10879 0.00002 -0.00014 0.00010 -0.00004 2.10875 A73 2.07349 0.00001 -0.00011 0.00009 -0.00002 2.07347 A74 2.10091 -0.00002 0.00024 -0.00018 0.00006 2.10097 A75 2.09044 -0.00002 -0.00001 -0.00007 -0.00008 2.09036 A76 2.09986 0.00000 0.00005 -0.00002 0.00003 2.09989 A77 2.09287 0.00002 -0.00004 0.00009 0.00005 2.09292 A78 2.08999 -0.00003 -0.00000 -0.00007 -0.00007 2.08991 A79 2.10081 0.00000 0.00005 -0.00002 0.00004 2.10085 A80 2.09238 0.00002 -0.00005 0.00009 0.00004 2.09242 A81 2.09375 0.00003 0.00008 0.00006 0.00014 2.09389 A82 2.09430 -0.00002 -0.00017 -0.00001 -0.00018 2.09412 A83 2.09513 -0.00001 0.00009 -0.00005 0.00004 2.09517 A84 3.14284 -0.00009 0.00152 -0.00231 -0.00079 3.14205 A85 3.14173 0.00002 -0.00001 0.00040 0.00038 3.14212 D1 0.00558 0.00001 0.00030 -0.00018 0.00012 0.00571 D2 -3.13071 0.00000 -0.00000 0.00000 -0.00000 -3.13071 D3 -0.00507 -0.00001 -0.00024 0.00019 -0.00005 -0.00512 D4 3.13505 0.00001 -0.00006 0.00029 0.00023 3.13529 D5 -2.89022 0.00001 0.00129 -0.00108 0.00021 -2.89001 D6 -0.81298 -0.00002 0.00061 -0.00078 -0.00018 -0.81315 D7 1.30842 0.00002 0.00138 -0.00047 0.00091 1.30933 D8 3.02587 0.00001 0.00064 -0.00032 0.00032 3.02618 D9 0.01482 -0.00002 0.00052 -0.00098 -0.00046 0.01436 D10 -1.00818 -0.00003 -0.00264 -0.00051 -0.00315 -1.01133 D11 1.06834 -0.00002 -0.00304 -0.00059 -0.00363 1.06471 D12 3.13570 -0.00004 -0.00276 -0.00102 -0.00378 3.13192 D13 1.97279 -0.00001 -0.00252 0.00028 -0.00225 1.97054 D14 -2.23387 -0.00000 -0.00293 0.00020 -0.00273 -2.23660 D15 -0.16652 -0.00002 -0.00265 -0.00023 -0.00288 -0.16940 D16 -0.02113 0.00001 -0.00064 0.00103 0.00039 -0.02074 D17 3.12801 -0.00001 -0.00098 0.00011 -0.00087 3.12714 D18 -3.01508 -0.00001 -0.00071 0.00029 -0.00042 -3.01550 D19 0.13407 -0.00003 -0.00105 -0.00062 -0.00168 0.13239 D20 -0.00439 -0.00001 -0.00027 0.00011 -0.00016 -0.00455 D21 3.13168 -0.00000 0.00005 -0.00008 -0.00003 3.13165 D22 0.00034 0.00000 0.00008 0.00004 0.00012 0.00046 D23 -3.13819 0.00001 0.00086 -0.00007 0.00079 -3.13740 D24 -0.00413 0.00002 -0.00024 0.00064 0.00040 -0.00374 D25 3.13238 0.00000 -0.00018 0.00028 0.00010 3.13248 D26 0.01718 -0.00000 0.00045 -0.00059 -0.00014 0.01704 D27 -3.13237 0.00002 0.00081 0.00038 0.00118 -3.13119 D28 -0.00798 -0.00001 -0.00013 -0.00005 -0.00017 -0.00816 D29 3.13880 0.00000 -0.00018 0.00031 0.00013 3.13893 D30 -0.93000 0.00006 0.00487 0.00075 0.00562 -0.92438 D31 1.22475 0.00002 0.00487 0.00039 0.00526 1.23001 D32 -3.00869 0.00003 0.00447 0.00074 0.00521 -3.00348 D33 -2.99106 0.00004 0.00470 0.00086 0.00556 -2.98551 D34 -0.83631 0.00001 0.00470 0.00050 0.00520 -0.83111 D35 1.21343 0.00001 0.00430 0.00085 0.00515 1.21858 D36 1.16539 0.00001 0.00532 -0.00042 0.00490 1.17030 D37 -2.96304 -0.00002 0.00532 -0.00078 0.00455 -2.95850 D38 -0.91330 -0.00002 0.00492 -0.00043 0.00449 -0.90880 D39 1.28710 0.00001 0.00118 -0.00002 0.00117 1.28827 D40 -0.79563 0.00001 0.00133 0.00020 0.00153 -0.79410 D41 -2.90027 0.00003 0.00164 0.00045 0.00209 -2.89818 D42 -2.95056 -0.00001 0.00182 -0.00054 0.00127 -2.94928 D43 1.24990 -0.00001 0.00196 -0.00033 0.00163 1.25153 D44 -0.85474 0.00001 0.00227 -0.00008 0.00220 -0.85254 D45 -0.83411 0.00001 0.00053 0.00049 0.00102 -0.83309 D46 -2.91684 0.00001 0.00068 0.00070 0.00138 -2.91546 D47 1.26171 0.00003 0.00099 0.00095 0.00194 1.26365 D48 -3.04200 0.00000 0.00339 -0.00004 0.00336 -3.03864 D49 0.09814 0.00000 0.00447 -0.00007 0.00440 0.10254 D50 1.18155 0.00004 0.00249 0.00114 0.00364 1.18518 D51 -1.96150 0.00004 0.00357 0.00111 0.00468 -1.95682 D52 -0.94029 0.00005 0.00404 -0.00012 0.00392 -0.93637 D53 2.19984 0.00005 0.00512 -0.00015 0.00497 2.20481 D54 1.12552 -0.00000 0.00090 -0.00045 0.00045 1.12597 D55 -0.97383 -0.00001 0.00083 -0.00045 0.00038 -0.97345 D56 -3.06788 -0.00001 0.00073 -0.00038 0.00035 -3.06754 D57 -1.04307 0.00001 0.00105 -0.00029 0.00077 -1.04230 D58 3.14077 0.00001 0.00098 -0.00029 0.00069 3.14146 D59 1.04672 0.00001 0.00088 -0.00022 0.00066 1.04737 D60 -3.11380 -0.00000 0.00068 -0.00043 0.00024 -3.11356 D61 1.07004 -0.00001 0.00060 -0.00044 0.00017 1.07020 D62 -1.02402 -0.00001 0.00050 -0.00037 0.00014 -1.02388 D63 1.83990 0.00000 0.00376 0.00131 0.00507 1.84497 D64 -1.29578 -0.00000 0.00341 0.00152 0.00493 -1.29085 D65 -2.28023 0.00002 0.00405 0.00099 0.00503 -2.27519 D66 0.86727 0.00002 0.00370 0.00119 0.00489 0.87217 D67 -0.19221 0.00003 0.00462 0.00104 0.00566 -0.18654 D68 2.95529 0.00003 0.00428 0.00125 0.00552 2.96081 D69 0.00422 0.00004 0.00102 0.00046 0.00148 0.00570 D70 3.13758 0.00001 0.00089 0.00012 0.00101 3.13859 D71 -3.13598 0.00004 -0.00002 0.00049 0.00048 -3.13550 D72 -0.00262 0.00001 -0.00015 0.00015 0.00001 -0.00261 D73 -3.13932 -0.00001 -0.00116 -0.00001 -0.00118 -3.14050 D74 0.00907 -0.00001 -0.00159 -0.00001 -0.00160 0.00747 D75 0.00090 -0.00001 -0.00015 -0.00004 -0.00019 0.00071 D76 -3.13389 -0.00001 -0.00057 -0.00004 -0.00061 -3.13450 D77 3.13586 -0.00003 0.00023 -0.00044 -0.00021 3.13565 D78 -0.00289 -0.00002 0.00020 -0.00039 -0.00019 -0.00309 D79 0.00238 -0.00000 0.00036 -0.00010 0.00025 0.00263 D80 -3.13638 0.00000 0.00032 -0.00006 0.00027 -3.13611 D81 0.00091 0.00000 0.00021 -0.00011 0.00010 0.00101 D82 -3.14090 0.00001 0.00002 0.00016 0.00018 -3.14072 D83 3.13557 0.00000 0.00064 -0.00012 0.00053 3.13610 D84 -0.00624 0.00001 0.00045 0.00015 0.00060 -0.00564 D85 0.00385 0.00000 0.00015 -0.00018 -0.00003 0.00382 D86 -3.13612 -0.00001 -0.00006 -0.00029 -0.00034 -3.13646 D87 -3.14108 -0.00000 -0.00070 -0.00005 -0.00075 3.14135 D88 0.00213 -0.00002 -0.00091 -0.00016 -0.00107 0.00107 D89 -3.04448 -0.00004 0.00139 -0.00200 -0.00061 -3.04509 D90 0.09690 -0.00004 0.00185 -0.00225 -0.00041 0.09649 D91 0.10058 -0.00003 0.00228 -0.00214 0.00014 0.10072 D92 -3.04122 -0.00003 0.00273 -0.00239 0.00034 -3.04088 D93 -3.14108 -0.00000 -0.00009 -0.00011 -0.00020 -3.14128 D94 -0.00038 -0.00001 -0.00029 -0.00006 -0.00035 -0.00073 D95 -0.00235 -0.00001 -0.00005 -0.00016 -0.00021 -0.00256 D96 3.13835 -0.00001 -0.00025 -0.00011 -0.00036 3.13798 D97 3.13950 0.00000 -0.00019 0.00021 0.00003 3.13953 D98 -0.00119 0.00001 0.00001 0.00017 0.00018 -0.00101 D99 -0.00187 -0.00000 0.00001 -0.00005 -0.00005 -0.00192 D100 3.14062 0.00000 0.00021 -0.00010 0.00010 3.14073 D101 -3.13843 -0.00000 0.00057 -0.00024 0.00032 -3.13811 D102 0.01032 -0.00001 0.00061 -0.00041 0.00020 0.01052 D103 0.00337 0.00000 0.00011 0.00001 0.00012 0.00349 D104 -3.13107 -0.00001 0.00015 -0.00016 -0.00000 -3.13107 D105 3.13951 0.00000 -0.00054 0.00022 -0.00032 3.13919 D106 -0.00049 0.00000 -0.00034 0.00022 -0.00011 -0.00060 D107 -0.00229 -0.00000 -0.00009 -0.00003 -0.00012 -0.00241 D108 3.14090 0.00000 0.00011 -0.00002 0.00009 3.14099 D109 -0.00228 0.00000 -0.00004 0.00001 -0.00003 -0.00231 D110 -3.14011 -0.00000 -0.00004 -0.00003 -0.00007 -3.14017 D111 3.13225 0.00001 -0.00008 0.00017 0.00009 3.13234 D112 -0.00558 0.00000 -0.00008 0.00014 0.00005 -0.00552 D113 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D114 -3.14048 -0.00000 0.00010 -0.00005 0.00004 -3.14044 D115 3.14011 -0.00000 -0.00020 0.00002 -0.00018 3.13993 D116 -0.00052 -0.00000 -0.00011 -0.00006 -0.00017 -0.00068 D117 0.00007 -0.00000 -0.00006 -0.00000 -0.00006 0.00002 D118 -3.13969 -0.00000 -0.00015 0.00002 -0.00013 -3.13982 D119 3.13792 0.00000 -0.00005 0.00003 -0.00002 3.13789 D120 -0.00185 0.00000 -0.00014 0.00005 -0.00009 -0.00194 D121 0.00099 0.00000 0.00008 -0.00002 0.00006 0.00105 D122 3.14076 0.00000 0.00016 -0.00003 0.00013 3.14089 D123 -3.14157 0.00000 -0.00002 0.00007 0.00005 -3.14152 D124 -0.00180 0.00000 0.00007 0.00005 0.00012 -0.00169 Item Value Threshold Converged? Maximum Force 0.000172 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.032809 0.000006 NO RMS Displacement 0.008803 0.000004 NO Predicted change in Energy=-1.490099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746565 -1.559839 2.604563 2 9 0 -3.559412 -0.947481 1.732451 3 9 0 -6.922671 -0.958102 -1.512552 4 8 0 -0.781703 0.317517 -1.211397 5 7 0 -2.188364 1.986907 0.810236 6 7 0 1.564937 -1.043530 0.237053 7 7 0 -1.980575 2.727198 -0.299685 8 7 0 -3.803981 3.455721 0.801913 9 7 0 8.661840 0.769279 -1.747322 10 6 0 -1.503232 -0.183501 -0.113038 11 6 0 -0.863149 -1.544281 0.276908 12 6 0 -1.379435 0.815229 1.057248 13 6 0 -2.968031 -0.395929 -0.486521 14 6 0 -0.774151 -2.474922 -0.929318 15 6 0 0.493127 -1.360961 0.891323 16 6 0 -3.930146 -0.770137 0.444442 17 6 0 -3.405554 -0.219797 -1.796384 18 6 0 2.658169 -0.933011 1.064773 19 6 0 -5.261060 -0.965551 0.135070 20 6 0 -4.732258 -0.405768 -2.160148 21 6 0 -3.284028 2.424479 1.443252 22 6 0 2.399168 -1.176273 2.386388 23 6 0 -5.636581 -0.775794 -1.182736 24 6 0 3.954973 -0.573201 0.482142 25 6 0 -2.974586 3.595144 -0.256748 26 6 0 5.125525 -0.555709 1.248135 27 6 0 4.029541 -0.237956 -0.873837 28 6 0 6.336566 -0.209972 0.681263 29 6 0 5.235862 0.108402 -1.452315 30 6 0 6.397985 0.124782 -0.675756 31 6 0 7.646927 0.480538 -1.266563 32 1 0 -1.517057 -1.984042 1.030629 33 1 0 -0.336939 1.116644 1.141982 34 1 0 -1.703945 0.380748 1.997509 35 1 0 -0.100733 -2.053571 -1.671283 36 1 0 -1.755609 -2.612292 -1.379940 37 1 0 -0.393660 -3.447893 -0.623943 38 1 0 -1.025522 1.253408 -1.304616 39 1 0 -2.676843 0.064418 -2.540554 40 1 0 -5.973262 -1.251264 0.893455 41 1 0 -5.064388 -0.268173 -3.178135 42 1 0 -3.651475 1.973334 2.349695 43 1 0 3.073867 -1.150459 3.224584 44 1 0 -3.096589 4.352412 -1.012873 45 1 0 5.095389 -0.820199 2.295492 46 1 0 3.125423 -0.252485 -1.463695 47 1 0 7.235800 -0.200338 1.279764 48 1 0 5.284873 0.367087 -2.500130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435876 0.000000 3 F 8.725245 4.673507 0.000000 4 O 4.519029 4.240533 6.279282 0.000000 5 N 4.940934 3.367623 6.040041 2.975324 0.000000 6 N 2.557618 5.338950 8.666482 3.075252 4.857916 7 N 5.852404 4.486153 6.283057 2.841668 1.350234 8 N 7.008056 4.507095 5.879185 4.799573 2.183507 9 N 9.328198 12.822444 15.681707 9.469520 11.213859 10 C 3.786984 2.866596 5.650573 1.406419 2.456117 11 C 2.830088 3.121635 6.345359 2.384948 3.809189 12 C 3.543305 2.883634 6.362078 2.398281 1.445064 13 C 4.970685 2.361732 4.124071 2.411323 2.822653 14 C 3.954524 4.144365 6.359654 2.806660 4.993392 15 C 1.743266 4.159511 7.806085 2.977232 4.290127 16 C 5.211657 1.351984 3.580554 3.719877 3.281600 17 C 6.197107 3.606365 3.604964 2.741443 3.625681 18 C 2.533396 6.253344 9.921478 4.310162 5.663885 19 C 6.522510 2.334001 2.340014 4.850142 4.314432 20 C 7.351996 4.101383 2.349970 4.126761 4.584700 21 C 5.785250 3.395525 5.780861 4.212847 1.338902 22 C 1.710503 5.998721 10.106731 5.029256 5.790977 23 C 7.463438 3.583633 1.340165 4.976544 4.847129 24 C 3.971399 7.626883 11.065717 5.108577 6.663512 25 C 6.971937 4.993433 6.156011 4.057452 2.083992 26 C 4.692916 8.707248 12.366986 6.458108 7.755618 27 C 4.962315 8.055331 10.994431 4.854953 6.815310 28 C 6.063773 9.978942 13.460308 7.384454 8.804393 29 C 6.276550 9.413526 12.205367 6.026016 7.985428 30 C 6.748111 10.300435 13.390771 7.202221 8.910728 31 C 8.170909 11.688257 14.642520 8.430387 10.164408 32 H 2.789480 2.395459 6.061435 3.296150 4.033319 33 H 3.236771 3.872157 7.397499 2.524839 2.072483 34 H 3.184241 2.297217 6.430253 3.339402 2.055243 35 H 4.386861 4.977077 6.911157 2.509438 5.180889 36 H 4.821285 3.963871 5.427013 3.092035 5.112414 37 H 3.910001 4.671899 7.043910 3.830665 5.900414 38 H 5.131894 4.526398 6.301617 0.971612 2.522463 39 H 6.389848 4.478999 4.486579 2.328577 3.893889 40 H 6.941122 2.573493 2.603113 5.817538 4.981780 41 H 8.299107 5.180759 2.589089 4.748945 5.409622 42 H 5.647214 2.986742 5.849017 4.864020 2.123867 43 H 2.443021 6.802062 11.063825 6.057912 6.585075 44 H 7.925300 5.986641 6.564309 4.656016 3.121572 45 H 4.422089 8.674030 12.607696 6.937787 7.945999 46 H 4.890692 7.442136 10.072958 3.956539 6.198546 47 H 6.761177 10.830501 14.451074 8.411565 9.686040 48 H 7.096984 9.892634 12.318911 6.202148 8.332563 6 7 8 9 10 6 N 0.000000 7 N 5.203569 0.000000 8 N 7.027631 2.251460 0.000000 9 N 7.588811 10.917422 13.004317 0.000000 10 C 3.205600 2.955480 4.401649 10.339601 0.000000 11 C 2.479504 4.452711 5.824444 10.008770 1.553540 12 C 3.577294 2.420385 3.593858 10.425686 1.543488 13 C 4.635811 3.280839 4.146575 11.755901 1.526516 14 C 2.980039 5.377169 6.881101 10.011588 2.539386 15 C 1.295225 4.924505 6.455506 8.844673 2.525985 16 C 5.505787 4.072580 4.242826 12.873684 2.558288 17 C 5.433156 3.599369 4.518774 12.107959 2.540433 18 C 1.375678 6.064390 7.815974 6.844687 4.389335 19 C 6.827204 4.958527 4.702702 14.156277 3.846354 20 C 6.768159 4.566023 4.954453 13.451878 3.829710 21 C 6.082307 2.197375 1.321032 12.474903 3.520630 22 C 2.309373 6.452459 7.902214 7.752019 4.739351 23 C 7.345022 5.139758 5.020256 14.392736 4.310411 24 C 2.448173 6.836272 8.748476 5.378416 5.504371 25 C 6.509101 1.320314 1.352072 12.067051 4.057547 26 C 3.733369 7.979341 9.799324 4.820154 6.777296 27 C 2.820868 6.726313 8.821307 4.820342 5.585101 28 C 4.864215 8.874912 10.783439 3.501979 7.879977 29 C 4.201976 7.762965 9.899740 3.501587 6.877082 30 C 5.055347 8.781474 10.833226 2.586246 7.927226 31 C 6.447810 9.933334 12.010562 1.159547 9.246457 32 H 3.318586 4.917354 5.905366 10.904482 2.133100 33 H 3.017015 2.715479 4.196106 9.457630 2.150742 34 H 3.976601 3.295368 3.910889 11.028337 2.193871 35 H 2.726974 5.317034 7.083999 9.206354 2.809323 36 H 4.012693 5.452313 6.765877 10.958705 2.750957 37 H 3.218443 6.383979 7.830916 10.052293 3.485460 38 H 3.789874 2.023381 4.124012 9.709550 1.926855 39 H 5.189927 3.549181 4.893206 11.388229 2.707704 40 H 7.569574 5.761362 5.183615 15.008081 4.704712 41 H 7.497509 5.173745 5.594354 13.839540 4.699343 42 H 6.385583 3.221712 2.148571 13.032767 3.915602 43 H 3.348677 7.280390 8.625023 7.722091 5.746699 44 H 7.239359 2.096531 2.144273 12.314175 4.891114 45 H 4.092816 8.329961 9.985643 5.620530 7.053240 46 H 2.439963 6.025334 8.179268 5.637052 4.822187 47 H 5.827256 9.798301 11.639239 3.483820 8.849342 48 H 4.829072 7.949769 10.151375 3.483157 7.216628 11 12 13 14 15 11 C 0.000000 12 C 2.538261 0.000000 13 C 2.516359 2.524631 0.000000 14 C 1.526104 3.890746 3.054732 0.000000 15 C 1.500198 2.875730 3.848292 2.482263 0.000000 16 C 3.167624 3.065133 1.390104 3.841069 4.484876 17 C 3.537884 3.649610 1.392188 3.572348 4.870907 18 C 3.659790 4.399846 5.860810 4.258486 2.213738 19 C 4.438093 4.369051 2.443119 4.852162 5.817124 20 C 4.712267 4.804570 2.431794 4.632813 6.126052 21 C 4.792919 2.523125 3.431994 5.994389 5.375973 22 C 3.902313 4.473314 6.137538 4.769732 2.429470 23 C 5.050425 5.066772 2.783913 5.156984 6.497496 24 C 4.919290 5.542057 6.992690 5.288986 3.573846 25 C 5.581813 3.463960 3.997687 6.491529 6.156791 26 C 6.146931 6.650595 8.278901 6.575017 4.715385 27 C 5.193179 5.839119 7.010062 5.299297 4.108911 28 C 7.333469 7.792886 9.379436 7.634544 5.959420 29 C 6.551298 7.110533 8.275927 6.562571 5.490465 30 C 7.511152 7.998018 9.382388 7.632974 6.287331 31 C 8.882769 9.326700 10.679606 8.931015 7.695742 32 H 1.090450 2.802778 2.632332 2.152734 2.109140 33 H 2.847064 1.088499 3.444204 4.169026 2.624951 34 H 2.715353 1.085435 2.893362 4.193528 3.014021 35 H 2.153161 4.160526 3.517504 1.086987 2.720170 36 H 2.163857 4.222475 2.679632 1.088664 3.432386 37 H 2.157705 4.687469 3.995091 1.088439 2.727215 38 H 3.217864 2.428098 2.676365 3.755593 3.736759 39 H 3.716919 3.897584 2.125032 3.558730 4.884484 40 H 5.155506 5.039887 3.415750 5.643633 6.467319 41 H 5.587145 5.717614 3.414063 5.322880 6.974285 42 H 4.944170 2.858984 3.758274 6.230401 5.515623 43 H 4.933962 5.328524 7.130648 5.815181 3.485490 44 H 6.436053 4.443611 4.779154 7.212016 7.011038 45 H 6.332705 6.791997 8.540395 6.898479 4.841997 46 H 4.539509 5.271520 6.172976 4.520118 3.701867 47 H 8.270724 8.677740 10.357422 8.614702 6.852852 48 H 7.011665 7.567614 8.529199 6.874317 6.119554 16 17 18 19 20 16 C 0.000000 17 C 2.366299 0.000000 18 C 6.619458 6.742672 0.000000 19 C 1.380301 2.780209 7.973681 0.000000 20 C 2.749552 1.388184 8.080626 2.420952 0.000000 21 C 3.408909 4.183564 6.835619 4.136702 4.805430 22 C 6.632972 7.218395 1.368548 7.986986 8.492462 23 C 2.357894 2.379743 8.595283 1.383342 1.382046 24 C 7.887668 7.713231 1.466501 9.230908 9.081725 25 C 4.523321 4.136422 7.347008 5.116779 4.766512 26 C 9.093793 9.064283 2.502763 10.454092 10.431431 27 C 8.085647 7.492133 2.474262 9.373503 8.857307 28 C 10.284709 10.052250 3.768351 11.635040 11.429384 29 C 9.401342 8.654489 3.750303 10.670452 10.006439 30 C 10.427177 9.873395 4.258474 11.737956 11.241318 31 C 11.769466 11.087313 5.685152 13.064145 12.443000 32 H 2.764088 3.830272 4.305617 3.982074 4.796825 33 H 4.117965 4.453815 3.630113 5.440255 5.704440 34 H 2.948308 4.201160 4.650161 4.234887 5.203402 35 H 4.559375 3.781563 4.043909 5.574556 4.940169 36 H 3.383862 2.935946 5.317710 4.158750 3.786544 37 H 4.562736 4.568011 4.300006 5.516313 5.517054 38 H 3.948516 2.841957 4.895305 4.993621 4.150264 39 H 3.343270 1.079624 6.515796 3.859790 2.142549 40 H 2.146490 3.859051 8.638994 1.078894 3.402858 41 H 3.829039 2.159470 8.836412 3.391510 1.079602 42 H 3.351757 4.696836 7.064663 4.016513 5.212188 43 H 7.545199 8.249796 2.210174 8.891023 9.512386 44 H 5.390648 4.649134 8.085143 5.855206 5.160614 45 H 9.213532 9.453569 2.732662 10.580388 10.798479 46 H 7.327347 6.539527 2.659812 8.567241 7.889975 47 H 11.211636 11.077070 4.640877 12.572486 12.454301 48 H 9.740655 8.738605 4.615016 10.951571 10.052652 21 22 23 24 25 21 C 0.000000 22 C 6.793647 0.000000 23 C 4.761519 8.801835 0.000000 24 C 7.893856 2.531873 9.737083 0.000000 25 C 2.087154 7.657011 5.200843 8.120335 0.000000 26 C 8.924134 3.018897 11.035420 1.399015 9.225293 27 C 8.120699 3.763990 9.686000 1.398795 8.008198 28 C 10.003839 4.398214 12.130577 2.417347 10.102292 29 C 9.291774 4.942961 10.911668 2.418135 8.999900 30 C 10.174487 5.201924 12.078860 2.792170 10.003203 31 C 11.428376 6.605153 13.343050 4.218869 11.114721 32 H 4.767337 4.222249 4.830045 5.677537 5.908387 33 H 3.238291 3.780516 6.088665 4.659558 3.880281 34 H 2.642101 4.405801 5.188176 5.935462 4.126565 35 H 6.315587 4.846014 5.702369 4.824675 6.493683 36 H 5.972901 5.788743 4.298088 6.343184 6.424930 37 H 6.863838 4.692786 5.911056 5.328967 7.510018 38 H 3.744734 5.590650 5.039283 5.597708 3.221894 39 H 4.670040 7.181919 3.362986 7.316026 4.215501 40 H 4.587520 8.504825 2.156385 9.959859 5.814008 41 H 5.637134 9.353782 2.136984 9.738560 5.275130 42 H 1.077120 6.821411 4.896572 8.235936 3.143564 43 H 7.508405 1.076316 9.769173 2.937782 8.439443 44 H 3.128036 8.504392 5.725287 8.730478 1.077063 45 H 9.026012 2.721150 11.281633 2.156339 9.546396 46 H 7.529778 4.025416 8.782113 2.139461 7.312392 47 H 10.843578 5.056686 13.118432 3.396918 11.000842 48 H 9.654491 5.881098 11.059831 3.398047 9.147227 26 27 28 29 30 26 C 0.000000 27 C 2.409339 0.000000 28 C 1.381122 2.782352 0.000000 29 C 2.783100 1.381959 2.421789 0.000000 30 C 2.404908 2.404235 1.399047 1.397799 0.000000 31 C 3.708771 3.708901 2.447014 2.446675 1.426699 32 H 6.797892 6.118869 8.059080 7.493013 8.367006 33 H 5.713715 4.996460 6.819666 6.229209 7.046075 34 H 6.933986 6.442071 8.168921 7.754765 8.535405 35 H 6.170929 4.581653 7.097334 5.762059 6.926012 36 H 7.647634 6.273879 8.689245 7.502538 8.629516 37 H 6.506213 5.470909 7.581796 6.710063 7.674186 38 H 6.901074 5.288043 7.764376 6.366930 7.535100 39 H 8.695726 6.917005 9.575851 7.987309 9.264644 40 H 11.126214 10.208142 12.355613 11.532380 12.546062 41 H 11.113454 9.381378 12.036615 10.450618 11.738923 42 H 9.200283 8.618524 10.359124 9.844694 10.656554 43 H 2.910219 4.306161 4.242429 5.303992 5.280971 44 H 9.838951 8.477767 10.614606 9.361329 10.398723 45 H 1.080657 3.394066 2.125708 3.863688 3.379062 46 H 3.383249 1.079617 3.861876 2.141103 3.387158 47 H 2.140222 3.862579 1.080240 3.399901 2.152138 48 H 3.863475 2.141674 3.400047 1.080388 2.150830 31 32 33 34 35 31 C 0.000000 32 H 9.763700 0.000000 33 H 8.363482 3.319538 0.000000 34 H 9.904692 2.561643 1.772618 0.000000 35 H 8.161602 3.051416 4.245059 4.685748 0.000000 36 H 9.898794 2.502489 4.719924 4.513105 1.770780 37 H 8.971987 2.478405 4.894559 4.821551 1.768292 38 H 8.706903 4.021947 2.545328 3.482215 3.453374 39 H 10.410400 4.277223 4.488140 4.651947 3.446426 40 H 13.898717 4.518135 6.118569 4.702070 6.458186 41 H 12.876032 5.765541 6.552092 6.204915 5.485993 42 H 11.956573 4.685776 3.630239 2.540322 6.707608 43 H 6.613882 5.156052 4.594626 5.165055 5.904507 44 H 11.422736 6.842622 4.767521 5.174550 7.102484 45 H 4.570613 6.832192 5.881509 6.911007 6.652534 46 H 4.584776 5.547303 4.544450 5.975259 3.700688 47 H 2.667659 8.936228 7.687640 8.987317 8.122061 48 H 2.667181 8.016254 6.740296 8.310988 5.962494 36 37 38 39 40 36 H 0.000000 37 H 1.767672 0.000000 38 H 3.934760 4.792160 0.000000 39 H 3.059489 4.606804 2.380777 0.000000 40 H 4.980895 6.185437 5.965318 4.938605 0.000000 41 H 4.435811 6.200824 4.705074 2.493492 4.286067 42 H 6.207451 6.988961 4.557182 5.339326 4.231945 43 H 6.830990 5.666842 6.564847 8.233067 9.343171 44 H 7.102117 8.264493 3.738750 4.571312 6.581073 45 H 7.978507 6.749632 7.397715 9.196602 11.165418 46 H 5.422193 4.826983 4.418526 5.909852 9.451973 47 H 9.681786 8.507607 8.777349 10.626637 13.256432 48 H 7.726572 7.093651 6.483511 7.967569 11.869334 41 42 43 44 45 41 H 0.000000 42 H 6.130056 0.000000 43 H 10.392518 7.466842 0.000000 44 H 5.469041 4.156293 9.290433 0.000000 45 H 11.553632 9.182287 2.249186 10.237660 0.000000 46 H 8.367351 8.088422 4.773780 7.753822 4.281887 47 H 13.083276 11.153580 4.691134 11.521371 2.448936 48 H 10.390883 10.293646 6.321696 9.399130 4.944042 46 47 48 46 H 0.000000 47 H 4.942114 0.000000 48 H 2.474124 4.291351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899823 0.0620860 0.0603331 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6271013997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5872816089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000458 0.000650 0.001019 Rot= 1.000000 -0.000218 0.000005 -0.000008 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3648 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 809 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914756 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 0.000040645 -0.000006055 0.000012187 2 9 0.000055169 -0.000016142 -0.000031405 3 9 -0.000044260 -0.000007456 -0.000017130 4 8 0.000020527 0.000030604 0.000007668 5 7 -0.000043293 0.000022840 0.000013737 6 7 -0.000009027 0.000062801 -0.000053953 7 7 -0.000022645 -0.000029287 0.000011360 8 7 -0.000056091 0.000056956 0.000007835 9 7 0.000040550 0.000020947 -0.000008272 10 6 -0.000040591 -0.000008282 0.000019113 11 6 0.000000476 -0.000019901 -0.000011648 12 6 0.000010610 -0.000031841 -0.000015869 13 6 0.000027413 -0.000003042 0.000044984 14 6 0.000004505 0.000026830 0.000043179 15 6 -0.000013194 -0.000047142 -0.000003503 16 6 0.000038729 0.000017074 -0.000021628 17 6 -0.000006689 -0.000004889 -0.000009015 18 6 0.000060017 0.000017694 0.000001511 19 6 -0.000062554 -0.000010221 -0.000040751 20 6 0.000007076 0.000018987 -0.000017677 21 6 0.000035152 -0.000046000 -0.000015623 22 6 -0.000040048 -0.000024389 -0.000019741 23 6 0.000059058 -0.000005341 0.000077769 24 6 -0.000058591 0.000004166 -0.000032712 25 6 0.000044393 -0.000000227 -0.000011437 26 6 -0.000025009 0.000006156 0.000018947 27 6 0.000001350 -0.000048869 0.000087641 28 6 0.000052298 0.000013215 -0.000032298 29 6 0.000019816 0.000023839 -0.000052693 30 6 0.000002507 -0.000001030 0.000046518 31 6 -0.000047440 -0.000018089 -0.000001880 32 1 -0.000011923 0.000028929 0.000001238 33 1 -0.000000558 -0.000013338 -0.000010750 34 1 -0.000012930 0.000003397 0.000048222 35 1 -0.000000648 -0.000005550 -0.000007310 36 1 -0.000011393 0.000003019 -0.000011607 37 1 0.000001550 -0.000004439 0.000002561 38 1 0.000010780 0.000007739 -0.000004145 39 1 -0.000014823 -0.000005298 -0.000010630 40 1 0.000008565 -0.000001648 0.000001433 41 1 0.000009136 -0.000000735 0.000003398 42 1 0.000007719 -0.000006819 -0.000001054 43 1 -0.000016168 -0.000018800 0.000001565 44 1 -0.000007176 0.000002494 0.000010320 45 1 0.000009959 0.000013476 -0.000014238 46 1 -0.000006289 0.000005729 -0.000014661 47 1 -0.000012110 -0.000000247 -0.000004648 48 1 -0.000004546 -0.000001813 0.000015092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087641 RMS 0.000027243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117771 RMS 0.000021768 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= -1.66D-06 DEPred=-1.49D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.4853D-01 7.4488D-02 Trust test= 1.11D+00 RLast= 2.48D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00401 0.00465 0.00607 0.00816 Eigenvalues --- 0.00970 0.01082 0.01326 0.01552 0.01713 Eigenvalues --- 0.01734 0.01765 0.01781 0.01851 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 0.02373 0.02451 0.02526 0.02571 Eigenvalues --- 0.02622 0.03155 0.03986 0.04726 0.04867 Eigenvalues --- 0.05499 0.05666 0.05691 0.05749 0.05934 Eigenvalues --- 0.06715 0.06925 0.07965 0.09264 0.12873 Eigenvalues --- 0.15468 0.15599 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16012 0.16060 0.16485 0.16821 Eigenvalues --- 0.17826 0.18453 0.18990 0.22021 0.22363 Eigenvalues --- 0.22416 0.22823 0.23174 0.23575 0.23939 Eigenvalues --- 0.24159 0.24523 0.24766 0.24930 0.24989 Eigenvalues --- 0.24998 0.25084 0.25324 0.25480 0.26526 Eigenvalues --- 0.27402 0.28190 0.29138 0.29667 0.30479 Eigenvalues --- 0.31547 0.32582 0.33460 0.33872 0.34895 Eigenvalues --- 0.34956 0.34979 0.35089 0.35256 0.35811 Eigenvalues --- 0.35867 0.35933 0.35940 0.36020 0.36060 Eigenvalues --- 0.36143 0.36224 0.36337 0.36463 0.36490 Eigenvalues --- 0.36807 0.40554 0.41348 0.42151 0.42909 Eigenvalues --- 0.43468 0.44295 0.45960 0.46142 0.46899 Eigenvalues --- 0.47157 0.47354 0.47910 0.48047 0.48301 Eigenvalues --- 0.48635 0.49027 0.49503 0.51468 0.52521 Eigenvalues --- 0.53267 0.53713 0.55736 0.57762 0.60838 Eigenvalues --- 0.65071 0.66123 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.00446843D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26247 0.38127 -0.06327 -0.73790 -0.07646 RFO-DIIS coefs: 0.19324 -0.04651 0.02960 0.02842 0.02916 Iteration 1 RMS(Cart)= 0.00479872 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001282 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 3.29429 0.00000 0.00067 -0.00031 0.00036 3.29465 R2 3.23238 -0.00005 0.00003 -0.00010 -0.00007 3.23231 R3 2.55488 -0.00001 0.00014 -0.00007 0.00007 2.55495 R4 2.53254 0.00005 -0.00030 0.00018 -0.00011 2.53243 R5 2.65775 0.00003 -0.00034 0.00024 -0.00011 2.65764 R6 1.83608 0.00000 -0.00010 0.00009 -0.00001 1.83607 R7 2.55157 -0.00002 -0.00024 0.00014 -0.00011 2.55146 R8 2.73078 0.00003 -0.00044 0.00038 -0.00007 2.73071 R9 2.53016 -0.00002 0.00028 -0.00021 0.00008 2.53023 R10 2.44762 0.00004 -0.00019 0.00011 -0.00009 2.44753 R11 2.59966 0.00003 0.00018 -0.00008 0.00010 2.59976 R12 2.49503 -0.00000 0.00002 -0.00000 0.00001 2.49505 R13 2.49639 0.00006 -0.00024 0.00021 -0.00003 2.49636 R14 2.55505 0.00002 0.00014 -0.00009 0.00005 2.55510 R15 2.19123 0.00004 0.00006 -0.00002 0.00004 2.19126 R16 2.93577 -0.00002 0.00043 -0.00024 0.00020 2.93596 R17 2.91677 -0.00002 -0.00025 0.00016 -0.00009 2.91668 R18 2.88470 -0.00007 0.00043 -0.00045 -0.00002 2.88468 R19 2.88392 -0.00004 0.00014 -0.00018 -0.00004 2.88388 R20 2.83496 -0.00002 0.00001 -0.00005 -0.00004 2.83492 R21 2.06065 -0.00000 -0.00002 0.00000 -0.00002 2.06063 R22 2.05696 -0.00000 -0.00000 -0.00001 -0.00001 2.05696 R23 2.05118 0.00004 -0.00017 0.00017 0.00001 2.05118 R24 2.62692 -0.00008 -0.00011 -0.00004 -0.00015 2.62677 R25 2.63085 0.00001 0.00037 -0.00025 0.00013 2.63098 R26 2.05411 -0.00000 0.00005 -0.00004 0.00001 2.05412 R27 2.05728 0.00001 -0.00016 0.00012 -0.00004 2.05724 R28 2.05685 0.00001 -0.00007 0.00006 -0.00001 2.05685 R29 2.60839 0.00003 -0.00015 0.00012 -0.00002 2.60837 R30 2.62329 -0.00001 -0.00014 0.00006 -0.00008 2.62321 R31 2.04019 -0.00000 -0.00006 0.00005 -0.00001 2.04019 R32 2.58618 0.00001 -0.00010 0.00006 -0.00004 2.58615 R33 2.77129 -0.00003 0.00015 -0.00015 -0.00000 2.77128 R34 2.61414 -0.00004 0.00019 -0.00016 0.00002 2.61416 R35 2.03881 -0.00000 0.00007 -0.00005 0.00001 2.03883 R36 2.61169 0.00003 0.00014 -0.00004 0.00010 2.61178 R37 2.04015 -0.00001 0.00008 -0.00007 0.00001 2.04017 R38 2.03546 -0.00001 -0.00007 0.00004 -0.00003 2.03544 R39 2.03394 -0.00001 0.00006 -0.00007 -0.00000 2.03394 R40 2.64375 0.00002 0.00009 -0.00004 0.00005 2.64380 R41 2.64334 -0.00005 0.00043 -0.00039 0.00004 2.64338 R42 2.03535 -0.00000 -0.00006 0.00004 -0.00001 2.03534 R43 2.60994 0.00003 -0.00012 0.00013 0.00001 2.60996 R44 2.04215 -0.00002 -0.00005 0.00001 -0.00004 2.04210 R45 2.61152 0.00003 -0.00022 0.00019 -0.00002 2.61150 R46 2.04018 0.00001 -0.00017 0.00013 -0.00004 2.04014 R47 2.64382 -0.00003 0.00026 -0.00024 0.00002 2.64384 R48 2.04136 -0.00001 0.00002 -0.00004 -0.00001 2.04134 R49 2.64146 0.00001 0.00009 -0.00007 0.00002 2.64148 R50 2.04164 -0.00002 0.00007 -0.00008 -0.00001 2.04163 R51 2.69607 -0.00000 -0.00024 0.00016 -0.00007 2.69600 A1 1.56032 -0.00001 -0.00015 0.00004 -0.00011 1.56021 A2 1.86432 0.00002 -0.00069 0.00072 0.00003 1.86435 A3 2.09314 -0.00003 -0.00030 0.00025 -0.00005 2.09308 A4 1.91282 -0.00000 0.00023 -0.00029 -0.00005 1.91277 A5 2.26824 0.00003 0.00023 -0.00001 0.00022 2.26845 A6 1.95343 -0.00003 0.00011 -0.00008 0.00003 1.95346 A7 1.79039 0.00002 -0.00040 0.00045 0.00004 1.79043 A8 1.79178 -0.00003 -0.00031 0.00024 -0.00008 1.79170 A9 1.87202 0.00001 -0.00009 0.00008 -0.00001 1.87201 A10 1.89703 -0.00003 -0.00020 0.00034 0.00014 1.89717 A11 1.92920 0.00004 0.00049 -0.00022 0.00027 1.92948 A12 1.92135 0.00004 -0.00013 0.00018 0.00005 1.92140 A13 1.91227 -0.00005 -0.00022 -0.00005 -0.00027 1.91200 A14 1.93105 -0.00001 0.00014 -0.00031 -0.00017 1.93088 A15 1.93883 0.00001 0.00002 -0.00000 0.00002 1.93885 A16 1.94793 0.00002 -0.00028 0.00025 -0.00003 1.94789 A17 1.85424 -0.00002 -0.00028 0.00010 -0.00018 1.85407 A18 1.92357 -0.00002 -0.00023 0.00009 -0.00014 1.92344 A19 1.91279 0.00000 0.00026 -0.00015 0.00011 1.91290 A20 1.88424 0.00001 0.00053 -0.00030 0.00023 1.88447 A21 1.92852 -0.00004 -0.00046 0.00037 -0.00009 1.92843 A22 1.90172 0.00002 -0.00010 0.00011 0.00001 1.90172 A23 1.88102 0.00000 0.00033 -0.00026 0.00007 1.88109 A24 1.89127 -0.00001 0.00040 -0.00032 0.00008 1.89135 A25 1.95391 0.00004 -0.00008 0.00009 0.00001 1.95393 A26 1.90683 -0.00001 -0.00011 0.00002 -0.00008 1.90674 A27 2.13855 -0.00012 0.00015 -0.00025 -0.00010 2.13845 A28 2.11082 0.00011 0.00000 0.00012 0.00012 2.11094 A29 2.03381 0.00001 -0.00015 0.00013 -0.00002 2.03379 A30 1.91693 0.00001 0.00016 -0.00010 0.00006 1.91699 A31 1.93001 -0.00000 -0.00004 0.00002 -0.00002 1.92999 A32 1.92171 -0.00001 -0.00013 0.00007 -0.00007 1.92164 A33 1.90169 -0.00001 0.00010 -0.00004 0.00005 1.90175 A34 1.89805 -0.00000 -0.00005 0.00001 -0.00004 1.89801 A35 1.89493 0.00000 -0.00003 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1.92589 0.00002 0.00003 0.00004 0.00007 1.92597 A55 2.14141 -0.00002 -0.00029 0.00008 -0.00021 2.14120 A56 2.21586 0.00000 0.00026 -0.00012 0.00014 2.21600 A57 1.92397 0.00003 0.00019 -0.00003 0.00016 1.92413 A58 2.10794 -0.00003 -0.00010 -0.00008 -0.00018 2.10776 A59 2.25127 0.00001 -0.00009 0.00011 0.00002 2.25129 A60 2.06722 0.00000 0.00007 -0.00003 0.00004 2.06727 A61 2.08324 -0.00001 0.00009 -0.00006 0.00003 2.08327 A62 2.13272 0.00001 -0.00016 0.00009 -0.00007 2.13265 A63 2.12400 0.00002 -0.00034 0.00033 -0.00001 2.12399 A64 2.08412 -0.00000 0.00023 -0.00017 0.00006 2.08418 A65 2.07506 -0.00002 0.00011 -0.00015 -0.00005 2.07502 A66 2.00369 0.00000 0.00045 -0.00044 0.00001 2.00370 A67 2.12309 0.00001 -0.00031 0.00031 0.00000 2.12309 A68 2.15639 -0.00001 -0.00014 0.00013 -0.00002 2.15638 A69 2.10838 0.00001 -0.00008 0.00010 0.00003 2.10841 A70 2.09932 0.00001 0.00014 -0.00005 0.00009 2.09941 A71 2.07546 -0.00002 -0.00006 -0.00005 -0.00011 2.07535 A72 2.10875 0.00002 -0.00001 0.00005 0.00005 2.10880 A73 2.07347 -0.00000 0.00015 -0.00012 0.00003 2.07350 A74 2.10097 -0.00002 -0.00014 0.00006 -0.00008 2.10089 A75 2.09036 -0.00001 -0.00011 0.00008 -0.00003 2.09034 A76 2.09989 -0.00000 -0.00008 0.00007 -0.00001 2.09989 A77 2.09292 0.00001 0.00019 -0.00016 0.00003 2.09295 A78 2.08991 -0.00001 -0.00017 0.00014 -0.00003 2.08989 A79 2.10085 -0.00000 -0.00002 0.00001 -0.00001 2.10084 A80 2.09242 0.00001 0.00019 -0.00015 0.00004 2.09246 A81 2.09389 0.00000 0.00026 -0.00023 0.00003 2.09392 A82 2.09412 0.00000 -0.00021 0.00014 -0.00007 2.09405 A83 2.09517 -0.00000 -0.00005 0.00009 0.00004 2.09521 A84 3.14205 -0.00002 0.00101 -0.00068 0.00033 3.14238 A85 3.14212 -0.00001 -0.00027 0.00023 -0.00004 3.14208 D1 0.00571 -0.00000 -0.00013 0.00028 0.00015 0.00585 D2 -3.13071 -0.00000 -0.00049 0.00059 0.00009 -3.13062 D3 -0.00512 0.00000 -0.00007 -0.00010 -0.00017 -0.00529 D4 3.13529 0.00001 0.00087 -0.00017 0.00071 3.13599 D5 -2.89001 -0.00002 0.00004 -0.00026 -0.00021 -2.89023 D6 -0.81315 0.00002 -0.00026 0.00018 -0.00008 -0.81323 D7 1.30933 0.00001 0.00008 -0.00012 -0.00003 1.30929 D8 3.02618 0.00002 0.00123 -0.00034 0.00089 3.02707 D9 0.01436 0.00001 0.00010 -0.00002 0.00008 0.01444 D10 -1.01133 0.00002 -0.00061 0.00047 -0.00013 -1.01146 D11 1.06471 -0.00001 -0.00045 0.00037 -0.00008 1.06463 D12 3.13192 -0.00001 -0.00045 0.00031 -0.00014 3.13178 D13 1.97054 0.00002 0.00077 0.00006 0.00083 1.97138 D14 -2.23660 -0.00001 0.00093 -0.00004 0.00088 -2.23572 D15 -0.16940 -0.00001 0.00093 -0.00011 0.00083 -0.16857 D16 -0.02074 -0.00001 -0.00000 -0.00010 -0.00011 -0.02085 D17 3.12714 -0.00000 -0.00034 0.00016 -0.00018 3.12697 D18 -3.01550 -0.00001 -0.00123 0.00024 -0.00099 -3.01649 D19 0.13239 -0.00000 -0.00156 0.00050 -0.00106 0.13133 D20 -0.00455 0.00001 0.00028 -0.00037 -0.00008 -0.00464 D21 3.13165 0.00000 0.00067 -0.00069 -0.00002 3.13163 D22 0.00046 -0.00001 -0.00034 0.00029 -0.00005 0.00041 D23 -3.13740 -0.00001 -0.00032 -0.00007 -0.00039 -3.13779 D24 -0.00374 -0.00001 -0.00018 0.00014 -0.00003 -0.00377 D25 3.13248 -0.00000 0.00021 -0.00021 0.00000 3.13248 D26 0.01704 0.00001 -0.00010 0.00018 0.00008 0.01712 D27 -3.13119 -0.00000 0.00025 -0.00009 0.00015 -3.13103 D28 -0.00816 0.00000 0.00018 -0.00020 -0.00003 -0.00818 D29 3.13893 -0.00000 -0.00022 0.00015 -0.00007 3.13886 D30 -0.92438 -0.00002 -0.00115 0.00007 -0.00109 -0.92546 D31 1.23001 -0.00003 -0.00163 0.00036 -0.00128 1.22874 D32 -3.00348 -0.00002 -0.00130 0.00019 -0.00112 -3.00460 D33 -2.98551 -0.00001 -0.00079 -0.00048 -0.00128 -2.98678 D34 -0.83111 -0.00002 -0.00127 -0.00019 -0.00147 -0.83258 D35 1.21858 -0.00001 -0.00095 -0.00036 -0.00131 1.21727 D36 1.17030 0.00000 -0.00074 -0.00018 -0.00091 1.16938 D37 -2.95850 -0.00000 -0.00122 0.00011 -0.00110 -2.95960 D38 -0.90880 0.00001 -0.00089 -0.00006 -0.00095 -0.90975 D39 1.28827 -0.00001 0.00053 -0.00014 0.00039 1.28866 D40 -0.79410 0.00000 0.00067 -0.00029 0.00038 -0.79372 D41 -2.89818 -0.00001 0.00058 -0.00016 0.00043 -2.89775 D42 -2.94928 0.00001 0.00023 0.00026 0.00049 -2.94879 D43 1.25153 0.00002 0.00038 0.00010 0.00049 1.25202 D44 -0.85254 0.00001 0.00029 0.00024 0.00053 -0.85201 D45 -0.83309 -0.00003 -0.00004 0.00011 0.00007 -0.83302 D46 -2.91546 -0.00002 0.00011 -0.00005 0.00006 -2.91540 D47 1.26365 -0.00003 0.00002 0.00009 0.00011 1.26376 D48 -3.03864 -0.00001 0.00000 -0.00005 -0.00005 -3.03869 D49 0.10254 -0.00000 0.00050 -0.00026 0.00024 0.10278 D50 1.18518 -0.00002 -0.00005 0.00001 -0.00004 1.18514 D51 -1.95682 -0.00001 0.00045 -0.00020 0.00025 -1.95657 D52 -0.93637 -0.00003 0.00017 0.00002 0.00019 -0.93618 D53 2.20481 -0.00002 0.00067 -0.00018 0.00048 2.20529 D54 1.12597 0.00001 0.00017 -0.00016 0.00001 1.12598 D55 -0.97345 0.00001 -0.00003 -0.00005 -0.00009 -0.97354 D56 -3.06754 0.00001 0.00011 -0.00016 -0.00005 -3.06758 D57 -1.04230 -0.00000 0.00067 -0.00053 0.00014 -1.04217 D58 3.14146 -0.00000 0.00047 -0.00043 0.00004 3.14150 D59 1.04737 -0.00000 0.00062 -0.00054 0.00008 1.04746 D60 -3.11356 -0.00001 -0.00001 -0.00013 -0.00013 -3.11369 D61 1.07020 -0.00001 -0.00020 -0.00002 -0.00023 1.06998 D62 -1.02388 -0.00000 -0.00006 -0.00013 -0.00019 -1.02407 D63 1.84497 0.00000 -0.00190 0.00036 -0.00154 1.84343 D64 -1.29085 0.00001 -0.00231 0.00071 -0.00160 -1.29245 D65 -2.27519 0.00001 -0.00224 0.00060 -0.00164 -2.27683 D66 0.87217 0.00001 -0.00264 0.00094 -0.00170 0.87047 D67 -0.18654 0.00001 -0.00173 0.00028 -0.00145 -0.18799 D68 2.96081 0.00001 -0.00214 0.00063 -0.00151 2.95931 D69 0.00570 -0.00001 0.00050 -0.00032 0.00019 0.00589 D70 3.13859 0.00000 0.00030 -0.00005 0.00025 3.13884 D71 -3.13550 -0.00002 0.00002 -0.00012 -0.00009 -3.13559 D72 -0.00261 -0.00001 -0.00018 0.00015 -0.00003 -0.00264 D73 -3.14050 -0.00000 -0.00051 0.00028 -0.00023 -3.14073 D74 0.00747 -0.00000 -0.00082 0.00055 -0.00027 0.00720 D75 0.00071 0.00001 -0.00004 0.00008 0.00004 0.00075 D76 -3.13450 0.00001 -0.00035 0.00035 0.00000 -3.13450 D77 3.13565 0.00002 0.00009 0.00000 0.00009 3.13574 D78 -0.00309 0.00001 0.00000 0.00005 0.00006 -0.00303 D79 0.00263 -0.00000 0.00029 -0.00026 0.00003 0.00266 D80 -3.13611 -0.00000 0.00021 -0.00021 -0.00000 -3.13611 D81 0.00101 -0.00001 0.00014 -0.00019 -0.00005 0.00096 D82 -3.14072 0.00000 0.00002 0.00005 0.00006 -3.14066 D83 3.13610 -0.00001 0.00045 -0.00046 -0.00001 3.13609 D84 -0.00564 0.00000 0.00033 -0.00023 0.00011 -0.00553 D85 0.00382 0.00000 0.00024 -0.00008 0.00016 0.00399 D86 -3.13646 -0.00001 -0.00080 -0.00000 -0.00080 -3.13726 D87 3.14135 0.00001 0.00022 0.00031 0.00053 -3.14131 D88 0.00107 -0.00000 -0.00082 0.00039 -0.00044 0.00063 D89 -3.04509 -0.00003 -0.00529 -0.00029 -0.00558 -3.05068 D90 0.09649 -0.00003 -0.00510 -0.00062 -0.00573 0.09077 D91 0.10072 -0.00003 -0.00526 -0.00070 -0.00596 0.09476 D92 -3.04088 -0.00004 -0.00508 -0.00103 -0.00611 -3.04699 D93 -3.14128 -0.00000 -0.00009 0.00002 -0.00007 -3.14135 D94 -0.00073 0.00000 -0.00017 0.00014 -0.00004 -0.00077 D95 -0.00256 0.00000 -0.00001 -0.00003 -0.00004 -0.00260 D96 3.13798 0.00001 -0.00009 0.00009 -0.00001 3.13798 D97 3.13953 0.00000 -0.00011 0.00020 0.00008 3.13962 D98 -0.00101 -0.00000 -0.00003 0.00008 0.00005 -0.00096 D99 -0.00192 -0.00000 0.00001 -0.00004 -0.00003 -0.00195 D100 3.14073 -0.00001 0.00009 -0.00015 -0.00007 3.14066 D101 -3.13811 -0.00001 -0.00002 -0.00031 -0.00032 -3.13843 D102 0.01052 -0.00001 -0.00049 -0.00021 -0.00070 0.00982 D103 0.00349 -0.00000 -0.00020 0.00002 -0.00018 0.00331 D104 -3.13107 -0.00000 -0.00068 0.00012 -0.00056 -3.13163 D105 3.13919 0.00001 0.00003 0.00026 0.00029 3.13948 D106 -0.00060 0.00000 0.00006 0.00018 0.00024 -0.00036 D107 -0.00241 0.00000 0.00021 -0.00006 0.00015 -0.00226 D108 3.14099 -0.00000 0.00024 -0.00014 0.00010 3.14109 D109 -0.00231 0.00000 0.00008 0.00001 0.00009 -0.00222 D110 -3.14017 0.00000 -0.00011 0.00004 -0.00007 -3.14024 D111 3.13234 0.00000 0.00055 -0.00008 0.00046 3.13280 D112 -0.00552 0.00000 0.00036 -0.00005 0.00030 -0.00522 D113 0.00017 0.00000 -0.00009 0.00007 -0.00002 0.00015 D114 -3.14044 -0.00000 -0.00013 -0.00002 -0.00015 -3.14059 D115 3.13993 0.00000 -0.00012 0.00014 0.00003 3.13995 D116 -0.00068 -0.00000 -0.00016 0.00006 -0.00010 -0.00078 D117 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00005 D118 -3.13982 0.00000 -0.00004 0.00004 0.00001 -3.13982 D119 3.13789 0.00000 0.00024 -0.00004 0.00020 3.13809 D120 -0.00194 0.00000 0.00015 0.00001 0.00016 -0.00178 D121 0.00105 -0.00000 -0.00004 -0.00003 -0.00007 0.00097 D122 3.14089 -0.00000 0.00004 -0.00008 -0.00004 3.14085 D123 -3.14152 0.00000 0.00000 0.00005 0.00006 -3.14147 D124 -0.00169 0.00000 0.00009 -0.00000 0.00009 -0.00160 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.031197 0.000006 NO RMS Displacement 0.004799 0.000004 NO Predicted change in Energy=-7.125267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747030 -1.557077 2.604725 2 9 0 -3.559957 -0.949261 1.730994 3 9 0 -6.920939 -0.960370 -1.516415 4 8 0 -0.781110 0.321169 -1.209023 5 7 0 -2.191635 1.986660 0.813402 6 7 0 1.565339 -1.042675 0.236645 7 7 0 -1.983541 2.728603 -0.295288 8 7 0 -3.807880 3.454902 0.806314 9 7 0 8.663708 0.762447 -1.749867 10 6 0 -1.503374 -0.181667 -0.112051 11 6 0 -0.862771 -1.542626 0.276828 12 6 0 -1.381643 0.815597 1.059637 13 6 0 -2.967686 -0.394920 -0.486929 14 6 0 -0.773390 -2.472253 -0.930122 15 6 0 0.493505 -1.359291 0.891180 16 6 0 -3.930060 -0.771014 0.442890 17 6 0 -3.404445 -0.218013 -1.797015 18 6 0 2.658705 -0.931822 1.064235 19 6 0 -5.260542 -0.967539 0.132413 20 6 0 -4.730654 -0.405014 -2.161892 21 6 0 -3.287901 2.422900 1.446380 22 6 0 2.399627 -1.173943 2.386024 23 6 0 -5.635355 -0.776953 -1.185487 24 6 0 3.955734 -0.573314 0.481302 25 6 0 -2.977890 3.596139 -0.251674 26 6 0 5.125169 -0.549252 1.248868 27 6 0 4.031787 -0.246231 -0.876607 28 6 0 6.336529 -0.205243 0.681611 29 6 0 5.238405 0.098360 -1.455494 30 6 0 6.399391 0.121203 -0.677377 31 6 0 7.648663 0.475113 -1.268501 32 1 0 -1.516636 -1.983065 1.030174 33 1 0 -0.339566 1.118060 1.145728 34 1 0 -1.706445 0.379510 1.999055 35 1 0 -0.100099 -2.050121 -1.671766 36 1 0 -1.754784 -2.609674 -1.380813 37 1 0 -0.392507 -3.445288 -0.625452 38 1 0 -1.025557 1.256970 -1.301446 39 1 0 -2.675455 0.067679 -2.540341 40 1 0 -5.972986 -1.254734 0.890020 41 1 0 -5.062181 -0.266875 -3.180011 42 1 0 -3.655631 1.970085 2.351859 43 1 0 3.074452 -1.148335 3.224122 44 1 0 -3.099740 4.354431 -1.006785 45 1 0 5.093949 -0.806864 2.297882 46 1 0 3.128593 -0.265708 -1.467698 47 1 0 7.234845 -0.190446 1.281372 48 1 0 5.288526 0.350578 -2.504827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436551 0.000000 3 F 8.725687 4.673541 0.000000 4 O 4.517488 4.240246 6.279676 0.000000 5 N 4.939905 3.366588 6.039814 2.975507 0.000000 6 N 2.557742 5.339520 8.665847 3.075037 4.860491 7 N 5.850910 4.485264 6.283118 2.841917 1.350176 8 N 7.007240 4.507011 5.880547 4.800333 2.183582 9 N 9.328261 12.824365 15.681321 9.470578 11.220852 10 C 3.786416 2.866278 5.650542 1.406363 2.455974 11 C 2.830330 3.121137 6.344773 2.384985 3.809153 12 C 3.542334 2.882793 6.361910 2.398315 1.445028 13 C 4.970719 2.361623 4.124049 2.411497 2.822241 14 C 3.955296 4.143188 6.357821 2.807322 4.993316 15 C 1.743454 4.159804 7.805743 2.976482 4.290852 16 C 5.212159 1.352021 3.580515 3.719888 3.280880 17 C 6.197028 3.606349 3.604936 2.741959 3.625710 18 C 2.533487 6.254330 9.921197 4.309295 5.666238 19 C 6.523098 2.334049 2.340001 4.850312 4.313841 20 C 7.352068 4.101378 2.349981 4.127250 4.584659 21 C 5.784691 3.395068 5.781318 4.213364 1.338942 22 C 1.710467 5.999683 10.106809 5.027605 5.791566 23 C 7.463856 3.583689 1.340105 4.976959 4.846889 24 C 3.971460 7.628151 11.065383 5.108326 6.667376 25 C 6.970629 4.993038 6.157027 4.058051 2.083988 26 C 4.692777 8.707690 12.366265 6.456237 7.756036 27 C 4.962622 8.057818 10.994615 4.857616 6.824435 28 C 6.063689 9.979740 13.459644 7.383252 8.806327 29 C 6.276806 9.416071 12.205502 6.028678 7.994940 30 C 6.748185 10.302173 13.390481 7.202933 8.916730 31 C 8.170937 11.690123 14.642246 8.431388 10.171064 32 H 2.790136 2.394799 6.061148 3.296134 4.032534 33 H 3.235077 3.871340 7.397388 2.524846 2.072454 34 H 3.183825 2.296301 6.429989 3.339373 2.055265 35 H 4.387379 4.976072 6.909092 2.510165 5.181331 36 H 4.821986 3.962193 5.424735 3.093121 5.111919 37 H 3.911257 4.670732 7.041950 3.831158 5.900273 38 H 5.130213 4.526183 6.302249 0.971606 2.522849 39 H 6.389439 4.478930 4.486585 2.329207 3.894119 40 H 6.941919 2.573569 2.603113 5.817648 4.981076 41 H 8.299080 5.180762 2.589105 4.749543 5.409788 42 H 5.646967 2.986169 5.849218 4.864327 2.123772 43 H 2.442870 6.803268 11.064170 6.056202 6.585699 44 H 7.923798 5.986350 6.565699 4.656624 3.121551 45 H 4.421840 8.673623 12.606742 6.934491 7.942744 46 H 4.891227 7.445508 10.073630 3.961959 6.211393 47 H 6.760967 10.830776 14.450142 8.409480 9.685933 48 H 7.097313 9.895829 12.319358 6.206486 8.345072 6 7 8 9 10 6 N 0.000000 7 N 5.205770 0.000000 8 N 7.030235 2.251499 0.000000 9 N 7.588909 10.924536 13.012451 0.000000 10 C 3.206232 2.955302 4.402133 10.341342 0.000000 11 C 2.479371 4.452734 5.824887 10.008729 1.553643 12 C 3.579832 2.420267 3.593985 10.430974 1.543440 13 C 4.635889 3.280498 4.147232 11.756864 1.526506 14 C 2.979042 5.377396 6.881461 10.009700 2.539469 15 C 1.295180 4.924870 6.456436 8.844723 2.526024 16 C 5.505974 4.071998 4.243274 12.874886 2.558143 17 C 5.432734 3.599542 4.519999 12.108008 2.540569 18 C 1.375734 6.066092 7.818350 6.844690 4.389680 19 C 6.827090 4.958138 4.703440 14.156997 3.846253 20 C 6.767505 4.566224 4.955876 13.451456 3.829760 21 C 6.085031 2.197320 1.321019 12.482550 3.520940 22 C 2.309350 6.452245 7.902837 7.752027 4.739031 23 C 7.344595 5.139760 5.021507 14.392759 4.310440 24 C 2.448294 6.839645 8.752477 5.378419 5.505208 25 C 6.511372 1.320321 1.352098 12.074816 4.057771 26 C 3.733691 7.978879 9.799411 4.820190 6.776784 27 C 2.820819 6.735855 8.831251 4.820239 5.588088 28 C 4.864519 8.876112 10.785233 3.502039 7.880009 29 C 4.201988 7.773080 9.910470 3.501481 6.880032 30 C 5.055503 8.787382 10.839892 2.586225 7.928747 31 C 6.447943 9.940056 12.018168 1.159566 9.248163 32 H 3.318522 4.916774 5.905201 10.904397 2.133047 33 H 3.020574 2.715332 4.195859 9.464137 2.150755 34 H 3.979104 3.295305 3.911099 11.033637 2.193839 35 H 2.725925 5.317730 7.084758 9.204399 2.809450 36 H 4.011842 5.452330 6.765930 10.956842 2.751033 37 H 3.216975 6.384147 7.831178 10.049099 3.485517 38 H 3.790360 2.023807 4.124909 9.712234 1.926822 39 H 5.189303 3.549581 4.894463 11.387896 2.707865 40 H 7.569559 5.760868 5.184145 15.009026 4.704577 41 H 7.496628 5.174219 5.596042 13.838528 4.699441 42 H 6.388222 3.221587 2.148620 13.040271 3.915751 43 H 3.348672 7.280123 8.625664 7.722140 5.746390 44 H 7.241397 2.096532 2.144282 12.322063 4.891331 45 H 4.093335 8.325558 9.981481 5.620516 7.051476 46 H 2.439718 6.039401 8.193212 5.636863 4.827003 47 H 5.827610 9.797211 11.638557 3.483973 8.848626 48 H 4.828969 7.963670 10.165878 3.483024 7.220704 11 12 13 14 15 11 C 0.000000 12 C 2.538352 0.000000 13 C 2.516192 2.524431 0.000000 14 C 1.526081 3.890896 3.053960 0.000000 15 C 1.500174 2.876577 3.848251 2.482105 0.000000 16 C 3.167211 3.064660 1.390027 3.839784 4.484971 17 C 3.537730 3.649731 1.392257 3.571492 4.870618 18 C 3.659765 4.402035 5.860943 4.257894 2.213768 19 C 4.437564 4.368658 2.443085 4.850534 5.817066 20 C 4.711904 4.804582 2.431801 4.631488 6.125662 21 C 4.793173 2.523254 3.432249 5.994419 5.377011 22 C 3.902291 4.473877 6.137490 4.769745 2.429447 23 C 5.049969 5.066642 2.783952 5.155382 6.497276 24 C 4.919284 5.545371 6.993071 5.287977 3.573904 25 C 5.582109 3.463950 3.998000 6.491956 6.157352 26 C 6.147119 6.651107 8.278352 6.575631 4.715550 27 C 5.193048 5.846516 7.011889 5.296014 4.108943 28 C 7.333646 7.794563 9.379227 7.634656 5.959587 29 C 6.551192 7.117960 8.277764 6.559402 5.490510 30 C 7.511180 8.002743 9.383219 7.631427 6.287426 31 C 8.882781 9.331805 10.680575 8.929302 7.695813 32 H 1.090439 2.802070 2.632367 2.152785 2.109284 33 H 2.847451 1.088494 3.444081 4.169857 2.626037 34 H 2.715227 1.085438 2.893197 4.193235 3.015062 35 H 2.153192 4.161160 3.516615 1.086992 2.719982 36 H 2.163806 4.222264 2.678675 1.088642 3.432231 37 H 2.157634 4.687543 3.994431 1.088436 2.727008 38 H 3.217947 2.428233 2.676573 3.756138 3.736305 39 H 3.716900 3.897841 2.125064 3.558358 4.884043 40 H 5.154919 5.039392 3.415713 5.641903 6.467336 41 H 5.586799 5.717754 3.414088 5.321600 6.973780 42 H 4.944184 2.858969 3.758356 6.230015 5.516671 43 H 4.933936 5.329054 7.130706 5.815186 3.485457 44 H 6.436379 4.443569 4.779543 7.212586 7.011441 45 H 6.333128 6.789619 8.539018 6.900666 4.842321 46 H 4.539259 5.281938 6.176020 4.514787 3.701880 47 H 8.270965 8.677854 10.356656 8.615635 6.853036 48 H 7.011439 7.577124 8.531865 6.869854 6.119538 16 17 18 19 20 16 C 0.000000 17 C 2.366275 0.000000 18 C 6.619952 6.742260 0.000000 19 C 1.380290 2.780212 7.973960 0.000000 20 C 2.749509 1.388141 8.080102 2.420961 0.000000 21 C 3.408878 4.184211 6.838298 4.136774 4.806065 22 C 6.633480 7.217955 1.368529 7.987462 8.492096 23 C 2.357897 2.379778 8.595154 1.383354 1.382097 24 C 7.888366 7.712924 1.466500 9.231299 9.081197 25 C 4.523392 4.137365 7.348826 5.117145 4.767634 26 C 9.093731 9.063191 2.502777 10.453919 10.430308 27 C 8.087490 7.493030 2.474319 9.374742 8.857627 28 C 10.284938 10.051385 3.768382 11.635067 11.428384 29 C 9.403214 8.655379 3.750354 10.671714 10.006724 30 C 10.428261 9.873392 4.258498 11.738618 11.240934 31 C 11.770663 11.087423 5.685138 13.064891 12.442679 32 H 2.763800 3.830435 4.305780 3.981721 4.796817 33 H 4.117551 4.454022 3.632945 5.439902 5.704538 34 H 2.947850 4.201237 4.652743 4.234442 5.203345 35 H 4.558123 3.780345 4.043179 5.572900 4.938486 36 H 3.382069 2.935072 5.317173 4.156537 3.785025 37 H 4.561510 4.567235 4.299122 5.514650 5.515744 38 H 3.948616 2.842582 4.895001 4.993945 4.150940 39 H 3.343218 1.079620 6.515000 3.859788 2.142546 40 H 2.146499 3.859061 8.639486 1.078900 3.402878 41 H 3.829003 2.159434 8.835602 3.391523 1.079610 42 H 3.351582 4.697236 7.067523 4.016381 5.212554 43 H 7.545914 8.249450 2.210166 8.891764 9.512169 44 H 5.390843 4.650221 8.086612 5.855784 5.162022 45 H 9.212764 9.451858 2.732748 10.579723 10.796939 46 H 7.330093 6.541507 2.659922 8.569160 7.891076 47 H 11.211388 11.075726 4.640887 12.572138 12.452922 48 H 9.743169 8.740254 4.615052 10.953324 10.053482 21 22 23 24 25 21 C 0.000000 22 C 6.794717 0.000000 23 C 4.761967 8.801945 0.000000 24 C 7.898033 2.531836 9.736973 0.000000 25 C 2.087099 7.656945 5.201737 8.123837 0.000000 26 C 8.924822 3.018600 11.034800 1.399041 9.224719 27 C 8.130090 3.764221 9.686626 1.398815 8.018099 28 C 10.006082 4.398023 12.130084 2.417393 10.103461 29 C 9.301734 4.943145 10.912275 2.418174 9.010613 30 C 10.180952 5.201918 12.078907 2.792195 10.009485 31 C 11.435597 6.605098 13.343152 4.218854 11.121976 32 H 4.766879 4.222572 4.829877 5.677630 5.908122 33 H 3.238160 3.780845 6.088598 4.663884 3.879994 34 H 2.642328 4.407129 5.187972 5.939000 4.126627 35 H 6.316078 4.845821 5.700569 4.823530 6.494505 36 H 5.972460 5.788740 4.296028 6.342259 6.425189 37 H 6.863777 4.692975 5.909408 5.327320 7.510367 38 H 3.745416 5.589155 5.039894 5.598338 3.222629 39 H 4.670771 7.181027 3.363041 7.315317 4.216574 40 H 4.587397 8.505598 2.156385 9.960465 5.814210 41 H 5.637948 9.353186 2.137015 9.737654 5.276581 42 H 1.077107 6.822919 4.896769 8.240191 3.143528 43 H 7.509569 1.076314 9.769510 2.937749 8.439314 44 H 3.127977 8.503947 5.726464 8.733659 1.077056 45 H 9.022851 2.720641 11.280635 2.156396 9.541553 46 H 7.542669 4.025849 8.783382 2.139482 7.326780 47 H 10.843661 5.056368 13.117600 3.396950 10.999472 48 H 9.667557 5.881355 11.060885 3.398069 9.162095 26 27 28 29 30 26 C 0.000000 27 C 2.409346 0.000000 28 C 1.381129 2.782366 0.000000 29 C 2.783127 1.381948 2.421832 0.000000 30 C 2.404906 2.404215 1.399059 1.397811 0.000000 31 C 3.708705 3.708868 2.446940 2.446681 1.426660 32 H 6.798324 6.118611 8.059426 7.492760 8.367028 33 H 5.714359 5.005983 6.821788 6.238582 7.052020 34 H 6.935152 6.448899 8.171110 7.761694 8.540175 35 H 6.171396 4.578077 7.097334 5.758678 6.924365 36 H 7.648157 6.270925 8.689317 7.499581 8.628041 37 H 6.507292 5.465476 7.581968 6.704744 7.671535 38 H 6.899128 5.293093 7.763433 6.372074 7.537193 39 H 8.694161 6.917633 9.574514 7.987930 9.264250 40 H 11.126343 10.209483 12.355931 11.533759 12.546938 41 H 11.112012 9.381171 12.035220 10.450332 11.738033 42 H 9.201418 8.627366 10.361711 9.854094 10.662931 43 H 2.909633 4.306537 4.242043 5.304313 5.280969 44 H 9.837846 8.487739 10.615295 9.372307 10.404913 45 H 1.080634 3.394094 2.125626 3.863693 3.379002 46 H 3.383259 1.079596 3.861870 2.141028 3.387097 47 H 2.140217 3.862585 1.080233 3.399943 2.152163 48 H 3.863496 2.141652 3.400094 1.080383 2.150862 31 32 33 34 35 31 C 0.000000 32 H 9.763669 0.000000 33 H 8.369808 3.319009 0.000000 34 H 9.909798 2.560570 1.772563 0.000000 35 H 8.159825 3.051484 4.246527 4.685977 0.000000 36 H 9.897137 2.502442 4.720408 4.512324 1.770800 37 H 8.969028 2.478480 4.895307 4.821157 1.768267 38 H 8.709447 4.021869 2.545297 3.482363 3.454050 39 H 10.410138 4.277498 4.488516 4.652132 3.445570 40 H 13.899673 4.517651 6.118084 4.701498 6.456484 41 H 12.875169 5.765575 6.552340 6.204958 5.484253 42 H 11.963653 4.685034 3.630012 2.540418 6.707714 43 H 6.613822 5.156381 4.594757 5.166437 5.904296 44 H 11.430038 6.842462 4.767177 5.174587 7.103403 45 H 4.570461 6.833034 5.878425 6.909568 6.654466 46 H 4.584705 5.546786 4.557734 5.984336 3.694622 47 H 2.667596 8.936721 7.687801 8.988135 8.122858 48 H 2.667256 8.015756 6.752111 8.319580 5.957737 36 37 38 39 40 36 H 0.000000 37 H 1.767659 0.000000 38 H 3.935608 4.792593 0.000000 39 H 3.059470 4.606472 2.381478 0.000000 40 H 4.978532 6.183602 5.965587 4.938609 0.000000 41 H 4.434489 6.199511 4.705895 2.493505 4.286092 42 H 6.206469 6.988464 4.557681 5.339805 4.231615 43 H 6.830992 5.667011 6.563256 8.232202 9.344276 44 H 7.102645 8.264996 3.739429 4.572533 6.581500 45 H 7.980480 6.753396 7.393437 9.194392 11.165111 46 H 5.417481 4.818429 4.427544 5.911741 9.453875 47 H 9.682629 8.509199 8.774975 10.624790 13.256419 48 H 7.722352 7.086240 6.491326 7.969083 11.871128 41 42 43 44 45 41 H 0.000000 42 H 6.130576 0.000000 43 H 10.392049 7.468561 0.000000 44 H 5.470883 4.156274 9.289869 0.000000 45 H 11.551877 9.179842 2.247863 10.232122 0.000000 46 H 8.367843 8.100215 4.774425 7.768543 4.281947 47 H 13.081538 11.154205 4.690489 11.519341 2.448816 48 H 10.391067 10.305734 6.322161 9.414774 4.944041 46 47 48 46 H 0.000000 47 H 4.942100 0.000000 48 H 2.474016 4.291406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899735 0.0620523 0.0603319 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5185247966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4787062641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000040 -0.000227 -0.000131 Rot= 1.000000 -0.000030 -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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1650 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2039 112. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914824 A.U. after 8 cycles NFock= 8 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 0.000016902 0.000012705 -0.000064204 2 9 0.000011803 -0.000023887 -0.000031887 3 9 -0.000082276 -0.000010281 -0.000027776 4 8 -0.000001396 0.000038988 -0.000015105 5 7 -0.000084231 0.000081200 0.000037179 6 7 0.000038826 0.000059451 -0.000036517 7 7 -0.000009169 0.000009699 -0.000014290 8 7 -0.000035998 0.000027991 -0.000020242 9 7 0.000011599 0.000006703 0.000020042 10 6 -0.000049586 -0.000085723 0.000055506 11 6 -0.000004191 0.000034110 -0.000027441 12 6 0.000024734 -0.000050866 -0.000005222 13 6 0.000034726 0.000013259 -0.000055519 14 6 0.000005332 0.000020504 0.000046919 15 6 -0.000029957 -0.000056755 0.000060556 16 6 0.000037726 0.000005104 0.000024467 17 6 0.000040064 0.000002214 0.000053056 18 6 0.000034440 0.000032922 -0.000011101 19 6 -0.000091929 -0.000012315 -0.000050875 20 6 -0.000037684 0.000004702 -0.000017088 21 6 0.000078650 -0.000090053 0.000015138 22 6 -0.000021687 -0.000044195 0.000008052 23 6 0.000133995 0.000006892 0.000084765 24 6 -0.000048800 -0.000002680 -0.000043893 25 6 0.000041694 -0.000003588 -0.000014501 26 6 -0.000019676 0.000012446 -0.000003804 27 6 -0.000003274 -0.000044567 0.000108842 28 6 0.000017462 0.000010448 -0.000047483 29 6 0.000038884 0.000019742 -0.000035905 30 6 -0.000000267 -0.000009914 0.000069864 31 6 -0.000004691 0.000007937 -0.000059152 32 1 0.000004406 0.000012946 0.000007024 33 1 0.000004029 -0.000005328 -0.000014675 34 1 -0.000007041 0.000012011 0.000035059 35 1 -0.000006156 -0.000001884 -0.000004123 36 1 -0.000017770 -0.000002029 -0.000019699 37 1 0.000003266 -0.000008489 -0.000001503 38 1 0.000004644 0.000005123 -0.000004549 39 1 -0.000010278 -0.000003824 -0.000017971 40 1 0.000013357 -0.000001666 -0.000000278 41 1 0.000009762 0.000001462 0.000007972 42 1 -0.000005309 0.000008760 0.000012558 43 1 -0.000013645 -0.000010757 -0.000000796 44 1 -0.000007473 0.000005600 0.000006434 45 1 0.000006501 0.000008207 -0.000001057 46 1 -0.000011214 0.000006264 -0.000015950 47 1 -0.000007651 0.000000486 -0.000004508 48 1 -0.000001451 0.000000928 0.000013683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133995 RMS 0.000035134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087191 RMS 0.000018799 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.75D-07 DEPred=-7.13D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.33D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00391 0.00481 0.00559 0.00768 Eigenvalues --- 0.00973 0.01088 0.01330 0.01564 0.01734 Eigenvalues --- 0.01739 0.01766 0.01796 0.01846 0.02035 Eigenvalues --- 0.02112 0.02121 0.02181 0.02187 0.02217 Eigenvalues --- 0.02223 0.02225 0.02230 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02392 0.02458 0.02527 0.02578 Eigenvalues --- 0.02650 0.03235 0.04042 0.04846 0.04934 Eigenvalues --- 0.05528 0.05675 0.05745 0.05825 0.06170 Eigenvalues --- 0.06732 0.07168 0.07965 0.09265 0.12886 Eigenvalues --- 0.15448 0.15764 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16047 0.16077 0.16510 0.16807 Eigenvalues --- 0.17930 0.18755 0.19251 0.22021 0.22392 Eigenvalues --- 0.22414 0.22736 0.23299 0.23567 0.24160 Eigenvalues --- 0.24318 0.24603 0.24696 0.24962 0.24994 Eigenvalues --- 0.25029 0.25217 0.25559 0.25805 0.26646 Eigenvalues --- 0.27909 0.28220 0.29192 0.30062 0.30339 Eigenvalues --- 0.31841 0.32570 0.33153 0.34223 0.34916 Eigenvalues --- 0.34972 0.35013 0.35094 0.35301 0.35834 Eigenvalues --- 0.35911 0.35930 0.35939 0.36026 0.36075 Eigenvalues --- 0.36148 0.36279 0.36348 0.36471 0.36547 Eigenvalues --- 0.36793 0.40624 0.41567 0.42159 0.42895 Eigenvalues --- 0.43483 0.44814 0.45969 0.46075 0.46945 Eigenvalues --- 0.47355 0.47593 0.48001 0.48148 0.48363 Eigenvalues --- 0.48816 0.49214 0.49731 0.51957 0.52868 Eigenvalues --- 0.53436 0.53911 0.55775 0.58029 0.61481 Eigenvalues --- 0.65491 0.67295 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.27226037D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69971 -0.36256 -0.27834 0.30991 -0.39054 RFO-DIIS coefs: -0.07257 0.12711 0.02430 -0.04120 -0.01583 Iteration 1 RMS(Cart)= 0.00574830 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001946 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 3.29465 -0.00006 0.00039 -0.00028 0.00011 3.29476 R2 3.23231 -0.00004 -0.00020 0.00006 -0.00014 3.23217 R3 2.55495 -0.00002 -0.00001 -0.00001 -0.00002 2.55493 R4 2.53243 0.00009 -0.00002 0.00007 0.00005 2.53248 R5 2.65764 0.00003 -0.00017 0.00014 -0.00004 2.65760 R6 1.83607 0.00000 -0.00005 0.00005 0.00000 1.83607 R7 2.55146 0.00003 -0.00026 0.00021 -0.00005 2.55141 R8 2.73071 0.00005 -0.00010 0.00016 0.00006 2.73077 R9 2.53023 -0.00006 0.00010 -0.00013 -0.00003 2.53020 R10 2.44753 0.00006 -0.00000 0.00002 0.00002 2.44755 R11 2.59976 0.00001 0.00018 -0.00007 0.00012 2.59988 R12 2.49505 -0.00002 0.00003 -0.00005 -0.00003 2.49502 R13 2.49636 0.00006 -0.00001 0.00007 0.00006 2.49642 R14 2.55510 0.00002 0.00012 -0.00006 0.00007 2.55516 R15 2.19126 0.00000 0.00009 -0.00006 0.00003 2.19129 R16 2.93596 -0.00005 0.00012 -0.00007 0.00005 2.93601 R17 2.91668 0.00001 -0.00014 0.00007 -0.00008 2.91660 R18 2.88468 -0.00005 0.00015 -0.00019 -0.00004 2.88464 R19 2.88388 -0.00003 -0.00004 -0.00002 -0.00006 2.88382 R20 2.83492 -0.00001 -0.00006 0.00002 -0.00004 2.83488 R21 2.06063 -0.00000 -0.00011 0.00003 -0.00007 2.06056 R22 2.05696 0.00000 -0.00003 0.00003 -0.00000 2.05696 R23 2.05118 0.00003 -0.00006 0.00009 0.00003 2.05121 R24 2.62677 -0.00000 -0.00009 0.00004 -0.00004 2.62673 R25 2.63098 -0.00004 0.00024 -0.00019 0.00005 2.63104 R26 2.05412 -0.00000 0.00007 -0.00007 0.00000 2.05412 R27 2.05724 0.00002 -0.00011 0.00010 -0.00001 2.05723 R28 2.05685 0.00001 -0.00003 0.00004 0.00001 2.05685 R29 2.60837 0.00004 -0.00005 0.00009 0.00004 2.60841 R30 2.62321 0.00001 -0.00009 0.00006 -0.00003 2.62317 R31 2.04019 0.00000 -0.00003 0.00003 -0.00000 2.04018 R32 2.58615 0.00002 -0.00004 0.00004 -0.00000 2.58614 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 0.00003 -0.00004 -0.00000 2.03883 R36 2.61178 -0.00000 0.00011 -0.00007 0.00004 2.61183 R37 2.04017 -0.00001 0.00003 -0.00004 -0.00000 2.04017 R38 2.03544 0.00000 -0.00007 0.00007 -0.00001 2.03543 R39 2.03394 -0.00001 0.00002 -0.00003 -0.00001 2.03393 R40 2.64380 0.00000 0.00013 -0.00006 0.00007 2.64387 R41 2.64338 -0.00007 0.00017 -0.00019 -0.00002 2.64335 R42 2.03534 0.00000 -0.00005 0.00005 -0.00000 2.03534 R43 2.60996 0.00003 -0.00001 0.00002 0.00002 2.60997 R44 2.04210 -0.00000 -0.00010 0.00006 -0.00004 2.04206 R45 2.61150 0.00004 -0.00007 0.00010 0.00002 2.61152 R46 2.04014 0.00002 -0.00010 0.00008 -0.00002 2.04012 R47 2.64384 -0.00004 0.00012 -0.00012 -0.00001 2.64383 R48 2.04134 -0.00001 -0.00002 0.00000 -0.00002 2.04132 R49 2.64148 -0.00001 0.00009 -0.00008 0.00000 2.64148 R50 2.04163 -0.00001 -0.00001 -0.00002 -0.00003 2.04160 R51 2.69600 0.00002 -0.00019 0.00015 -0.00004 2.69596 A1 1.56021 0.00002 -0.00012 0.00010 -0.00002 1.56020 A2 1.86435 0.00002 -0.00047 0.00047 0.00000 1.86435 A3 2.09308 -0.00003 -0.00016 0.00010 -0.00006 2.09303 A4 1.91277 0.00002 0.00009 -0.00004 0.00005 1.91282 A5 2.26845 0.00001 0.00021 -0.00010 0.00011 2.26857 A6 1.95346 -0.00002 -0.00009 0.00009 -0.00001 1.95345 A7 1.79043 0.00001 -0.00028 0.00028 -0.00000 1.79043 A8 1.79170 0.00000 -0.00049 0.00046 -0.00003 1.79167 A9 1.87201 0.00003 -0.00036 0.00024 -0.00012 1.87189 A10 1.89717 -0.00003 -0.00009 0.00000 -0.00009 1.89708 A11 1.92948 -0.00001 0.00041 -0.00024 0.00017 1.92965 A12 1.92140 0.00001 0.00021 -0.00002 0.00019 1.92159 A13 1.91200 -0.00003 -0.00010 0.00012 0.00003 1.91202 A14 1.93088 0.00004 -0.00007 -0.00010 -0.00017 1.93070 A15 1.93885 0.00000 0.00002 0.00003 0.00005 1.93890 A16 1.94789 0.00001 -0.00011 0.00012 0.00001 1.94791 A17 1.85407 -0.00000 -0.00023 0.00016 -0.00007 1.85400 A18 1.92344 0.00000 -0.00025 0.00022 -0.00003 1.92341 A19 1.91290 -0.00000 0.00015 -0.00015 -0.00001 1.91289 A20 1.88447 -0.00001 0.00044 -0.00041 0.00004 1.88451 A21 1.92843 -0.00002 -0.00032 0.00016 -0.00016 1.92827 A22 1.90172 0.00000 -0.00015 0.00008 -0.00007 1.90165 A23 1.88109 -0.00000 0.00017 -0.00017 -0.00000 1.88109 A24 1.89135 -0.00002 0.00034 -0.00023 0.00011 1.89146 A25 1.95393 0.00004 0.00010 0.00005 0.00015 1.95407 A26 1.90674 -0.00000 -0.00014 0.00011 -0.00003 1.90671 A27 2.13845 -0.00002 -0.00011 -0.00000 -0.00011 2.13834 A28 2.11094 0.00002 0.00019 -0.00006 0.00013 2.11107 A29 2.03379 0.00000 -0.00008 0.00006 -0.00001 2.03378 A30 1.91699 0.00001 0.00034 -0.00019 0.00015 1.91714 A31 1.92999 0.00001 -0.00009 0.00009 0.00000 1.92999 A32 1.92164 -0.00000 -0.00014 0.00008 -0.00006 1.92158 A33 1.90175 -0.00001 0.00001 -0.00002 -0.00001 1.90173 A34 1.89801 -0.00000 -0.00010 0.00003 -0.00006 1.89794 A35 1.89494 -0.00000 -0.00002 0.00001 -0.00001 1.89493 A36 1.98678 0.00001 0.00005 -0.00006 -0.00001 1.98676 A37 2.11776 -0.00004 0.00013 -0.00017 -0.00004 2.11773 A38 2.17864 0.00004 -0.00018 0.00022 0.00005 2.17868 A39 2.07538 -0.00002 -0.00004 0.00000 -0.00004 2.07535 A40 2.04811 0.00001 -0.00005 0.00004 -0.00001 2.04810 A41 2.15966 0.00001 0.00009 -0.00005 0.00005 2.15971 A42 2.12932 -0.00001 0.00002 -0.00004 -0.00002 2.12930 A43 2.05972 0.00002 0.00007 0.00004 0.00011 2.05983 A44 2.09414 -0.00002 -0.00009 -0.00000 -0.00009 2.09404 A45 2.00017 -0.00001 -0.00004 -0.00003 -0.00007 2.00010 A46 2.07543 -0.00001 0.00031 -0.00019 0.00012 2.07555 A47 2.20758 0.00001 -0.00027 0.00022 -0.00005 2.20753 A48 2.04412 -0.00002 -0.00001 -0.00003 -0.00004 2.04408 A49 2.11351 0.00000 0.00001 -0.00001 -0.00000 2.11351 A50 2.12555 0.00002 0.00001 0.00004 0.00005 2.12560 A51 2.06683 0.00000 -0.00001 0.00002 0.00001 2.06684 A52 2.12237 -0.00001 -0.00005 0.00000 -0.00004 2.12232 A53 2.09399 0.00001 0.00006 -0.00003 0.00003 2.09403 A54 1.92597 -0.00002 0.00022 -0.00024 -0.00002 1.92595 A55 2.14120 0.00002 -0.00028 0.00027 -0.00001 2.14119 A56 2.21600 -0.00000 0.00006 -0.00003 0.00003 2.21603 A57 1.92413 0.00001 0.00021 -0.00010 0.00011 1.92424 A58 2.10776 -0.00002 -0.00027 0.00007 -0.00021 2.10756 A59 2.25129 0.00001 0.00007 0.00003 0.00010 2.25139 A60 2.06727 -0.00000 0.00001 0.00000 0.00002 2.06728 A61 2.08327 -0.00002 -0.00000 -0.00003 -0.00004 2.08323 A62 2.13265 0.00002 -0.00001 0.00003 0.00002 2.13267 A63 2.12399 0.00002 -0.00022 0.00022 0.00000 2.12400 A64 2.08418 -0.00000 0.00024 -0.00014 0.00011 2.08428 A65 2.07502 -0.00002 -0.00003 -0.00009 -0.00011 2.07491 A66 2.00370 -0.00001 0.00045 -0.00045 0.00000 2.00371 A67 2.12309 0.00001 -0.00025 0.00026 0.00001 2.12310 A68 2.15638 -0.00000 -0.00020 0.00019 -0.00001 2.15636 A69 2.10841 0.00001 0.00001 0.00004 0.00005 2.10846 A70 2.09941 0.00000 0.00015 -0.00003 0.00012 2.09952 A71 2.07535 -0.00001 -0.00016 -0.00001 -0.00016 2.07519 A72 2.10880 0.00002 0.00010 0.00001 0.00011 2.10890 A73 2.07350 -0.00000 0.00018 -0.00011 0.00008 2.07358 A74 2.10089 -0.00002 -0.00029 0.00010 -0.00018 2.10070 A75 2.09034 0.00001 -0.00012 0.00011 -0.00001 2.09033 A76 2.09989 -0.00001 -0.00009 0.00004 -0.00005 2.09983 A77 2.09295 -0.00000 0.00021 -0.00015 0.00006 2.09302 A78 2.08989 0.00000 -0.00018 0.00013 -0.00005 2.08984 A79 2.10084 -0.00000 -0.00004 0.00001 -0.00002 2.10082 A80 2.09246 0.00000 0.00022 -0.00014 0.00007 2.09253 A81 2.09392 -0.00002 0.00021 -0.00020 0.00001 2.09393 A82 2.09405 0.00002 -0.00014 0.00013 -0.00002 2.09403 A83 2.09521 -0.00001 -0.00006 0.00007 0.00001 2.09522 A84 3.14238 -0.00005 0.00040 -0.00044 -0.00004 3.14234 A85 3.14208 -0.00001 -0.00015 0.00017 0.00001 3.14209 D1 0.00585 -0.00001 -0.00000 -0.00021 -0.00021 0.00564 D2 -3.13062 -0.00000 -0.00037 0.00023 -0.00014 -3.13075 D3 -0.00529 0.00001 -0.00018 0.00036 0.00018 -0.00511 D4 3.13599 0.00001 0.00095 -0.00002 0.00093 3.13692 D5 -2.89023 -0.00001 -0.00053 0.00036 -0.00017 -2.89040 D6 -0.81323 -0.00000 -0.00054 0.00047 -0.00006 -0.81330 D7 1.30929 0.00001 -0.00043 0.00020 -0.00023 1.30906 D8 3.02707 0.00000 0.00110 -0.00045 0.00064 3.02772 D9 0.01444 0.00000 0.00002 -0.00016 -0.00014 0.01430 D10 -1.01146 0.00002 0.00005 0.00046 0.00051 -1.01095 D11 1.06463 -0.00001 0.00018 0.00033 0.00051 1.06514 D12 3.13178 -0.00001 0.00002 0.00041 0.00043 3.13221 D13 1.97138 0.00002 0.00136 0.00011 0.00146 1.97284 D14 -2.23572 -0.00001 0.00148 -0.00002 0.00146 -2.23426 D15 -0.16857 -0.00001 0.00133 0.00006 0.00138 -0.16719 D16 -0.02085 0.00000 0.00001 0.00023 0.00024 -0.02061 D17 3.12697 0.00000 -0.00006 0.00023 0.00018 3.12714 D18 -3.01649 0.00001 -0.00117 0.00055 -0.00062 -3.01711 D19 0.13133 0.00001 -0.00124 0.00055 -0.00069 0.13063 D20 -0.00464 0.00001 0.00019 -0.00001 0.00018 -0.00446 D21 3.13163 0.00000 0.00057 -0.00047 0.00010 3.13173 D22 0.00041 -0.00000 -0.00034 0.00030 -0.00004 0.00037 D23 -3.13779 -0.00001 -0.00065 -0.00010 -0.00075 -3.13854 D24 -0.00377 -0.00000 -0.00005 0.00004 -0.00001 -0.00378 D25 3.13248 0.00000 0.00016 -0.00002 0.00014 3.13262 D26 0.01712 -0.00001 -0.00004 -0.00019 -0.00023 0.01689 D27 -3.13103 -0.00001 0.00002 -0.00018 -0.00016 -3.13119 D28 -0.00818 0.00001 0.00006 0.00009 0.00015 -0.00803 D29 3.13886 0.00000 -0.00015 0.00015 -0.00000 3.13886 D30 -0.92546 -0.00001 -0.00123 -0.00005 -0.00127 -0.92674 D31 1.22874 -0.00000 -0.00162 0.00035 -0.00126 1.22747 D32 -3.00460 -0.00001 -0.00128 0.00002 -0.00125 -3.00585 D33 -2.98678 0.00001 -0.00102 -0.00018 -0.00120 -2.98798 D34 -0.83258 0.00002 -0.00141 0.00022 -0.00119 -0.83377 D35 1.21727 0.00001 -0.00107 -0.00011 -0.00118 1.21609 D36 1.16938 -0.00002 -0.00100 -0.00012 -0.00112 1.16826 D37 -2.95960 -0.00001 -0.00139 0.00028 -0.00111 -2.96071 D38 -0.90975 -0.00002 -0.00105 -0.00005 -0.00110 -0.91085 D39 1.28866 -0.00002 -0.00002 -0.00020 -0.00022 1.28843 D40 -0.79372 -0.00001 0.00014 -0.00025 -0.00011 -0.79383 D41 -2.89775 -0.00001 0.00004 -0.00027 -0.00023 -2.89799 D42 -2.94879 -0.00001 -0.00039 0.00008 -0.00031 -2.94910 D43 1.25202 0.00001 -0.00023 0.00003 -0.00020 1.25182 D44 -0.85201 0.00000 -0.00033 0.00001 -0.00032 -0.85234 D45 -0.83302 -0.00001 -0.00042 0.00016 -0.00027 -0.83329 D46 -2.91540 0.00000 -0.00026 0.00011 -0.00015 -2.91555 D47 1.26376 -0.00000 -0.00036 0.00008 -0.00028 1.26348 D48 -3.03869 -0.00001 -0.00130 0.00014 -0.00116 -3.03985 D49 0.10278 -0.00000 -0.00108 -0.00013 -0.00121 0.10157 D50 1.18514 -0.00002 -0.00105 -0.00008 -0.00113 1.18401 D51 -1.95657 -0.00001 -0.00083 -0.00036 -0.00118 -1.95775 D52 -0.93618 -0.00004 -0.00120 -0.00007 -0.00127 -0.93745 D53 2.20529 -0.00003 -0.00098 -0.00035 -0.00132 2.20397 D54 1.12598 0.00001 -0.00030 0.00009 -0.00021 1.12577 D55 -0.97354 0.00001 -0.00047 0.00018 -0.00029 -0.97383 D56 -3.06758 0.00001 -0.00030 0.00006 -0.00024 -3.06782 D57 -1.04217 -0.00001 0.00001 -0.00025 -0.00025 -1.04241 D58 3.14150 -0.00001 -0.00016 -0.00016 -0.00032 3.14118 D59 1.04746 -0.00001 0.00001 -0.00028 -0.00027 1.04718 D60 -3.11369 -0.00000 -0.00048 0.00020 -0.00027 -3.11396 D61 1.06998 0.00000 -0.00065 0.00030 -0.00035 1.06963 D62 -1.02407 0.00000 -0.00047 0.00017 -0.00030 -1.02437 D63 1.84343 0.00000 -0.00207 0.00000 -0.00207 1.84137 D64 -1.29245 0.00001 -0.00247 0.00049 -0.00199 -1.29444 D65 -2.27683 0.00001 -0.00231 0.00029 -0.00201 -2.27884 D66 0.87047 0.00002 -0.00271 0.00078 -0.00193 0.86854 D67 -0.18799 0.00001 -0.00200 -0.00001 -0.00201 -0.19000 D68 2.95931 0.00001 -0.00240 0.00048 -0.00193 2.95738 D69 0.00589 -0.00001 0.00021 -0.00035 -0.00014 0.00575 D70 3.13884 0.00000 0.00013 -0.00017 -0.00003 3.13881 D71 -3.13559 -0.00002 0.00000 -0.00009 -0.00008 -3.13568 D72 -0.00264 -0.00001 -0.00007 0.00010 0.00002 -0.00262 D73 -3.14073 0.00000 -0.00014 0.00024 0.00010 -3.14064 D74 0.00720 0.00000 -0.00021 0.00038 0.00017 0.00737 D75 0.00075 0.00001 0.00006 -0.00002 0.00005 0.00079 D76 -3.13450 0.00001 -0.00000 0.00012 0.00012 -3.13438 D77 3.13574 0.00001 -0.00000 0.00005 0.00005 3.13578 D78 -0.00303 0.00001 -0.00007 0.00010 0.00003 -0.00300 D79 0.00266 -0.00000 0.00007 -0.00013 -0.00006 0.00261 D80 -3.13611 -0.00000 0.00001 -0.00008 -0.00007 -3.13618 D81 0.00096 -0.00001 -0.00005 -0.00002 -0.00007 0.00089 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 -0.00553 -0.00000 0.00018 -0.00020 -0.00002 -0.00555 D85 0.00399 -0.00001 0.00033 -0.00045 -0.00012 0.00387 D86 -3.13726 -0.00000 -0.00092 -0.00003 -0.00095 -3.13821 D87 -3.14131 0.00000 0.00067 -0.00001 0.00066 -3.14065 D88 0.00063 0.00000 -0.00059 0.00041 -0.00017 0.00046 D89 -3.05068 -0.00002 -0.00678 -0.00011 -0.00689 -3.05757 D90 0.09077 -0.00002 -0.00698 -0.00010 -0.00708 0.08369 D91 0.09476 -0.00003 -0.00713 -0.00057 -0.00769 0.08706 D92 -3.04699 -0.00003 -0.00733 -0.00055 -0.00789 -3.05487 D93 -3.14135 0.00000 -0.00012 0.00012 0.00001 -3.14134 D94 -0.00077 0.00000 -0.00006 0.00008 0.00002 -0.00075 D95 -0.00260 0.00000 -0.00005 0.00007 0.00002 -0.00258 D96 3.13798 0.00001 0.00001 0.00003 0.00004 3.13802 D97 3.13962 0.00000 0.00011 -0.00005 0.00005 3.13967 D98 -0.00096 -0.00000 0.00005 -0.00001 0.00004 -0.00092 D99 -0.00195 -0.00000 -0.00006 -0.00001 -0.00007 -0.00202 D100 3.14066 -0.00000 -0.00012 0.00003 -0.00009 3.14057 D101 -3.13843 -0.00001 -0.00043 -0.00008 -0.00051 -3.13894 D102 0.00982 -0.00001 -0.00094 -0.00001 -0.00096 0.00886 D103 0.00331 -0.00000 -0.00022 -0.00009 -0.00032 0.00299 D104 -3.13163 -0.00000 -0.00074 -0.00002 -0.00077 -3.13239 D105 3.13948 0.00000 0.00040 0.00005 0.00045 3.13993 D106 -0.00036 0.00000 0.00034 0.00003 0.00036 0.00001 D107 -0.00226 0.00000 0.00020 0.00006 0.00027 -0.00200 D108 3.14109 0.00000 0.00014 0.00004 0.00018 3.14127 D109 -0.00222 0.00000 0.00009 0.00006 0.00015 -0.00208 D110 -3.14024 0.00000 -0.00009 0.00003 -0.00006 -3.14031 D111 3.13280 0.00000 0.00060 -0.00001 0.00059 3.13340 D112 -0.00522 0.00000 0.00042 -0.00004 0.00038 -0.00484 D113 0.00015 0.00000 -0.00005 -0.00000 -0.00005 0.00010 D114 -3.14059 -0.00000 -0.00020 0.00001 -0.00019 -3.14078 D115 3.13995 0.00000 0.00002 0.00003 0.00004 3.14000 D116 -0.00078 0.00000 -0.00014 0.00004 -0.00010 -0.00088 D117 0.00005 0.00000 0.00007 0.00001 0.00008 0.00013 D118 -3.13982 0.00000 0.00005 -0.00004 0.00001 -3.13981 D119 3.13809 0.00000 0.00025 0.00004 0.00029 3.13838 D120 -0.00178 0.00000 0.00023 -0.00001 0.00022 -0.00156 D121 0.00097 -0.00000 -0.00009 -0.00003 -0.00012 0.00085 D122 3.14085 -0.00000 -0.00007 0.00001 -0.00006 3.14079 D123 -3.14147 -0.00000 0.00006 -0.00005 0.00001 -3.14145 D124 -0.00160 0.00000 0.00009 -0.00001 0.00008 -0.00151 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.037685 0.000006 NO RMS Displacement 0.005749 0.000004 NO Predicted change in Energy=-5.359960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747503 -1.553734 2.604440 2 9 0 -3.560203 -0.955088 1.729010 3 9 0 -6.919810 -0.961876 -1.519851 4 8 0 -0.781114 0.325084 -1.206415 5 7 0 -2.195069 1.986351 0.816502 6 7 0 1.565982 -1.041306 0.235937 7 7 0 -1.986754 2.729426 -0.291353 8 7 0 -3.811750 3.454110 0.810266 9 7 0 8.666707 0.754104 -1.751853 10 6 0 -1.503891 -0.180064 -0.110870 11 6 0 -0.862199 -1.540981 0.276456 12 6 0 -1.384255 0.815715 1.062244 13 6 0 -2.967697 -0.394183 -0.487141 14 6 0 -0.772420 -2.469341 -0.931399 15 6 0 0.494075 -1.357320 0.890662 16 6 0 -3.930008 -0.773877 0.441244 17 6 0 -3.404107 -0.214419 -1.796983 18 6 0 2.659390 -0.930076 1.063522 19 6 0 -5.260130 -0.971288 0.129702 20 6 0 -4.729922 -0.402075 -2.162891 21 6 0 -3.291587 2.421716 1.449610 22 6 0 2.400133 -1.171250 2.385447 23 6 0 -5.634588 -0.777711 -1.187836 24 6 0 3.956755 -0.573106 0.480421 25 6 0 -2.981355 3.596628 -0.247276 26 6 0 5.124714 -0.540946 1.250001 27 6 0 4.034879 -0.256022 -0.879728 28 6 0 6.336559 -0.199120 0.682437 29 6 0 5.241965 0.086352 -1.458980 30 6 0 6.401435 0.117081 -0.678873 31 6 0 7.651202 0.468673 -1.270283 32 1 0 -1.515592 -1.982597 1.029467 33 1 0 -0.342577 1.119111 1.149863 34 1 0 -1.709664 0.378235 2.000823 35 1 0 -0.099802 -2.046012 -1.672974 36 1 0 -1.753860 -2.607275 -1.381822 37 1 0 -0.390520 -3.442299 -0.627748 38 1 0 -1.026497 1.260745 -1.297780 39 1 0 -2.675212 0.074000 -2.539346 40 1 0 -5.972509 -1.261395 0.886260 41 1 0 -5.061139 -0.261753 -3.180810 42 1 0 -3.659383 1.967985 2.354599 43 1 0 3.074959 -1.146001 3.223547 44 1 0 -3.103204 4.355551 -1.001750 45 1 0 5.092023 -0.790051 2.301002 46 1 0 3.132934 -0.281524 -1.472474 47 1 0 7.233626 -0.177998 1.283855 48 1 0 5.293575 0.330637 -2.510102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436337 0.000000 3 F 8.726269 4.673554 0.000000 4 O 4.515445 4.240153 6.279976 0.000000 5 N 4.938386 3.368728 6.039351 2.975108 0.000000 6 N 2.557792 5.339894 8.665897 3.075103 4.863051 7 N 5.848696 4.487010 6.282512 2.841085 1.350148 8 N 7.006023 4.510920 5.881362 4.800266 2.183578 9 N 9.328301 12.827123 15.682408 9.473272 11.229117 10 C 3.785321 2.866049 5.650543 1.406343 2.455830 11 C 2.830338 3.119681 6.344820 2.384885 3.809234 12 C 3.540770 2.883586 6.361557 2.398188 1.445060 13 C 4.970427 2.361569 4.124071 2.411606 2.821946 14 C 3.956092 4.140347 6.356818 2.807939 4.993224 15 C 1.743514 4.159542 7.805936 2.975621 4.291519 16 C 5.212169 1.352011 3.580525 3.719950 3.281721 17 C 6.196947 3.606326 3.604950 2.742248 3.624288 18 C 2.533514 6.255145 9.921487 4.308725 5.668540 19 C 6.523437 2.334052 2.340011 4.850502 4.314385 20 C 7.352275 4.101336 2.349997 4.127552 4.583322 21 C 5.783777 3.398974 5.781903 4.213407 1.338924 22 C 1.710391 6.000270 10.107251 5.026015 5.792056 23 C 7.464225 3.583647 1.340129 4.977219 4.846411 24 C 3.971447 7.629519 11.065799 5.108774 6.671485 25 C 6.968708 4.995888 6.157177 4.057585 2.083953 26 C 4.692571 8.707971 12.366076 6.454672 7.755925 27 C 4.962895 8.060985 10.996054 4.861913 6.835034 28 C 6.063549 9.980617 13.459688 7.382671 8.808118 29 C 6.277058 9.419450 12.207017 6.033098 8.006078 30 C 6.748238 10.304450 13.391302 7.204900 8.923576 31 C 8.170965 11.692667 14.643194 8.433780 10.178756 32 H 2.790352 2.392817 6.061887 3.296061 4.032319 33 H 3.232363 3.871800 7.397153 2.524843 2.072429 34 H 3.183477 2.296982 6.429360 3.339371 2.055303 35 H 4.388227 4.973730 6.907337 2.510769 5.181465 36 H 4.822556 3.958519 5.423416 3.094468 5.111623 37 H 3.912648 4.667699 7.041305 3.831527 5.900212 38 H 5.127932 4.526703 6.302420 0.971607 2.522351 39 H 6.389290 4.478961 4.486538 2.329668 3.892215 40 H 6.942346 2.573571 2.603164 5.817798 4.982145 41 H 8.299317 5.180720 2.589134 4.749866 5.408034 42 H 5.646731 2.990912 5.850285 4.864604 2.123745 43 H 2.442661 6.804078 11.064771 6.054582 6.586251 44 H 7.921629 5.989056 6.565816 4.656034 3.121516 45 H 4.421554 8.672683 12.606053 6.931034 7.938127 46 H 4.891833 7.449918 10.075852 3.969702 6.226579 47 H 6.760650 10.830918 14.449740 8.407770 9.685201 48 H 7.097617 9.900129 12.321443 6.213009 8.359873 6 7 8 9 10 6 N 0.000000 7 N 5.207532 0.000000 8 N 7.032682 2.251520 0.000000 9 N 7.589144 10.933032 13.021765 0.000000 10 C 3.207200 2.954803 4.402491 10.344398 0.000000 11 C 2.479390 4.452348 5.825439 10.009070 1.553668 12 C 3.582626 2.420231 3.594072 10.437661 1.543400 13 C 4.636362 3.279865 4.147897 11.759142 1.526484 14 C 2.978268 5.376936 6.881730 10.008039 2.539510 15 C 1.295188 4.924750 6.457279 8.844937 2.526038 16 C 5.506321 4.072600 4.245709 12.877174 2.558024 17 C 5.433073 3.597503 4.519074 12.109691 2.540665 18 C 1.375795 6.067479 7.820542 6.844753 4.390288 19 C 6.827297 4.958585 4.705860 14.158885 3.846198 20 C 6.767673 4.564419 4.955085 13.452709 3.829798 21 C 6.087815 2.197323 1.321049 12.491240 3.521393 22 C 2.309348 6.451768 7.903331 7.752045 4.738718 23 C 7.344713 5.139103 5.022296 14.394152 4.310417 24 C 2.448425 6.843074 8.756537 5.378492 5.506611 25 C 6.513232 1.320308 1.352133 12.083916 4.057697 26 C 3.734068 7.977724 9.798685 4.820165 6.776475 27 C 2.820786 6.746788 8.842553 4.820248 5.592395 28 C 4.864879 8.877060 10.786594 3.501998 7.880506 29 C 4.202048 7.784829 9.922753 3.501503 6.884400 30 C 5.055724 8.794102 10.847232 2.586221 7.931274 31 C 6.448150 9.947839 12.026670 1.159582 9.250991 32 H 3.318405 4.916271 5.905775 10.904333 2.132986 33 H 3.024113 2.715426 4.195558 9.472084 2.150803 34 H 3.982433 3.295292 3.911164 11.040513 2.193920 35 H 2.725474 5.317355 7.084940 9.203182 2.809519 36 H 4.011327 5.451948 6.766133 10.955546 2.751210 37 H 3.215372 6.383676 7.831549 10.045237 3.485533 38 H 3.791131 2.022872 4.124602 9.717051 1.926808 39 H 5.189780 3.546651 4.892521 11.389548 2.708142 40 H 7.569689 5.761915 5.187547 15.010946 4.704475 41 H 7.496706 5.171843 5.594399 13.839351 4.699492 42 H 6.391322 3.221574 2.148662 13.048714 3.916477 43 H 3.348700 7.279726 8.626223 7.722217 5.746063 44 H 7.242875 2.096523 2.144303 12.331419 4.891143 45 H 4.093970 8.319621 9.975588 5.620357 7.049489 46 H 2.439524 6.055747 8.209415 5.636774 4.833674 47 H 5.828003 9.795397 11.636873 3.483971 8.848133 48 H 4.828862 7.979989 10.182724 3.483143 7.226526 11 12 13 14 15 11 C 0.000000 12 C 2.538507 0.000000 13 C 2.516217 2.524229 0.000000 14 C 1.526050 3.891086 3.053341 0.000000 15 C 1.500153 2.877437 3.848356 2.482037 0.000000 16 C 3.166553 3.064849 1.390003 3.837852 4.484963 17 C 3.538391 3.649131 1.392284 3.572071 4.870881 18 C 3.659818 4.404413 5.861386 4.257508 2.213822 19 C 4.437103 4.368686 2.443112 4.848674 5.817126 20 C 4.712409 4.803956 2.431797 4.631629 6.125914 21 C 4.793869 2.523332 3.432957 5.994818 5.378175 22 C 3.902224 4.474426 6.137524 4.769864 2.429416 23 C 5.049993 5.066280 2.783949 5.154421 6.497431 24 C 4.919421 5.549210 6.994014 5.287158 3.573996 25 C 5.582127 3.463964 3.998036 6.491795 6.157525 26 C 6.147437 6.651501 8.278063 6.576732 4.715762 27 C 5.193192 5.855501 7.014933 5.292596 4.109066 28 C 7.333998 7.796481 9.379507 7.635179 5.959816 29 C 6.551394 7.127084 8.280938 6.556122 5.490671 30 C 7.511471 8.008530 9.385030 7.630042 6.287623 31 C 8.883079 9.338126 10.682642 8.927719 7.695998 32 H 1.090401 2.801584 2.632826 2.152724 2.109265 33 H 2.847619 1.088494 3.443994 4.170540 2.626762 34 H 2.715700 1.085454 2.892964 4.193452 3.016799 35 H 2.153273 4.161816 3.515616 1.086994 2.720150 36 H 2.163776 4.222194 2.677990 1.088637 3.432168 37 H 2.157563 4.687672 3.994074 1.088439 2.726759 38 H 3.217900 2.428117 2.676598 3.756638 3.735730 39 H 3.718053 3.897198 2.125155 3.560154 4.884466 40 H 5.154154 5.039586 3.415726 5.639499 6.467297 41 H 5.587505 5.716985 3.414072 5.322256 6.974063 42 H 4.945276 2.859041 3.759488 6.230747 5.518331 43 H 4.933819 5.329555 7.130788 5.815250 3.485394 44 H 6.436226 4.443568 4.779452 7.212258 7.011315 45 H 6.333675 6.786397 8.537537 6.903631 4.842724 46 H 4.539391 5.294688 6.180718 4.509001 3.702070 47 H 8.271333 8.677814 10.356165 8.617097 6.853243 48 H 7.011519 7.588832 8.536179 6.865018 6.119607 16 17 18 19 20 16 C 0.000000 17 C 2.366269 0.000000 18 C 6.620559 6.742452 0.000000 19 C 1.380309 2.780250 7.974492 0.000000 20 C 2.749476 1.388124 8.080251 2.420972 0.000000 21 C 3.411187 4.183567 6.840884 4.138815 4.805493 22 C 6.633891 7.217856 1.368527 7.987991 8.492155 23 C 2.357861 2.379791 8.595458 1.383329 1.382119 24 C 7.889416 7.713463 1.466490 9.232147 9.081559 25 C 4.524966 4.135745 7.350323 5.118670 4.766203 26 C 9.093753 9.062644 2.502802 10.453959 10.429812 27 C 8.090276 7.495438 2.474376 9.376979 8.859434 28 C 10.285471 10.051285 3.768434 11.635504 11.428215 29 C 9.406165 8.657902 3.750445 10.674105 10.008626 30 C 10.430109 9.874650 4.258565 11.740121 11.241839 31 C 11.772751 11.088908 5.685185 13.066596 12.443760 32 H 2.763406 3.831679 4.305745 3.981694 4.798032 33 H 4.117670 4.453669 3.635715 5.439929 5.704133 34 H 2.947809 4.200679 4.656055 4.234160 5.202629 35 H 4.556174 3.780018 4.043126 5.570786 4.937667 36 H 3.379428 2.936228 5.316905 4.153925 3.785488 37 H 4.559736 4.568154 4.298095 5.512960 5.516343 38 H 3.948958 2.842242 4.895019 4.994329 4.150752 39 H 3.343251 1.079618 6.515121 3.859825 2.142475 40 H 2.146514 3.859099 8.640074 1.078900 3.402907 41 H 3.828970 2.159392 8.835587 3.391538 1.079609 42 H 3.354396 4.697200 7.070539 4.018941 5.212576 43 H 7.546473 8.249356 2.210210 8.892475 9.512272 44 H 5.392298 4.648394 8.087688 5.857280 5.160375 45 H 9.211731 9.450347 2.732886 10.578963 10.795715 46 H 7.334158 6.545434 2.660102 8.572413 7.894030 47 H 11.211235 11.074938 4.640883 12.572005 12.452178 48 H 9.747044 8.743872 4.615097 10.956471 10.056237 21 22 23 24 25 21 C 0.000000 22 C 6.795650 0.000000 23 C 4.762574 8.802270 0.000000 24 C 7.902326 2.531794 9.737495 0.000000 25 C 2.087124 7.656651 5.201840 8.127336 0.000000 26 C 8.924759 3.018256 11.034568 1.399077 9.223324 27 C 8.140835 3.764493 9.688430 1.398803 8.029349 28 C 10.007923 4.397811 12.130171 2.417466 10.104236 29 C 9.313180 4.943399 10.914189 2.418248 9.022929 30 C 10.188054 5.201950 12.079965 2.792271 10.016500 31 C 11.443636 6.605107 13.344380 4.218910 11.130225 32 H 4.767457 4.222543 4.830560 5.677561 5.908154 33 H 3.237790 3.780857 6.088362 4.668620 3.879850 34 H 2.642372 4.408999 5.187368 5.943482 4.126645 35 H 6.316534 4.846201 5.698929 4.823093 6.494254 36 H 5.972634 5.788794 4.294763 6.341681 6.425134 37 H 6.864275 4.693053 5.908805 5.325328 7.510238 38 H 3.745215 5.587715 5.040029 5.599804 3.222014 39 H 4.669417 7.180763 3.363019 7.315786 4.213812 40 H 4.590208 8.506281 2.156390 9.961362 5.816553 41 H 5.636764 9.353127 2.137055 9.737760 5.274299 42 H 1.077102 6.824476 4.897870 8.244710 3.143557 43 H 7.510550 1.076308 9.769962 2.937774 8.439081 44 H 3.127999 8.503256 5.726510 8.736791 1.077053 45 H 9.018050 2.720058 11.279730 2.156482 9.534993 46 H 7.557814 4.026434 8.786163 2.139509 7.343412 47 H 10.842789 5.055958 13.117158 3.396983 10.997181 48 H 9.682816 5.881673 11.063524 3.398097 9.179408 26 27 28 29 30 26 C 0.000000 27 C 2.409288 0.000000 28 C 1.381138 2.782325 0.000000 29 C 2.783133 1.381959 2.421838 0.000000 30 C 2.404906 2.404192 1.399056 1.397813 0.000000 31 C 3.708679 3.708842 2.446906 2.446670 1.426639 32 H 6.798578 6.118318 8.059622 7.492496 8.366982 33 H 5.714638 5.017205 6.824008 6.249781 7.059039 34 H 6.936667 6.457525 8.173934 7.770494 8.546280 35 H 6.172891 4.574811 7.098290 5.755628 6.923388 36 H 7.649247 6.268172 8.689951 7.496876 8.626997 37 H 6.508579 5.458939 7.582110 6.698300 7.668276 38 H 6.897440 5.300271 7.763187 6.379561 7.540901 39 H 8.693454 6.920156 9.574262 7.990559 9.265459 40 H 11.126532 10.211625 12.356502 11.536074 12.548479 41 H 11.111330 9.382567 12.034789 10.451786 11.738561 42 H 9.201914 8.637635 10.363944 9.864984 10.669951 43 H 2.909033 4.307014 4.241681 5.304778 5.281070 44 H 9.835889 8.499043 10.615586 9.384933 10.411871 45 H 1.080613 3.394081 2.125517 3.863681 3.378920 46 H 3.383247 1.079585 3.861820 2.140918 3.387003 47 H 2.140183 3.862533 1.080221 3.399961 2.152188 48 H 3.863489 2.141636 3.400113 1.080369 2.150898 31 32 33 34 35 31 C 0.000000 32 H 9.763590 0.000000 33 H 8.377391 3.318291 0.000000 34 H 9.916356 2.560220 1.772557 0.000000 35 H 8.158668 3.051503 4.247981 4.686727 0.000000 36 H 9.895912 2.502260 4.720921 4.511929 1.770788 37 H 8.965369 2.478483 4.895780 4.821411 1.768229 38 H 8.713816 4.021761 2.545341 3.482287 3.454587 39 H 10.411585 4.279104 4.488173 4.651663 3.446416 40 H 13.901414 4.517162 6.118205 4.701328 6.453990 41 H 12.875840 5.767031 6.551820 6.204135 5.483795 42 H 11.971509 4.686034 3.629487 2.540446 6.708512 43 H 6.613900 5.156262 4.594612 5.168266 5.904663 44 H 11.438408 6.842404 4.767080 5.174596 7.102885 45 H 4.570324 6.833706 5.874087 6.907817 6.657700 46 H 4.584585 5.546364 4.573576 5.995818 3.688387 47 H 2.667616 8.937007 7.687606 8.989208 8.124745 48 H 2.667323 8.015257 6.766331 8.330430 5.952962 36 37 38 39 40 36 H 0.000000 37 H 1.767650 0.000000 38 H 3.936711 4.792915 0.000000 39 H 3.062350 4.608512 2.380779 0.000000 40 H 4.975198 6.181194 5.966092 4.938646 0.000000 41 H 4.435756 6.200701 4.705543 2.493363 4.286134 42 H 6.206840 6.989351 4.557647 5.339145 4.235029 43 H 6.830976 5.667010 6.561766 8.231877 9.345208 44 H 7.102544 8.264684 3.738740 4.569361 6.583888 45 H 7.983207 6.757979 7.388726 9.192686 11.164565 46 H 5.412770 4.808200 4.439592 5.916009 9.456895 47 H 9.684116 8.511022 8.772938 10.623814 13.256463 48 H 7.718204 7.077234 6.502164 7.972972 11.874110 41 42 43 44 45 41 H 0.000000 42 H 6.130041 0.000000 43 H 10.392006 7.470164 0.000000 44 H 5.468209 4.156307 9.289237 0.000000 45 H 11.550587 9.175878 2.246405 10.224830 0.000000 46 H 8.370283 8.114329 4.775280 7.785465 4.282026 47 H 13.080577 11.153895 4.689770 11.516385 2.448604 48 H 10.393309 10.319965 6.322772 9.432972 4.944015 46 47 48 46 H 0.000000 47 H 4.942038 0.000000 48 H 2.473819 4.291459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900196 0.0620109 0.0603225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3596695297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3198528207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000077 -0.000448 -0.000187 Rot= 1.000000 -0.000036 -0.000010 0.000026 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3642 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3642 236. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914882 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 -0.000006760 -0.000010254 -0.000087980 2 9 -0.000008048 -0.000008343 -0.000016253 3 9 -0.000066361 -0.000008672 -0.000022212 4 8 -0.000013649 0.000016766 -0.000039481 5 7 -0.000047491 0.000077971 0.000072098 6 7 0.000053722 0.000028919 -0.000004763 7 7 -0.000017073 0.000027161 -0.000008307 8 7 0.000007609 0.000021086 -0.000023235 9 7 -0.000021789 -0.000002740 0.000033668 10 6 -0.000022777 -0.000108608 0.000044023 11 6 -0.000009756 0.000068117 -0.000027319 12 6 0.000013887 -0.000040584 0.000011558 13 6 0.000026513 0.000009820 -0.000085447 14 6 0.000006238 0.000008502 0.000035004 15 6 -0.000011635 -0.000026288 0.000071094 16 6 0.000023863 0.000000594 0.000038537 17 6 0.000051851 0.000002618 0.000068510 18 6 0.000001809 0.000023168 -0.000022953 19 6 -0.000071419 -0.000009819 -0.000040892 20 6 -0.000047528 -0.000006520 -0.000007323 21 6 0.000058795 -0.000084473 -0.000017085 22 6 -0.000005126 -0.000028219 0.000025911 23 6 0.000116021 0.000013002 0.000052622 24 6 -0.000022033 -0.000005554 -0.000040358 25 6 -0.000003514 -0.000002120 -0.000005737 26 6 -0.000012405 0.000015682 -0.000024258 27 6 -0.000008689 -0.000029933 0.000083305 28 6 -0.000019324 0.000004465 -0.000045795 29 6 0.000038317 0.000009741 0.000001587 30 6 -0.000000327 -0.000007464 0.000058384 31 6 0.000042977 0.000021841 -0.000077547 32 1 0.000007068 -0.000004676 0.000014909 33 1 0.000007348 -0.000009537 -0.000015029 34 1 -0.000003933 0.000007387 0.000016162 35 1 -0.000007333 0.000005794 0.000001803 36 1 -0.000018846 -0.000001627 -0.000018967 37 1 0.000002367 -0.000008742 -0.000004772 38 1 0.000005612 0.000012589 -0.000008741 39 1 -0.000001720 -0.000000319 -0.000012239 40 1 0.000012669 -0.000001741 -0.000001510 41 1 0.000004430 0.000002952 0.000009546 42 1 -0.000011309 0.000007579 0.000014412 43 1 -0.000007146 -0.000000523 -0.000004954 44 1 -0.000006853 0.000007497 0.000006576 45 1 0.000001260 0.000002603 0.000009704 46 1 -0.000012899 0.000004484 -0.000008544 47 1 0.000000879 0.000001862 -0.000005553 48 1 0.000002509 0.000004557 0.000007841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116021 RMS 0.000032546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076799 RMS 0.000017603 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= -5.81D-07 DEPred=-5.36D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00376 0.00451 0.00556 0.00747 Eigenvalues --- 0.00971 0.01085 0.01328 0.01575 0.01739 Eigenvalues --- 0.01748 0.01783 0.01820 0.01855 0.02041 Eigenvalues --- 0.02110 0.02121 0.02181 0.02187 0.02213 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 0.02393 0.02463 0.02529 0.02586 Eigenvalues --- 0.02676 0.03229 0.04004 0.04906 0.04975 Eigenvalues --- 0.05530 0.05686 0.05747 0.05815 0.06135 Eigenvalues --- 0.06751 0.06977 0.08019 0.09303 0.12799 Eigenvalues --- 0.15522 0.15887 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16004 Eigenvalues --- 0.16009 0.16046 0.16162 0.16486 0.16837 Eigenvalues --- 0.18090 0.18706 0.19142 0.22024 0.22399 Eigenvalues --- 0.22513 0.22836 0.23357 0.23609 0.24182 Eigenvalues --- 0.24394 0.24569 0.24846 0.24968 0.24998 Eigenvalues --- 0.25038 0.25300 0.25589 0.25834 0.26635 Eigenvalues --- 0.28117 0.28238 0.29095 0.29858 0.30397 Eigenvalues --- 0.32021 0.32610 0.33460 0.34365 0.34925 Eigenvalues --- 0.34974 0.35066 0.35085 0.35364 0.35892 Eigenvalues --- 0.35916 0.35932 0.35956 0.36028 0.36093 Eigenvalues --- 0.36170 0.36259 0.36363 0.36477 0.36618 Eigenvalues --- 0.36680 0.40756 0.41697 0.42155 0.42901 Eigenvalues --- 0.43507 0.44955 0.46070 0.46205 0.46944 Eigenvalues --- 0.47348 0.47879 0.48000 0.48219 0.48535 Eigenvalues --- 0.48854 0.49312 0.49925 0.51474 0.53120 Eigenvalues --- 0.53667 0.54611 0.55935 0.57988 0.61688 Eigenvalues --- 0.65681 0.67948 1.29455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.76450807D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61131 -0.30244 -0.16049 -0.27596 0.11848 RFO-DIIS coefs: -0.05673 -0.00134 0.03279 0.03438 0.00000 Iteration 1 RMS(Cart)= 0.00256508 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29476 -0.00008 0.00027 -0.00030 -0.00004 3.29473 R2 3.23217 -0.00001 -0.00018 0.00005 -0.00013 3.23204 R3 2.55493 -0.00002 0.00004 -0.00004 -0.00000 2.55493 R4 2.53248 0.00007 -0.00001 0.00009 0.00008 2.53256 R5 2.65760 0.00005 -0.00009 0.00011 0.00002 2.65762 R6 1.83607 0.00001 -0.00004 0.00004 -0.00000 1.83607 R7 2.55141 0.00004 -0.00012 0.00010 -0.00002 2.55139 R8 2.73077 0.00006 -0.00005 0.00013 0.00008 2.73085 R9 2.53020 -0.00006 0.00003 -0.00008 -0.00005 2.53015 R10 2.44755 0.00005 0.00001 0.00003 0.00004 2.44759 R11 2.59988 -0.00001 0.00017 -0.00009 0.00008 2.59996 R12 2.49502 -0.00001 -0.00001 -0.00001 -0.00002 2.49500 R13 2.49642 0.00004 0.00004 0.00000 0.00005 2.49647 R14 2.55516 -0.00002 0.00012 -0.00009 0.00003 2.55519 R15 2.19129 -0.00003 0.00007 -0.00006 0.00001 2.19130 R16 2.93601 -0.00005 0.00010 -0.00018 -0.00008 2.93593 R17 2.91660 0.00003 -0.00008 0.00010 0.00001 2.91662 R18 2.88464 -0.00003 -0.00001 -0.00006 -0.00007 2.88457 R19 2.88382 -0.00002 -0.00007 -0.00002 -0.00008 2.88373 R20 2.83488 0.00000 -0.00006 0.00004 -0.00002 2.83486 R21 2.06056 0.00001 -0.00008 0.00006 -0.00002 2.06053 R22 2.05696 0.00000 -0.00002 0.00002 0.00000 2.05696 R23 2.05121 0.00001 -0.00001 0.00003 0.00002 2.05123 R24 2.62673 0.00003 -0.00012 0.00010 -0.00002 2.62670 R25 2.63104 -0.00006 0.00018 -0.00017 0.00001 2.63105 R26 2.05412 -0.00001 0.00005 -0.00004 0.00001 2.05413 R27 2.05723 0.00002 -0.00004 0.00007 0.00003 2.05726 R28 2.05685 0.00001 -0.00000 0.00002 0.00001 2.05686 R29 2.60841 0.00003 0.00001 0.00005 0.00006 2.60846 R30 2.62317 0.00002 -0.00010 0.00008 -0.00002 2.62316 R31 2.04018 0.00001 -0.00001 0.00001 0.00000 2.04018 R32 2.58614 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 -0.00003 -0.00005 -0.00008 2.61404 R35 2.03883 -0.00001 0.00001 -0.00002 -0.00001 2.03881 R36 2.61183 -0.00002 0.00012 -0.00009 0.00003 2.61185 R37 2.04017 -0.00001 0.00001 -0.00002 -0.00001 2.04015 R38 2.03543 0.00001 -0.00003 0.00004 0.00000 2.03543 R39 2.03393 -0.00001 0.00001 -0.00002 -0.00001 2.03392 R40 2.64387 -0.00001 0.00008 -0.00005 0.00003 2.64390 R41 2.64335 -0.00006 0.00005 -0.00011 -0.00006 2.64329 R42 2.03534 0.00001 -0.00002 0.00002 -0.00000 2.03533 R43 2.60997 0.00001 0.00004 -0.00002 0.00002 2.60999 R44 2.04206 0.00001 -0.00007 0.00006 -0.00001 2.04205 R45 2.61152 0.00004 -0.00002 0.00006 0.00005 2.61157 R46 2.04012 0.00001 -0.00004 0.00004 0.00000 2.04012 R47 2.64383 -0.00004 0.00003 -0.00007 -0.00004 2.64379 R48 2.04132 -0.00000 -0.00003 0.00001 -0.00002 2.04131 R49 2.64148 -0.00002 0.00006 -0.00007 -0.00001 2.64148 R50 2.04160 -0.00001 -0.00003 0.00000 -0.00003 2.04158 R51 2.69596 0.00004 -0.00010 0.00012 0.00002 2.69597 A1 1.56020 0.00002 -0.00008 0.00008 0.00000 1.56020 A2 1.86435 0.00002 -0.00010 0.00013 0.00003 1.86439 A3 2.09303 0.00001 -0.00015 0.00010 -0.00005 2.09298 A4 1.91282 -0.00000 0.00004 -0.00002 0.00002 1.91284 A5 2.26857 -0.00001 0.00020 -0.00015 0.00005 2.26861 A6 1.95345 -0.00001 -0.00006 0.00003 -0.00004 1.95342 A7 1.79043 0.00001 -0.00007 0.00004 -0.00002 1.79040 A8 1.79167 0.00002 -0.00020 0.00013 -0.00007 1.79160 A9 1.87189 0.00002 0.00001 -0.00001 -0.00000 1.87189 A10 1.89708 -0.00000 -0.00004 0.00000 -0.00004 1.89704 A11 1.92965 -0.00003 0.00009 -0.00014 -0.00005 1.92960 A12 1.92159 -0.00002 -0.00004 0.00003 -0.00000 1.92158 A13 1.91202 0.00000 -0.00016 0.00013 -0.00003 1.91200 A14 1.93070 0.00003 0.00014 -0.00002 0.00012 1.93082 A15 1.93890 -0.00002 0.00018 -0.00013 0.00005 1.93895 A16 1.94791 0.00001 -0.00002 0.00013 0.00011 1.94801 A17 1.85400 0.00001 -0.00031 0.00021 -0.00010 1.85390 A18 1.92341 0.00002 -0.00013 0.00018 0.00005 1.92345 A19 1.91289 -0.00000 0.00013 -0.00014 -0.00001 1.91288 A20 1.88451 -0.00002 0.00016 -0.00026 -0.00010 1.88441 A21 1.92827 0.00004 -0.00016 0.00017 0.00001 1.92828 A22 1.90165 -0.00000 -0.00013 0.00010 -0.00003 1.90162 A23 1.88109 -0.00002 0.00018 -0.00019 -0.00002 1.88107 A24 1.89146 -0.00003 -0.00003 -0.00008 -0.00011 1.89135 A25 1.95407 0.00001 0.00024 -0.00007 0.00017 1.95424 A26 1.90671 0.00001 -0.00011 0.00008 -0.00002 1.90669 A27 2.13834 0.00002 -0.00003 0.00000 -0.00003 2.13831 A28 2.11107 -0.00002 0.00010 -0.00005 0.00005 2.11112 A29 2.03378 0.00000 -0.00007 0.00005 -0.00002 2.03376 A30 1.91714 -0.00001 0.00017 -0.00013 0.00004 1.91718 A31 1.92999 0.00001 0.00002 0.00001 0.00003 1.93002 A32 1.92158 0.00001 -0.00009 0.00009 -0.00000 1.92157 A33 1.90173 -0.00000 -0.00002 -0.00003 -0.00005 1.90168 A34 1.89794 0.00000 -0.00005 0.00004 -0.00001 1.89794 A35 1.89493 -0.00000 -0.00003 0.00001 -0.00001 1.89492 A36 1.98676 0.00000 0.00002 -0.00000 0.00002 1.98678 A37 2.11773 -0.00006 -0.00001 -0.00018 -0.00019 2.11754 A38 2.17868 0.00005 -0.00001 0.00018 0.00017 2.17885 A39 2.07535 0.00001 -0.00009 0.00006 -0.00004 2.07531 A40 2.04810 -0.00000 -0.00003 0.00001 -0.00002 2.04808 A41 2.15971 -0.00001 0.00013 -0.00007 0.00006 2.15976 A42 2.12930 -0.00000 -0.00002 -0.00001 -0.00002 2.12927 A43 2.05983 0.00001 0.00005 0.00004 0.00008 2.05991 A44 2.09404 -0.00001 -0.00003 -0.00003 -0.00006 2.09398 A45 2.00010 -0.00001 -0.00005 -0.00000 -0.00006 2.00005 A46 2.07555 -0.00001 0.00016 -0.00008 0.00008 2.07563 A47 2.20753 0.00001 -0.00011 0.00008 -0.00003 2.20750 A48 2.04408 -0.00001 -0.00006 -0.00000 -0.00007 2.04401 A49 2.11351 -0.00000 0.00001 -0.00003 -0.00002 2.11349 A50 2.12560 0.00001 0.00006 0.00003 0.00009 2.12568 A51 2.06684 0.00000 0.00003 -0.00001 0.00001 2.06685 A52 2.12232 -0.00000 -0.00004 0.00002 -0.00003 2.12230 A53 2.09403 0.00000 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0.00007 -2.89791 D42 -2.94910 -0.00000 -0.00007 0.00002 -0.00005 -2.94915 D43 1.25182 -0.00000 0.00020 -0.00015 0.00005 1.25187 D44 -0.85234 0.00000 0.00021 -0.00016 0.00005 -0.85229 D45 -0.83329 0.00001 -0.00020 0.00019 -0.00001 -0.83329 D46 -2.91555 0.00001 0.00007 0.00002 0.00009 -2.91546 D47 1.26348 0.00001 0.00008 0.00001 0.00009 1.26357 D48 -3.03985 -0.00000 -0.00039 0.00019 -0.00019 -3.04004 D49 0.10157 -0.00000 -0.00007 -0.00010 -0.00016 0.10141 D50 1.18401 -0.00001 -0.00035 0.00021 -0.00014 1.18387 D51 -1.95775 -0.00001 -0.00003 -0.00009 -0.00012 -1.95787 D52 -0.93745 -0.00000 -0.00029 0.00009 -0.00020 -0.93765 D53 2.20397 -0.00000 0.00003 -0.00020 -0.00017 2.20379 D54 1.12577 0.00000 0.00008 0.00001 0.00010 1.12587 D55 -0.97383 0.00001 -0.00001 0.00013 0.00012 -0.97371 D56 -3.06782 0.00000 0.00007 0.00004 0.00011 -3.06771 D57 -1.04241 -0.00001 0.00008 -0.00018 -0.00011 -1.04252 D58 3.14118 -0.00001 -0.00002 -0.00007 -0.00009 3.14109 D59 1.04718 -0.00001 0.00006 -0.00015 -0.00009 1.04709 D60 -3.11396 0.00000 -0.00011 0.00011 -0.00000 -3.11396 D61 1.06963 0.00001 -0.00021 0.00023 0.00002 1.06964 D62 -1.02437 0.00000 -0.00013 0.00014 0.00001 -1.02435 D63 1.84137 0.00001 0.00101 0.00017 0.00118 1.84255 D64 -1.29444 0.00002 0.00086 0.00026 0.00112 -1.29331 D65 -2.27884 0.00001 0.00113 0.00022 0.00135 -2.27749 D66 0.86854 0.00001 0.00099 0.00031 0.00130 0.86984 D67 -0.19000 0.00001 0.00130 -0.00000 0.00130 -0.18870 D68 2.95738 0.00001 0.00116 0.00009 0.00125 2.95863 D69 0.00575 -0.00000 0.00030 -0.00029 0.00001 0.00576 D70 3.13881 -0.00000 0.00028 -0.00023 0.00005 3.13886 D71 -3.13568 -0.00000 -0.00001 -0.00001 -0.00002 -3.13570 D72 -0.00262 -0.00000 -0.00002 0.00005 0.00003 -0.00259 D73 -3.14064 0.00000 -0.00026 0.00026 -0.00001 -3.14064 D74 0.00737 0.00000 -0.00032 0.00034 0.00002 0.00739 D75 0.00079 0.00000 0.00004 -0.00002 0.00002 0.00081 D76 -3.13438 0.00000 -0.00002 0.00007 0.00005 -3.13434 D77 3.13578 0.00000 0.00003 -0.00002 0.00000 3.13579 D78 -0.00300 0.00000 -0.00001 0.00001 0.00000 -0.00300 D79 0.00261 -0.00000 0.00004 -0.00008 -0.00004 0.00256 D80 -3.13618 -0.00000 0.00001 -0.00005 -0.00004 -3.13622 D81 0.00089 -0.00000 -0.00007 0.00002 -0.00005 0.00084 D82 -3.14060 -0.00000 0.00013 -0.00009 0.00004 -3.14056 D83 3.13594 -0.00000 -0.00001 -0.00006 -0.00007 3.13587 D84 -0.00555 -0.00000 0.00019 -0.00017 0.00002 -0.00553 D85 0.00387 -0.00000 0.00002 0.00010 0.00011 0.00398 D86 -3.13821 -0.00000 -0.00072 0.00022 -0.00050 -3.13872 D87 -3.14065 0.00000 0.00029 0.00015 0.00044 -3.14021 D88 0.00046 0.00000 -0.00045 0.00027 -0.00018 0.00028 D89 -3.05757 -0.00001 -0.00455 -0.00023 -0.00479 -3.06235 D90 0.08369 -0.00001 -0.00473 -0.00008 -0.00481 0.07887 D91 0.08706 -0.00002 -0.00484 -0.00029 -0.00513 0.08193 D92 -3.05487 -0.00002 -0.00502 -0.00014 -0.00516 -3.06003 D93 -3.14134 0.00000 -0.00008 0.00007 -0.00001 -3.14135 D94 -0.00075 0.00000 -0.00007 0.00009 0.00001 -0.00073 D95 -0.00258 0.00000 -0.00004 0.00004 -0.00001 -0.00259 D96 3.13802 0.00000 -0.00004 0.00005 0.00001 3.13803 D97 3.13967 0.00000 0.00009 -0.00004 0.00005 3.13972 D98 -0.00092 -0.00000 0.00009 -0.00006 0.00003 -0.00089 D99 -0.00202 0.00000 -0.00010 0.00007 -0.00004 -0.00206 D100 3.14057 -0.00000 -0.00011 0.00005 -0.00006 3.14051 D101 -3.13894 -0.00000 -0.00032 0.00004 -0.00029 -3.13923 D102 0.00886 -0.00000 -0.00064 0.00005 -0.00059 0.00827 D103 0.00299 -0.00000 -0.00014 -0.00012 -0.00026 0.00273 D104 -3.13239 -0.00000 -0.00046 -0.00010 -0.00057 -3.13296 D105 3.13993 0.00000 0.00029 -0.00006 0.00023 3.14015 D106 0.00001 0.00000 0.00028 -0.00006 0.00022 0.00023 D107 -0.00200 0.00000 0.00012 0.00008 0.00020 -0.00180 D108 3.14127 0.00000 0.00010 0.00009 0.00019 3.14146 D109 -0.00208 0.00000 0.00007 0.00007 0.00013 -0.00194 D110 -3.14031 0.00000 -0.00005 0.00003 -0.00003 -3.14034 D111 3.13340 0.00000 0.00038 0.00006 0.00044 3.13383 D112 -0.00484 0.00000 0.00026 0.00001 0.00028 -0.00456 D113 0.00010 0.00000 -0.00001 -0.00001 -0.00002 0.00008 D114 -3.14078 0.00000 -0.00012 0.00003 -0.00009 -3.14087 D115 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D116 -0.00088 -0.00000 -0.00011 0.00003 -0.00008 -0.00096 D117 0.00013 0.00000 0.00004 0.00001 0.00005 0.00018 D118 -3.13981 -0.00000 0.00000 -0.00003 -0.00003 -3.13984 D119 3.13838 0.00000 0.00016 0.00005 0.00021 3.13859 D120 -0.00156 0.00000 0.00012 0.00001 0.00013 -0.00143 D121 0.00085 -0.00000 -0.00007 -0.00004 -0.00011 0.00074 D122 3.14079 -0.00000 -0.00003 -0.00000 -0.00003 3.14076 D123 -3.14145 -0.00000 0.00004 -0.00008 -0.00004 -3.14149 D124 -0.00151 -0.00000 0.00008 -0.00004 0.00004 -0.00147 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.016504 0.000006 NO RMS Displacement 0.002565 0.000004 NO Predicted change in Energy=-2.826735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747497 -1.557139 2.602995 2 9 0 -3.559603 -0.955561 1.729003 3 9 0 -6.920572 -0.960967 -1.518488 4 8 0 -0.781549 0.324842 -1.207159 5 7 0 -2.194170 1.986225 0.816585 6 7 0 1.565695 -1.041186 0.235143 7 7 0 -1.985888 2.729508 -0.291126 8 7 0 -3.810175 3.454761 0.811367 9 7 0 8.667069 0.755738 -1.750022 10 6 0 -1.504001 -0.180311 -0.111392 11 6 0 -0.862494 -1.541409 0.275441 12 6 0 -1.383574 0.815276 1.061814 13 6 0 -2.967944 -0.394066 -0.487186 14 6 0 -0.773211 -2.469543 -0.932570 15 6 0 0.493890 -1.358307 0.889542 16 6 0 -3.929936 -0.773904 0.441453 17 6 0 -3.404866 -0.213854 -1.796801 18 6 0 2.659135 -0.930752 1.062867 19 6 0 -5.260245 -0.971090 0.130434 20 6 0 -4.730860 -0.401208 -2.162185 21 6 0 -3.290309 2.421825 1.450131 22 6 0 2.399911 -1.173758 2.384468 23 6 0 -5.635171 -0.777048 -1.186860 24 6 0 3.956502 -0.573048 0.480260 25 6 0 -2.980051 3.597164 -0.246426 26 6 0 5.123451 -0.536162 1.251191 27 6 0 4.035834 -0.260093 -0.880740 28 6 0 6.335420 -0.194049 0.684038 29 6 0 5.243038 0.082598 -1.459615 30 6 0 6.401484 0.117842 -0.678187 31 6 0 7.651379 0.469743 -1.269164 32 1 0 -1.515852 -1.982992 1.028484 33 1 0 -0.341758 1.118363 1.148874 34 1 0 -1.708587 0.377883 2.000584 35 1 0 -0.100631 -2.046290 -1.674230 36 1 0 -1.754775 -2.607135 -1.382864 37 1 0 -0.391525 -3.442671 -0.629168 38 1 0 -1.026619 1.260614 -1.298212 39 1 0 -2.676291 0.074645 -2.539448 40 1 0 -5.972296 -1.261360 0.887229 41 1 0 -5.062462 -0.260575 -3.179930 42 1 0 -3.658001 1.967936 2.355083 43 1 0 3.074746 -1.149875 3.222593 44 1 0 -3.101813 4.356402 -1.000595 45 1 0 5.089925 -0.781490 2.303047 46 1 0 3.134732 -0.289021 -1.474610 47 1 0 7.231630 -0.169264 1.286577 48 1 0 5.295488 0.323582 -2.511444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435862 0.000000 3 F 8.725901 4.673579 0.000000 4 O 4.516316 4.240055 6.279956 0.000000 5 N 4.939645 3.369128 6.039651 2.975102 0.000000 6 N 2.557807 5.339253 8.665933 3.075032 4.862086 7 N 5.850014 4.487453 6.283083 2.841120 1.350139 8 N 7.007243 4.511739 5.882299 4.800356 2.183597 9 N 9.328331 12.826678 15.683598 9.474003 11.228004 10 C 3.785868 2.865932 5.650539 1.406351 2.455882 11 C 2.830165 3.119368 6.344715 2.384858 3.809252 12 C 3.541900 2.883766 6.361709 2.398166 1.445104 13 C 4.970559 2.361531 4.124104 2.411538 2.822115 14 C 3.955409 4.140059 6.356820 2.807856 4.993249 15 C 1.743495 4.159051 7.805815 2.975884 4.291490 16 C 5.211920 1.352011 3.580540 3.719879 3.282060 17 C 6.197156 3.606295 3.604972 2.742201 3.624351 18 C 2.533518 6.254363 9.921447 4.309042 5.667803 19 C 6.523034 2.334062 2.340029 4.850496 4.314780 20 C 7.352246 4.101280 2.350004 4.127503 4.583416 21 C 5.784905 3.399563 5.782283 4.213361 1.338898 22 C 1.710323 5.999421 10.106916 5.026656 5.792179 23 C 7.463913 3.583589 1.340172 4.977170 4.846644 24 C 3.971417 7.628729 11.065994 5.109082 6.670365 25 C 6.969982 4.996549 6.158117 4.057648 2.083920 26 C 4.692413 8.706298 12.365682 6.453978 7.752348 27 C 4.963053 8.061334 10.997308 4.863730 6.836652 28 C 6.063439 9.979145 13.459592 7.382217 8.804833 29 C 6.277215 9.419743 12.208436 6.034738 8.007307 30 C 6.748280 10.303884 13.392055 7.205458 8.922470 31 C 8.171013 11.692160 14.644141 8.434400 10.177667 32 H 2.789836 2.392334 6.061568 3.295967 4.032332 33 H 3.234077 3.871982 7.397245 2.524675 2.072446 34 H 3.184267 2.297410 6.429711 3.339436 2.055337 35 H 4.387852 4.973547 6.907517 2.510791 5.181529 36 H 4.821922 3.958385 5.423442 3.094274 5.111712 37 H 3.911455 4.667269 7.041179 3.831494 5.900224 38 H 5.129000 4.526751 6.302589 0.971606 2.522312 39 H 6.389817 4.478977 4.486510 2.329730 3.892241 40 H 6.941683 2.573555 2.603255 5.817762 4.982573 41 H 8.299333 5.180658 2.589114 4.749817 5.408082 42 H 5.647657 2.991404 5.850418 4.864494 2.123702 43 H 2.442509 6.803173 11.064354 6.055452 6.586766 44 H 7.922942 5.989761 6.567004 4.656154 3.121489 45 H 4.421343 8.670303 12.605094 6.929626 7.932708 46 H 4.892226 7.451277 10.077826 3.973111 6.230852 47 H 6.760409 10.828883 14.449222 8.406777 9.680534 48 H 7.097804 9.901022 12.323480 6.215427 8.362723 6 7 8 9 10 6 N 0.000000 7 N 5.206614 0.000000 8 N 7.031753 2.251557 0.000000 9 N 7.589422 10.932046 13.020255 0.000000 10 C 3.206903 2.954922 4.402689 10.344658 0.000000 11 C 2.479506 4.452386 5.825612 10.009593 1.553627 12 C 3.581623 2.420230 3.594162 10.436733 1.543408 13 C 4.636205 3.280181 4.148381 11.759690 1.526447 14 C 2.978966 5.377003 6.881994 10.009472 2.539482 15 C 1.295209 4.924784 6.457299 8.845186 2.526086 16 C 5.505993 4.073068 4.246502 12.877379 2.557958 17 C 5.433208 3.597768 4.519463 12.110900 2.540673 18 C 1.375839 6.066880 7.819716 6.844841 4.390188 19 C 6.827102 4.959189 4.706860 14.159382 3.846190 20 C 6.767818 4.564769 4.955619 13.454103 3.829773 21 C 6.086823 2.197307 1.321074 12.489824 3.521415 22 C 2.309348 6.452094 7.903354 7.752046 4.738859 23 C 7.344680 5.139605 5.023119 14.395160 4.310370 24 C 2.448509 6.842069 8.755236 5.378593 5.506486 25 C 6.512297 1.320298 1.352150 12.082628 4.057866 26 C 3.734305 7.974085 9.794416 4.820115 6.775425 27 C 2.820796 6.748814 8.844390 4.820363 5.593571 28 C 4.865124 8.873685 10.782538 3.501903 7.879684 29 C 4.202137 7.786454 9.924189 3.501633 6.885446 30 C 5.055925 8.793101 10.845819 2.586235 7.931384 31 C 6.448364 9.946859 12.025230 1.159587 9.251162 32 H 3.318481 4.916295 5.905948 10.904705 2.132865 33 H 3.022736 2.715244 4.195544 9.470694 2.150729 34 H 3.981389 3.295295 3.911277 11.039205 2.194055 35 H 2.726276 5.317463 7.085229 9.204871 2.809588 36 H 4.011940 5.452069 6.766527 10.957123 2.751182 37 H 3.216344 6.383733 7.831786 10.046943 3.485496 38 H 3.790720 2.022886 4.124657 9.717335 1.926838 39 H 5.190172 3.546816 4.892732 11.391176 2.708269 40 H 7.569346 5.762551 5.188672 15.011155 4.704420 41 H 7.496969 5.172147 5.594854 13.841154 4.699470 42 H 6.390302 3.221548 2.148689 13.047170 3.916399 43 H 3.348717 7.280511 8.626635 7.722197 5.746341 44 H 7.242005 2.096526 2.144281 12.330166 4.891365 45 H 4.094370 8.314082 9.969088 5.620177 7.047751 46 H 2.439444 6.060767 8.214215 5.636854 4.836117 47 H 5.828257 9.790539 11.631029 3.483826 8.846790 48 H 4.828839 7.983528 10.186189 3.483401 7.228223 11 12 13 14 15 11 C 0.000000 12 C 2.538478 0.000000 13 C 2.516130 2.524309 0.000000 14 C 1.526006 3.891034 3.053330 0.000000 15 C 1.500142 2.877327 3.848302 2.482032 0.000000 16 C 3.166358 3.065011 1.389991 3.837713 4.484701 17 C 3.538395 3.649165 1.392289 3.572203 4.870986 18 C 3.659893 4.403648 5.861289 4.258010 2.213850 19 C 4.436947 4.368884 2.443165 4.848588 5.816893 20 C 4.712359 4.803990 2.431778 4.631733 6.125935 21 C 4.793893 2.523376 3.433127 5.994875 5.378087 22 C 3.902109 4.474420 6.137441 4.769748 2.429357 23 C 5.049853 5.066370 2.783940 5.154402 6.497284 24 C 4.919594 5.548159 6.993993 5.288002 3.574049 25 C 5.582233 3.463976 3.998504 6.491985 6.157546 26 C 6.147695 6.648581 8.277247 6.578556 4.715882 27 C 5.193471 5.856613 7.016105 5.292567 4.109177 28 C 7.334324 7.793865 9.378931 7.637011 5.959967 29 C 6.551744 7.127862 8.282092 6.556406 5.490824 30 C 7.511851 8.007569 9.385345 7.631220 6.287802 31 C 8.883500 9.337196 10.683055 8.928965 7.696195 32 H 1.090388 2.801591 2.632586 2.152668 2.109170 33 H 2.847533 1.088496 3.443979 4.170328 2.626681 34 H 2.715819 1.085465 2.893248 4.193585 3.016567 35 H 2.153266 4.161783 3.515736 1.086999 2.720239 36 H 2.163772 4.222219 2.678001 1.088653 3.432185 37 H 2.157527 4.687610 3.994006 1.088446 2.726722 38 H 3.217865 2.428059 2.676654 3.756592 3.735902 39 H 3.718210 3.897273 2.125213 3.560430 4.884810 40 H 5.153910 5.039768 3.415750 5.639314 6.466914 41 H 5.587473 5.716998 3.414045 5.322391 6.974143 42 H 4.945227 2.859053 3.759485 6.230722 5.518143 43 H 4.933647 5.329860 7.130765 5.814952 3.485311 44 H 6.436380 4.443585 4.780006 7.212526 7.011390 45 H 6.334032 6.782073 8.536085 6.906164 4.842959 46 H 4.539710 5.297925 6.182935 4.507826 3.702246 47 H 8.271640 8.674191 10.355099 8.619360 6.853364 48 H 7.011823 7.590771 8.537970 6.864655 6.119705 16 17 18 19 20 16 C 0.000000 17 C 2.366248 0.000000 18 C 6.620167 6.742682 0.000000 19 C 1.380339 2.780300 7.974186 0.000000 20 C 2.749420 1.388116 8.080433 2.420974 0.000000 21 C 3.411633 4.183599 6.840003 4.139339 4.805573 22 C 6.633412 7.218023 1.368531 7.987473 8.492160 23 C 2.357804 2.379805 8.595372 1.383288 1.382133 24 C 7.889091 7.713869 1.466473 9.231968 9.081977 25 C 4.525670 4.136181 7.349605 5.119595 4.766806 26 C 9.092635 9.062358 2.502802 10.453057 10.429611 27 C 8.091086 7.497021 2.474407 9.377903 8.860978 28 C 10.284581 10.051275 3.768463 11.634849 11.428318 29 C 9.406971 8.659551 3.750513 10.675086 10.010310 30 C 10.430103 9.875517 4.258638 11.740339 11.242808 31 C 11.772838 11.089917 5.685266 13.066939 12.444914 32 H 2.763024 3.831509 4.305683 3.981321 4.797779 33 H 4.117784 4.453587 3.634781 5.440087 5.704071 34 H 2.948202 4.200911 4.654980 4.234556 5.202861 35 H 4.556167 3.780319 4.043814 5.570860 4.937957 36 H 3.379377 2.936313 5.317374 4.153917 3.785569 37 H 4.559484 4.568243 4.298749 5.512725 5.516381 38 H 3.949044 2.842307 4.895055 4.994509 4.150843 39 H 3.343265 1.079619 6.515694 3.859876 2.142432 40 H 2.146524 3.859142 8.639546 1.078894 3.402933 41 H 3.828908 2.159364 8.835923 3.391528 1.079603 42 H 3.354641 4.697065 7.069542 4.019219 5.212444 43 H 7.545970 8.249596 2.210240 8.891877 9.512298 44 H 5.393081 4.648981 8.087051 5.858347 5.161195 45 H 9.209966 9.449468 2.732959 10.577438 10.794940 46 H 7.335934 6.547961 2.660226 8.574206 7.896383 47 H 11.209834 11.074487 4.640864 12.570860 12.451864 48 H 9.748462 8.746183 4.615128 10.958065 10.058576 21 22 23 24 25 21 C 0.000000 22 C 6.795573 0.000000 23 C 4.762866 8.801949 0.000000 24 C 7.901024 2.531765 9.737612 0.000000 25 C 2.087100 7.656846 5.202674 8.126162 0.000000 26 C 8.920797 3.018032 11.034041 1.399094 9.219218 27 C 8.142359 3.764653 9.689648 1.398770 8.031403 28 C 10.004217 4.397673 12.129930 2.417523 10.100349 29 C 9.314324 4.943559 10.915531 2.418298 9.024589 30 C 10.186704 5.201987 12.080589 2.792359 10.015253 31 C 11.442278 6.605152 13.345174 4.219006 11.128974 32 H 4.767484 4.222174 4.830201 5.677600 5.908250 33 H 3.237858 3.781172 6.088388 4.667221 3.879679 34 H 2.642450 4.408482 5.187652 5.942128 4.126675 35 H 6.316623 4.846343 5.699091 4.824168 6.494479 36 H 5.972785 5.788676 4.294776 6.342510 6.425427 37 H 6.864310 4.692769 5.908670 5.326435 7.510408 38 H 3.745143 5.588328 5.040161 5.599712 3.222052 39 H 4.669369 7.181315 3.363011 7.316563 4.214067 40 H 4.590835 8.505484 2.156399 9.960945 5.817556 41 H 5.636778 9.353258 2.137070 9.738396 5.274850 42 H 1.077103 6.824178 4.897908 8.243313 3.143540 43 H 7.510832 1.076302 9.769592 2.937790 8.439730 44 H 3.127967 8.503545 5.727557 8.735686 1.077051 45 H 9.012048 2.719683 11.278615 2.156536 9.528742 46 H 7.562007 4.026810 8.788183 2.139508 7.348567 47 H 10.837513 5.055678 13.116473 3.397006 10.991565 48 H 9.685691 5.881866 11.065496 3.398106 9.183202 26 27 28 29 30 26 C 0.000000 27 C 2.409202 0.000000 28 C 1.381149 2.782264 0.000000 29 C 2.783098 1.381983 2.421793 0.000000 30 C 2.404909 2.404197 1.399034 1.397809 0.000000 31 C 3.708699 3.708868 2.446909 2.446683 1.426648 32 H 6.798769 6.118393 8.059866 7.492656 8.367224 33 H 5.711079 5.018245 6.820792 6.250358 7.057656 34 H 6.933528 6.458128 8.171074 7.770796 8.544980 35 H 6.174917 4.574982 7.100350 5.756129 6.924815 36 H 7.650959 6.268324 8.691739 7.497330 8.628247 37 H 6.511413 5.458351 7.584843 6.698169 7.669722 38 H 6.895739 5.302382 7.761764 6.381408 7.541026 39 H 8.693561 6.922137 9.574654 7.992614 9.266724 40 H 11.125376 10.212292 12.355579 11.536795 12.548433 41 H 11.111418 9.384309 12.035215 10.453736 11.739846 42 H 9.197988 8.638852 10.360262 9.865846 10.668496 43 H 2.908653 4.307290 4.241445 5.305050 5.281134 44 H 9.831718 8.501317 10.611595 9.386833 10.410667 45 H 1.080607 3.394034 2.125450 3.863641 3.378867 46 H 3.383205 1.079585 3.861760 2.140860 3.386960 47 H 2.140160 3.862464 1.080213 3.399927 2.152178 48 H 3.863441 2.141635 3.400074 1.080355 2.150904 31 32 33 34 35 31 C 0.000000 32 H 9.763873 0.000000 33 H 8.376028 3.318342 0.000000 34 H 9.915072 2.560441 1.772553 0.000000 35 H 8.160156 3.051478 4.247715 4.686832 0.000000 36 H 9.897265 2.502246 4.720768 4.512226 1.770773 37 H 8.966877 2.478423 4.895604 4.821502 1.768235 38 H 8.714010 4.021672 2.545094 3.482292 3.454628 39 H 10.412997 4.279092 4.488108 4.651913 3.446882 40 H 13.901484 4.516703 6.118374 4.701691 6.453963 41 H 12.877350 5.766794 6.551723 6.204341 5.484130 42 H 11.970038 4.685990 3.629626 2.540503 6.708521 43 H 6.613970 5.155753 4.595401 5.167942 5.904697 44 H 11.437193 6.842540 4.766866 5.174628 7.103192 45 H 4.570265 6.834062 5.868964 6.903288 6.660354 46 H 4.584543 5.546435 4.577049 5.998289 3.687195 47 H 2.667646 8.937262 7.683303 8.985358 8.127217 48 H 2.667367 8.015343 6.768172 8.331771 5.952757 36 37 38 39 40 36 H 0.000000 37 H 1.767662 0.000000 38 H 3.936605 4.792896 0.000000 39 H 3.062486 4.608778 2.380884 0.000000 40 H 4.975129 6.180824 5.966258 4.938691 0.000000 41 H 4.435829 6.200788 4.705625 2.493271 4.286158 42 H 6.206914 6.989298 4.557526 5.338982 4.235435 43 H 6.830674 5.666393 6.562723 8.232557 9.344267 44 H 7.102921 8.264935 3.738838 4.569746 6.585044 45 H 7.985539 6.762105 7.385890 9.192216 11.162775 46 H 5.411963 4.805701 4.444021 5.918963 9.458419 47 H 9.686311 8.514562 8.770653 10.623788 13.255030 48 H 7.718096 7.075997 6.505305 7.975714 11.875436 41 42 43 44 45 41 H 0.000000 42 H 6.129857 0.000000 43 H 10.392176 7.470155 0.000000 44 H 5.469015 4.156283 9.290010 0.000000 45 H 11.550123 9.169965 2.245488 10.218442 0.000000 46 H 8.372748 8.117981 4.775812 7.790965 4.282055 47 H 13.080624 11.148695 4.689289 11.510554 2.448455 48 H 10.395924 10.322400 6.323128 9.437211 4.943962 46 47 48 46 H 0.000000 47 H 4.941971 0.000000 48 H 2.473697 4.291446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899988 0.0620135 0.0603213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3256216431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2858064553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000070 -0.000182 0.000075 Rot= 1.000000 -0.000132 -0.000002 0.000006 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 4.22D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3456 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3320 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914919 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033009 0.000012072 -0.000084824 2 9 -0.000008015 -0.000003253 -0.000013308 3 9 -0.000039023 -0.000005021 -0.000010782 4 8 -0.000010140 0.000021136 -0.000040490 5 7 -0.000019793 0.000035614 0.000059480 6 7 0.000054450 0.000023200 0.000017363 7 7 -0.000012994 0.000038186 -0.000005349 8 7 0.000026447 -0.000020516 -0.000038622 9 7 -0.000035112 -0.000018937 0.000026166 10 6 -0.000003271 -0.000094919 0.000032220 11 6 -0.000010333 0.000067952 -0.000014130 12 6 -0.000006459 -0.000026275 0.000012740 13 6 0.000007496 0.000014080 -0.000084767 14 6 0.000005364 -0.000009645 0.000008330 15 6 0.000006144 -0.000025981 0.000063430 16 6 0.000005141 -0.000005347 0.000049917 17 6 0.000050198 0.000004008 0.000065193 18 6 -0.000032714 0.000022383 -0.000029056 19 6 -0.000033012 -0.000004575 -0.000021194 20 6 -0.000048954 -0.000013966 0.000000637 21 6 0.000048825 -0.000056665 0.000010512 22 6 0.000017874 -0.000038283 0.000033686 23 6 0.000075582 0.000014300 0.000007966 24 6 0.000002050 -0.000002582 -0.000026602 25 6 -0.000022784 0.000021643 -0.000004945 26 6 0.000000813 0.000015146 -0.000028605 27 6 -0.000009781 -0.000012137 0.000037825 28 6 -0.000037791 -0.000003830 -0.000024831 29 6 0.000026116 -0.000001094 0.000027330 30 6 0.000001171 -0.000011560 0.000022979 31 6 0.000054136 0.000048300 -0.000053060 32 1 0.000006547 -0.000016045 0.000018354 33 1 0.000006171 -0.000007273 -0.000010779 34 1 -0.000007522 -0.000002931 0.000004625 35 1 -0.000006907 0.000007328 0.000004302 36 1 -0.000011472 -0.000000384 -0.000013273 37 1 0.000000214 -0.000005655 -0.000006982 38 1 0.000004464 0.000011050 -0.000008407 39 1 0.000002496 0.000001191 -0.000005201 40 1 0.000007995 -0.000002213 -0.000001845 41 1 0.000000006 0.000004331 0.000007426 42 1 -0.000013136 0.000010118 0.000015798 43 1 -0.000000549 0.000000722 -0.000008272 44 1 -0.000003840 0.000007118 0.000002925 45 1 -0.000000311 -0.000001182 0.000012130 46 1 -0.000012346 0.000001937 -0.000001931 47 1 0.000006280 0.000002123 -0.000004256 48 1 0.000003293 0.000006323 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094919 RMS 0.000027187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073456 RMS 0.000015179 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= -3.75D-07 DEPred=-2.83D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00302 0.00427 0.00543 0.00730 Eigenvalues --- 0.00976 0.01087 0.01333 0.01579 0.01743 Eigenvalues --- 0.01773 0.01808 0.01857 0.01887 0.02104 Eigenvalues --- 0.02113 0.02126 0.02181 0.02187 0.02206 Eigenvalues --- 0.02223 0.02226 0.02236 0.02239 0.02255 Eigenvalues --- 0.02260 0.02285 0.02293 0.02315 0.02319 Eigenvalues --- 0.02332 0.02425 0.02476 0.02534 0.02582 Eigenvalues --- 0.02907 0.03345 0.03991 0.04924 0.05055 Eigenvalues --- 0.05533 0.05687 0.05747 0.05839 0.06066 Eigenvalues --- 0.06789 0.06921 0.08080 0.09338 0.12773 Eigenvalues --- 0.15425 0.15958 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16016 0.16051 0.16251 0.16456 0.16898 Eigenvalues --- 0.18285 0.18803 0.19539 0.22032 0.22401 Eigenvalues --- 0.22546 0.22775 0.23295 0.23696 0.24169 Eigenvalues --- 0.24511 0.24579 0.24689 0.24974 0.25009 Eigenvalues --- 0.25049 0.25345 0.25544 0.25629 0.27281 Eigenvalues --- 0.27876 0.28279 0.29089 0.29717 0.30690 Eigenvalues --- 0.31992 0.32659 0.33873 0.34605 0.34933 Eigenvalues --- 0.34975 0.35048 0.35140 0.35405 0.35896 Eigenvalues --- 0.35932 0.35934 0.36008 0.36033 0.36099 Eigenvalues --- 0.36183 0.36292 0.36371 0.36492 0.36588 Eigenvalues --- 0.37123 0.40822 0.41580 0.42148 0.42905 Eigenvalues --- 0.43518 0.45069 0.46029 0.46466 0.46887 Eigenvalues --- 0.47324 0.47955 0.48020 0.48255 0.48788 Eigenvalues --- 0.48970 0.49681 0.50118 0.50839 0.53228 Eigenvalues --- 0.53645 0.55189 0.55917 0.57481 0.61707 Eigenvalues --- 0.65760 0.66387 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.57620439D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39468 0.47356 -1.07578 0.25432 -0.17589 RFO-DIIS coefs: -0.02887 0.07870 0.09078 -0.01149 0.00000 Iteration 1 RMS(Cart)= 0.00280874 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000421 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 3.29473 -0.00007 0.00002 -0.00020 -0.00017 3.29455 R2 3.23204 0.00001 -0.00018 0.00009 -0.00009 3.23195 R3 2.55493 -0.00001 0.00001 -0.00003 -0.00001 2.55492 R4 2.53256 0.00004 0.00009 0.00001 0.00010 2.53266 R5 2.65762 0.00005 -0.00002 0.00009 0.00008 2.65770 R6 1.83607 0.00001 -0.00001 0.00001 0.00001 1.83608 R7 2.55139 0.00005 -0.00003 0.00007 0.00004 2.55143 R8 2.73085 0.00003 0.00009 0.00001 0.00009 2.73095 R9 2.53015 -0.00004 -0.00006 -0.00001 -0.00007 2.53008 R10 2.44759 0.00002 0.00005 -0.00001 0.00005 2.44764 R11 2.59996 -0.00003 0.00012 -0.00009 0.00003 2.59999 R12 2.49500 -0.00000 -0.00003 0.00001 -0.00001 2.49499 R13 2.49647 0.00002 0.00008 -0.00003 0.00005 2.49652 R14 2.55519 -0.00003 0.00007 -0.00008 -0.00001 2.55519 R15 2.19130 -0.00005 0.00003 -0.00005 -0.00001 2.19129 R16 2.93593 -0.00004 -0.00005 -0.00011 -0.00016 2.93577 R17 2.91662 0.00002 -0.00001 0.00004 0.00003 2.91665 R18 2.88457 -0.00002 -0.00011 0.00003 -0.00009 2.88448 R19 2.88373 0.00000 -0.00011 0.00005 -0.00006 2.88368 R20 2.83486 0.00001 -0.00006 0.00005 -0.00001 2.83485 R21 2.06053 0.00002 -0.00007 0.00009 0.00002 2.06056 R22 2.05696 0.00000 -0.00000 0.00001 0.00001 2.05697 R23 2.05123 0.00001 0.00004 -0.00001 0.00003 2.05126 R24 2.62670 0.00003 -0.00005 0.00005 -0.00000 2.62670 R25 2.63105 -0.00006 0.00004 -0.00009 -0.00005 2.63100 R26 2.05413 -0.00001 0.00003 -0.00003 0.00000 2.05413 R27 2.05726 0.00002 0.00003 0.00002 0.00005 2.05730 R28 2.05686 0.00000 0.00002 -0.00000 0.00002 2.05688 R29 2.60846 0.00001 0.00007 -0.00001 0.00006 2.60852 R30 2.62316 0.00003 -0.00005 0.00007 0.00002 2.62318 R31 2.04018 0.00001 0.00001 -0.00000 0.00000 2.04019 R32 2.58615 0.00002 -0.00000 0.00004 0.00003 2.58618 R33 2.77123 -0.00000 -0.00007 0.00005 -0.00002 2.77121 R34 2.61404 -0.00002 -0.00011 0.00003 -0.00007 2.61396 R35 2.03881 -0.00001 -0.00001 -0.00000 -0.00002 2.03880 R36 2.61185 -0.00003 0.00006 -0.00007 -0.00001 2.61185 R37 2.04015 -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 2.64390 -0.00001 0.00005 -0.00003 0.00002 2.64392 R41 2.64329 -0.00004 -0.00009 0.00001 -0.00008 2.64321 R42 2.03533 0.00001 -0.00000 0.00001 0.00001 2.03534 R43 2.60999 -0.00000 0.00006 -0.00006 0.00000 2.61000 R44 2.04205 0.00001 -0.00004 0.00005 0.00001 2.04206 R45 2.61157 0.00002 0.00006 -0.00000 0.00005 2.61162 R46 2.04012 0.00001 0.00001 0.00000 0.00001 2.04013 R47 2.64379 -0.00002 -0.00006 0.00000 -0.00005 2.64374 R48 2.04131 0.00000 -0.00003 0.00003 -0.00000 2.04130 R49 2.64148 -0.00002 0.00001 -0.00004 -0.00003 2.64145 R50 2.04158 0.00000 -0.00005 0.00003 -0.00002 2.04156 R51 2.69597 0.00003 -0.00000 0.00006 0.00005 2.69603 A1 1.56020 0.00001 -0.00002 0.00004 0.00003 1.56022 A2 1.86439 0.00002 0.00007 0.00001 0.00008 1.86447 A3 2.09298 0.00002 -0.00009 0.00009 0.00000 2.09299 A4 1.91284 -0.00001 0.00002 -0.00002 -0.00000 1.91283 A5 2.26861 -0.00002 0.00011 -0.00013 -0.00002 2.26859 A6 1.95342 -0.00000 -0.00006 0.00002 -0.00004 1.95338 A7 1.79040 0.00002 -0.00000 0.00001 0.00001 1.79041 A8 1.79160 0.00004 -0.00009 0.00009 -0.00000 1.79160 A9 1.87189 0.00001 -0.00000 0.00010 0.00009 1.87199 A10 1.89704 0.00001 -0.00009 0.00008 -0.00001 1.89702 A11 1.92960 -0.00002 -0.00013 0.00004 -0.00008 1.92951 A12 1.92158 -0.00002 0.00002 -0.00013 -0.00011 1.92148 A13 1.91200 0.00001 0.00001 -0.00002 -0.00001 1.91199 A14 1.93082 0.00001 0.00019 -0.00007 0.00012 1.93094 A15 1.93895 -0.00001 0.00015 -0.00010 0.00005 1.93900 A16 1.94801 -0.00000 0.00007 0.00005 0.00012 1.94814 A17 1.85390 0.00001 -0.00018 0.00012 -0.00006 1.85384 A18 1.92345 0.00002 -0.00001 0.00014 0.00013 1.92358 A19 1.91288 -0.00000 0.00005 -0.00009 -0.00004 1.91284 A20 1.88441 -0.00002 -0.00009 -0.00014 -0.00022 1.88418 A21 1.92828 0.00003 -0.00003 0.00010 0.00007 1.92835 A22 1.90162 -0.00000 -0.00010 0.00011 0.00001 1.90163 A23 1.88107 -0.00001 0.00006 -0.00011 -0.00005 1.88102 A24 1.89135 -0.00002 -0.00019 0.00002 -0.00017 1.89118 A25 1.95424 -0.00001 0.00030 -0.00018 0.00012 1.95436 A26 1.90669 0.00001 -0.00005 0.00007 0.00003 1.90671 A27 2.13831 0.00001 0.00000 -0.00007 -0.00006 2.13825 A28 2.11112 -0.00002 0.00003 0.00002 0.00005 2.11117 A29 2.03376 0.00001 -0.00004 0.00005 0.00001 2.03377 A30 1.91718 -0.00001 0.00008 -0.00010 -0.00002 1.91716 A31 1.93002 0.00000 0.00006 -0.00002 0.00003 1.93005 A32 1.92157 0.00001 -0.00003 0.00007 0.00004 1.92162 A33 1.90168 -0.00000 -0.00006 -0.00001 -0.00007 1.90161 A34 1.89794 0.00000 -0.00003 0.00005 0.00003 1.89796 A35 1.89492 -0.00000 -0.00002 0.00001 -0.00001 1.89491 A36 1.98678 0.00000 0.00003 0.00001 0.00004 1.98682 A37 2.11754 -0.00005 -0.00019 -0.00010 -0.00029 2.11725 A38 2.17885 0.00004 0.00016 0.00009 0.00025 2.17910 A39 2.07531 0.00001 -0.00005 0.00001 -0.00004 2.07527 A40 2.04808 0.00000 -0.00005 0.00006 0.00001 2.04809 A41 2.15976 -0.00001 0.00010 -0.00007 0.00003 2.15980 A42 2.12927 -0.00000 -0.00003 0.00000 -0.00003 2.12924 A43 2.05991 0.00000 0.00011 -0.00004 0.00007 2.05998 A44 2.09398 -0.00000 -0.00008 0.00003 -0.00005 2.09394 A45 2.00005 0.00000 -0.00006 0.00002 -0.00004 2.00001 A46 2.07563 -0.00002 0.00008 -0.00005 0.00003 2.07567 A47 2.20750 0.00002 -0.00002 0.00002 0.00001 2.20751 A48 2.04401 -0.00000 -0.00010 0.00003 -0.00007 2.04394 A49 2.11349 -0.00000 -0.00001 -0.00002 -0.00003 2.11346 A50 2.12568 0.00001 0.00011 -0.00001 0.00010 2.12578 A51 2.06685 -0.00000 0.00003 -0.00002 0.00001 2.06686 A52 2.12230 0.00000 -0.00005 0.00004 -0.00001 2.12229 A53 2.09404 -0.00000 0.00002 -0.00002 0.00000 2.09404 A54 1.92597 -0.00002 0.00004 -0.00003 0.00001 1.92598 A55 2.14116 0.00003 -0.00012 0.00017 0.00005 2.14120 A56 2.21604 -0.00001 0.00008 -0.00014 -0.00005 2.21598 A57 1.92431 -0.00002 0.00011 -0.00010 0.00002 1.92432 A58 2.10743 0.00001 -0.00019 0.00012 -0.00007 2.10736 A59 2.25145 0.00001 0.00008 -0.00003 0.00005 2.25150 A60 2.06730 -0.00000 0.00003 -0.00002 0.00001 2.06732 A61 2.08317 -0.00001 -0.00008 0.00001 -0.00006 2.08310 A62 2.13271 0.00001 0.00004 0.00001 0.00005 2.13276 A63 2.12400 0.00002 0.00003 -0.00001 0.00002 2.12402 A64 2.08439 -0.00001 0.00008 0.00000 0.00008 2.08446 A65 2.07480 -0.00001 -0.00011 0.00001 -0.00010 2.07470 A66 2.00375 -0.00003 0.00004 -0.00005 -0.00001 2.00374 A67 2.12312 0.00002 0.00004 0.00001 0.00005 2.12318 A68 2.15630 0.00001 -0.00008 0.00003 -0.00004 2.15625 A69 2.10850 0.00001 0.00005 -0.00000 0.00005 2.10855 A70 2.09960 -0.00000 0.00008 -0.00001 0.00006 2.09966 A71 2.07507 -0.00000 -0.00013 0.00002 -0.00011 2.07496 A72 2.10899 -0.00000 0.00011 -0.00005 0.00006 2.10905 A73 2.07362 -0.00001 0.00005 -0.00002 0.00002 2.07365 A74 2.10057 0.00001 -0.00016 0.00007 -0.00009 2.10049 A75 2.09035 0.00001 -0.00000 0.00005 0.00005 2.09039 A76 2.09979 -0.00000 -0.00005 0.00001 -0.00004 2.09975 A77 2.09304 -0.00001 0.00005 -0.00006 -0.00001 2.09303 A78 2.08982 0.00002 -0.00005 0.00007 0.00003 2.08985 A79 2.10080 -0.00000 -0.00001 -0.00002 -0.00003 2.10077 A80 2.09257 -0.00001 0.00006 -0.00006 0.00000 2.09257 A81 2.09390 -0.00003 -0.00000 -0.00008 -0.00008 2.09382 A82 2.09405 0.00002 -0.00000 0.00006 0.00006 2.09411 A83 2.09523 0.00000 0.00000 0.00002 0.00002 2.09525 A84 3.14207 -0.00002 -0.00063 0.00045 -0.00018 3.14189 A85 3.14170 0.00002 -0.00004 0.00068 0.00063 3.14233 D1 0.00586 -0.00001 -0.00016 -0.00004 -0.00020 0.00565 D2 -3.13059 -0.00000 -0.00007 0.00009 0.00002 -3.13058 D3 -0.00529 0.00001 0.00016 0.00010 0.00025 -0.00503 D4 3.13731 -0.00000 0.00060 -0.00017 0.00043 3.13773 D5 -2.89025 0.00001 0.00025 0.00007 0.00032 -2.88993 D6 -0.81317 -0.00001 0.00022 0.00001 0.00023 -0.81294 D7 1.30928 -0.00000 0.00031 0.00001 0.00032 1.30960 D8 3.02797 -0.00001 0.00016 -0.00031 -0.00016 3.02781 D9 0.01442 -0.00001 -0.00016 0.00016 -0.00000 0.01441 D10 -1.01118 0.00000 -0.00046 0.00012 -0.00034 -1.01152 D11 1.06476 -0.00000 -0.00077 0.00027 -0.00050 1.06426 D12 3.13177 0.00000 -0.00085 0.00035 -0.00050 3.13128 D13 1.97277 -0.00000 -0.00008 -0.00045 -0.00053 1.97224 D14 -2.23448 -0.00001 -0.00039 -0.00030 -0.00069 -2.23517 D15 -0.16747 -0.00001 -0.00047 -0.00021 -0.00068 -0.16815 D16 -0.02079 0.00001 0.00020 -0.00017 0.00003 -0.02076 D17 3.12710 0.00000 0.00001 -0.00003 -0.00002 3.12708 D18 -3.01744 0.00001 -0.00014 0.00034 0.00020 -3.01724 D19 0.13045 0.00001 -0.00033 0.00048 0.00015 0.13060 D20 -0.00464 0.00000 0.00011 -0.00002 0.00009 -0.00455 D21 3.13160 -0.00000 0.00002 -0.00016 -0.00014 3.13146 D22 0.00041 0.00001 0.00002 0.00010 0.00012 0.00053 D23 -3.13880 0.00000 -0.00038 0.00011 -0.00027 -3.13907 D24 -0.00380 0.00000 0.00007 -0.00010 -0.00003 -0.00383 D25 3.13257 0.00000 0.00007 -0.00008 -0.00001 3.13257 D26 0.01705 -0.00001 -0.00015 0.00010 -0.00005 0.01700 D27 -3.13118 -0.00000 0.00006 -0.00004 0.00001 -3.13117 D28 -0.00813 0.00000 0.00005 0.00000 0.00005 -0.00808 D29 3.13880 0.00000 0.00005 -0.00002 0.00002 3.13882 D30 -0.92659 0.00000 0.00053 0.00002 0.00055 -0.92604 D31 1.22780 0.00002 0.00068 0.00017 0.00084 1.22864 D32 -3.00565 0.00001 0.00051 0.00010 0.00061 -3.00505 D33 -2.98778 -0.00000 0.00064 -0.00007 0.00057 -2.98721 D34 -0.83339 0.00002 0.00078 0.00008 0.00086 -0.83253 D35 1.21634 0.00000 0.00061 0.00002 0.00063 1.21697 D36 1.16833 -0.00001 0.00038 0.00012 0.00050 1.16883 D37 -2.96047 0.00001 0.00053 0.00027 0.00079 -2.95967 D38 -0.91073 -0.00001 0.00036 0.00020 0.00056 -0.91018 D39 1.28841 -0.00001 -0.00014 0.00008 -0.00006 1.28835 D40 -0.79375 -0.00001 0.00012 -0.00013 -0.00001 -0.79376 D41 -2.89791 -0.00001 0.00012 -0.00011 0.00000 -2.89791 D42 -2.94915 -0.00000 -0.00018 0.00017 -0.00001 -2.94917 D43 1.25187 -0.00000 0.00007 -0.00003 0.00004 1.25191 D44 -0.85229 0.00000 0.00007 -0.00002 0.00005 -0.85224 D45 -0.83329 0.00001 -0.00004 0.00001 -0.00002 -0.83331 D46 -2.91546 0.00001 0.00022 -0.00019 0.00003 -2.91543 D47 1.26357 0.00001 0.00022 -0.00018 0.00004 1.26361 D48 -3.04004 0.00000 0.00006 0.00001 0.00007 -3.03997 D49 0.10141 0.00000 0.00010 -0.00004 0.00006 0.10147 D50 1.18387 -0.00001 0.00014 -0.00012 0.00001 1.18388 D51 -1.95787 -0.00001 0.00018 -0.00018 0.00000 -1.95787 D52 -0.93765 0.00001 -0.00002 0.00010 0.00008 -0.93757 D53 2.20379 0.00000 0.00003 0.00004 0.00007 2.20386 D54 1.12587 -0.00000 0.00006 0.00016 0.00021 1.12608 D55 -0.97371 0.00000 0.00005 0.00024 0.00030 -0.97342 D56 -3.06771 -0.00000 0.00006 0.00020 0.00026 -3.06745 D57 -1.04252 -0.00001 -0.00013 0.00006 -0.00007 -1.04259 D58 3.14109 -0.00000 -0.00014 0.00015 0.00001 3.14110 D59 1.04709 -0.00001 -0.00013 0.00011 -0.00003 1.04707 D60 -3.11396 0.00000 -0.00004 0.00019 0.00015 -3.11382 D61 1.06964 0.00001 -0.00005 0.00028 0.00023 1.06987 D62 -1.02435 0.00001 -0.00005 0.00024 0.00019 -1.02416 D63 1.84255 0.00001 0.00183 -0.00006 0.00176 1.84431 D64 -1.29331 0.00001 0.00192 0.00009 0.00201 -1.29130 D65 -2.27749 0.00000 0.00206 -0.00005 0.00201 -2.27548 D66 0.86984 0.00001 0.00216 0.00010 0.00225 0.87209 D67 -0.18870 0.00000 0.00206 -0.00016 0.00190 -0.18680 D68 2.95863 0.00001 0.00215 -0.00001 0.00214 2.96077 D69 0.00576 -0.00000 0.00014 -0.00020 -0.00006 0.00570 D70 3.13886 -0.00000 0.00012 -0.00011 0.00001 3.13887 D71 -3.13570 0.00000 0.00009 -0.00014 -0.00005 -3.13574 D72 -0.00259 0.00000 0.00008 -0.00005 0.00002 -0.00257 D73 -3.14064 0.00000 -0.00005 0.00007 0.00002 -3.14062 D74 0.00739 0.00000 0.00001 0.00003 0.00004 0.00744 D75 0.00081 -0.00000 -0.00001 0.00002 0.00001 0.00082 D76 -3.13434 0.00000 0.00005 -0.00002 0.00003 -3.13430 D77 3.13579 -0.00000 -0.00008 0.00011 0.00003 3.13582 D78 -0.00300 0.00000 -0.00006 0.00009 0.00003 -0.00296 D79 0.00256 -0.00000 -0.00006 0.00002 -0.00004 0.00252 D80 -3.13622 -0.00000 -0.00004 0.00000 -0.00004 -3.13626 D81 0.00084 0.00000 -0.00007 0.00005 -0.00002 0.00082 D82 -3.14056 -0.00000 0.00012 -0.00012 0.00000 -3.14056 D83 3.13587 -0.00000 -0.00013 0.00009 -0.00004 3.13582 D84 -0.00553 -0.00000 0.00006 -0.00008 -0.00003 -0.00556 D85 0.00398 -0.00001 -0.00013 -0.00013 -0.00026 0.00372 D86 -3.13872 0.00000 -0.00062 0.00017 -0.00046 -3.13918 D87 -3.14021 -0.00001 0.00030 -0.00014 0.00016 -3.14005 D88 0.00028 0.00000 -0.00019 0.00016 -0.00003 0.00025 D89 -3.06235 -0.00001 -0.00449 -0.00015 -0.00464 -3.06699 D90 0.07887 -0.00001 -0.00465 0.00003 -0.00462 0.07425 D91 0.08193 -0.00001 -0.00494 -0.00014 -0.00508 0.07685 D92 -3.06003 -0.00001 -0.00510 0.00004 -0.00506 -3.06509 D93 -3.14135 0.00000 -0.00002 0.00002 0.00001 -3.14134 D94 -0.00073 0.00000 -0.00002 0.00006 0.00003 -0.00070 D95 -0.00259 0.00000 -0.00004 0.00004 0.00000 -0.00258 D96 3.13803 0.00000 -0.00004 0.00007 0.00003 3.13806 D97 3.13972 -0.00000 0.00008 -0.00006 0.00002 3.13974 D98 -0.00089 -0.00000 0.00009 -0.00009 -0.00000 -0.00089 D99 -0.00206 0.00000 -0.00011 0.00011 0.00000 -0.00206 D100 3.14051 0.00000 -0.00010 0.00008 -0.00002 3.14049 D101 -3.13923 -0.00000 -0.00036 0.00012 -0.00025 -3.13947 D102 0.00827 -0.00000 -0.00064 0.00009 -0.00055 0.00772 D103 0.00273 -0.00000 -0.00020 -0.00006 -0.00027 0.00247 D104 -3.13296 -0.00000 -0.00048 -0.00009 -0.00056 -3.13352 D105 3.14015 -0.00000 0.00031 -0.00012 0.00019 3.14034 D106 0.00023 0.00000 0.00029 -0.00010 0.00019 0.00041 D107 -0.00180 0.00000 0.00015 0.00005 0.00021 -0.00159 D108 3.14146 0.00000 0.00013 0.00007 0.00020 -3.14152 D109 -0.00194 0.00000 0.00011 0.00005 0.00016 -0.00179 D110 -3.14034 -0.00000 -0.00003 -0.00000 -0.00003 -3.14037 D111 3.13383 0.00000 0.00038 0.00007 0.00045 3.13428 D112 -0.00456 0.00000 0.00024 0.00002 0.00026 -0.00430 D113 0.00008 -0.00000 -0.00001 -0.00003 -0.00004 0.00005 D114 -3.14087 0.00000 -0.00010 0.00004 -0.00006 -3.14093 D115 3.13999 -0.00000 0.00001 -0.00005 -0.00003 3.13995 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00006 -0.00102 D117 0.00018 -0.00000 0.00004 -0.00003 0.00002 0.00020 D118 -3.13984 -0.00000 -0.00002 -0.00007 -0.00009 -3.13992 D119 3.13859 0.00000 0.00018 0.00003 0.00020 3.13879 D120 -0.00143 -0.00000 0.00012 -0.00002 0.00010 -0.00133 D121 0.00074 0.00000 -0.00009 0.00002 -0.00008 0.00066 D122 3.14076 0.00000 -0.00003 0.00006 0.00003 3.14078 D123 -3.14149 -0.00000 0.00000 -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 0.000073 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.016084 0.000006 NO RMS Displacement 0.002809 0.000004 NO Predicted change in Energy=-2.449388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747133 -1.561991 2.601055 2 9 0 -3.558372 -0.954915 1.729482 3 9 0 -6.922023 -0.959100 -1.515301 4 8 0 -0.782149 0.323617 -1.209046 5 7 0 -2.192047 1.986074 0.815849 6 7 0 1.565236 -1.041178 0.234266 7 7 0 -1.983973 2.729419 -0.291883 8 7 0 -3.807396 3.455326 0.811577 9 7 0 8.666975 0.759063 -1.747300 10 6 0 -1.503965 -0.181060 -0.112586 11 6 0 -0.862943 -1.542370 0.273969 12 6 0 -1.381963 0.814575 1.060440 13 6 0 -2.968254 -0.394091 -0.487249 14 6 0 -0.774380 -2.470519 -0.934045 15 6 0 0.493543 -1.360021 0.888059 16 6 0 -3.929704 -0.773250 0.442228 17 6 0 -3.406114 -0.213883 -1.796525 18 6 0 2.658618 -0.931948 1.062252 19 6 0 -5.260398 -0.969828 0.132339 20 6 0 -4.732517 -0.400599 -2.160785 21 6 0 -3.287642 2.422076 1.449977 22 6 0 2.399421 -1.177818 2.383346 23 6 0 -5.636224 -0.775795 -1.184658 24 6 0 3.955944 -0.572927 0.480394 25 6 0 -2.977713 3.597517 -0.246586 26 6 0 5.121897 -0.531815 1.252633 27 6 0 4.036393 -0.262964 -0.881180 28 6 0 6.333916 -0.188811 0.686123 29 6 0 5.243668 0.080658 -1.459426 30 6 0 6.401114 0.119929 -0.676736 31 6 0 7.651067 0.472845 -1.267053 32 1 0 -1.516334 -1.983696 1.027150 33 1 0 -0.339852 1.116968 1.146436 34 1 0 -1.706389 0.377551 1.999603 35 1 0 -0.101667 -2.047625 -1.675789 36 1 0 -1.756088 -2.607499 -1.384274 37 1 0 -0.393253 -3.443909 -0.630751 38 1 0 -1.026563 1.259584 -1.299891 39 1 0 -2.678027 0.074066 -2.539866 40 1 0 -5.971934 -1.259616 0.889791 41 1 0 -5.064871 -0.259980 -3.178278 42 1 0 -3.655143 1.968255 2.355047 43 1 0 3.074226 -1.155751 3.221534 44 1 0 -3.099541 4.356931 -1.000573 45 1 0 5.087597 -0.774249 2.305142 46 1 0 3.136098 -0.294930 -1.476130 47 1 0 7.229295 -0.160753 1.289749 48 1 0 5.296897 0.319250 -2.511751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434585 0.000000 3 F 8.724896 4.673626 0.000000 4 O 4.517863 4.239930 6.279905 0.000000 5 N 4.941103 3.369121 6.039949 2.975193 0.000000 6 N 2.557778 5.338021 8.666100 3.075066 4.860007 7 N 5.851856 4.487645 6.283809 2.841382 1.350158 8 N 7.008526 4.511628 5.882382 4.800275 2.183592 9 N 9.328417 12.825164 15.685112 9.474453 11.224689 10 C 3.786589 2.865773 5.650514 1.406393 2.455997 11 C 2.829851 3.119128 6.344615 2.384904 3.809208 12 C 3.543248 2.883655 6.361810 2.398204 1.445154 13 C 4.970484 2.361495 4.124126 2.411463 2.822365 14 C 3.954409 4.140294 6.357339 2.807647 4.993308 15 C 1.743403 4.158138 7.805606 2.976554 4.291148 16 C 5.211089 1.352003 3.580563 3.719802 3.282212 17 C 6.197222 3.606250 3.605004 2.742122 3.624675 18 C 2.533504 6.252734 9.921351 4.309770 5.666084 19 C 6.521935 2.334091 2.340049 4.850467 4.315011 20 C 7.351906 4.101227 2.350002 4.127433 4.583727 21 C 5.785947 3.399336 5.782210 4.213245 1.338860 22 C 1.710276 5.997710 10.106266 5.028119 5.792136 23 C 7.463040 3.583541 1.340225 4.977082 4.846886 24 C 3.971388 7.626997 11.066260 5.109552 6.667744 25 C 6.971661 4.996664 6.158732 4.057740 2.083937 26 C 4.692341 8.703647 12.365276 6.453634 7.747536 27 C 4.963131 8.060695 10.998800 4.865174 6.836047 28 C 6.063393 9.976616 13.459552 7.381912 8.799943 29 C 6.277310 9.418994 12.210170 6.035908 8.006081 30 C 6.748353 10.302258 13.393038 7.205838 8.919233 31 C 8.171115 11.690561 14.645376 8.434735 10.174243 32 H 2.788959 2.391982 6.060967 3.295951 4.032407 33 H 3.236398 3.871887 7.397289 2.524545 2.072500 34 H 3.184860 2.297449 6.429932 3.339545 2.055354 35 H 4.387219 4.973801 6.908538 2.510716 5.181570 36 H 4.821001 3.959133 5.424138 3.093655 5.111899 37 H 3.909816 4.667308 7.041416 3.831438 5.900256 38 H 5.130756 4.526716 6.302809 0.971609 2.522399 39 H 6.390419 4.478966 4.486498 2.329745 3.892656 40 H 6.940152 2.573559 2.603353 5.817698 4.982722 41 H 8.299115 5.180597 2.589069 4.749755 5.408413 42 H 5.648291 2.990922 5.849914 4.864328 2.123699 43 H 2.442414 6.801316 11.063511 6.057243 6.587261 44 H 7.924787 5.989944 6.567838 4.656328 3.121522 45 H 4.421281 8.666995 12.604004 6.928834 7.926575 46 H 4.892446 7.451674 10.080102 3.975750 6.232597 47 H 6.760282 10.825794 14.448718 8.406059 9.674457 48 H 7.097902 9.900876 12.325952 6.217062 8.362745 6 7 8 9 10 6 N 0.000000 7 N 5.204913 0.000000 8 N 7.029724 2.251541 0.000000 9 N 7.589609 10.929008 13.016436 0.000000 10 C 3.206260 2.955240 4.402633 10.344280 0.000000 11 C 2.479682 4.452536 5.825444 10.010068 1.553544 12 C 3.579436 2.420294 3.594194 10.433965 1.543426 13 C 4.635929 3.280745 4.148388 11.759934 1.526400 14 C 2.980230 5.377252 6.882007 10.011532 2.539431 15 C 1.295234 4.924821 6.456895 8.845373 2.526118 16 C 5.505397 4.073509 4.246438 12.877046 2.557874 17 C 5.433493 3.598535 4.519549 12.112329 2.540650 18 C 1.375855 6.065718 7.817950 6.844958 4.389894 19 C 6.826768 4.959773 4.706864 14.159584 3.846159 20 C 6.768183 4.565556 4.955698 13.455934 3.829735 21 C 6.084613 2.197291 1.321100 12.486035 3.521283 22 C 2.309347 6.452712 7.903231 7.752159 4.739159 23 C 7.344712 5.140283 5.023142 14.396314 4.310292 24 C 2.448535 6.839921 8.752483 5.378719 5.505978 25 C 6.510538 1.320290 1.352147 12.079227 4.058022 26 C 3.734483 7.969603 9.788979 4.820118 6.774134 27 C 2.820719 6.748810 8.843989 4.820476 5.594015 28 C 4.865287 8.869038 10.776905 3.501881 7.878475 29 C 4.202139 7.785748 9.923084 3.501733 6.885711 30 C 5.056066 8.790178 10.842214 2.586257 7.930897 31 C 6.448532 9.943695 12.021325 1.159580 9.250675 32 H 3.318596 4.916501 5.905794 10.905048 2.132756 33 H 3.019770 2.715123 4.195701 9.467033 2.150622 34 H 3.979037 3.295337 3.911309 11.035918 2.194166 35 H 2.727601 5.317745 7.085329 9.207154 2.809645 36 H 4.013007 5.452333 6.766644 10.959278 2.751065 37 H 3.218237 6.383979 7.831738 10.049845 3.485449 38 H 3.790062 2.023148 4.124635 9.716757 1.926930 39 H 5.190843 3.547680 4.892910 11.393263 2.708357 40 H 7.568775 5.763036 5.188644 15.010894 4.704338 41 H 7.497603 5.172979 5.594970 13.843762 4.699442 42 H 6.388017 3.221556 2.148689 13.043235 3.916164 43 H 3.348723 7.281759 8.627088 7.722348 5.746843 44 H 7.240480 2.096552 2.144257 12.326928 4.891600 45 H 4.094729 8.308269 9.961975 5.620078 7.045989 46 H 2.439251 6.063353 8.216455 5.636934 4.837603 47 H 5.828444 9.784629 11.623821 3.483769 8.845156 48 H 4.828734 7.984222 10.186640 3.483568 7.228971 11 12 13 14 15 11 C 0.000000 12 C 2.538327 0.000000 13 C 2.516015 2.524388 0.000000 14 C 1.525975 3.890882 3.053565 0.000000 15 C 1.500137 2.876821 3.848185 2.482116 0.000000 16 C 3.166209 3.065022 1.389991 3.838087 4.484214 17 C 3.538297 3.649269 1.392265 3.572436 4.871134 18 C 3.659973 4.401890 5.861052 4.258859 2.213852 19 C 4.436832 4.368950 2.443213 4.849083 5.816460 20 C 4.712247 4.804077 2.431747 4.632096 6.125981 21 C 4.793641 2.523374 3.433024 5.994792 5.377488 22 C 3.901973 4.474212 6.137303 4.769610 2.429291 23 C 5.049697 5.066407 2.783908 5.154844 6.497039 24 C 4.919767 5.545707 6.993771 5.289373 3.574064 25 C 5.582264 3.464031 3.998868 6.492175 6.157453 26 C 6.147952 6.644539 8.276273 6.580746 4.715984 27 C 5.193722 5.855729 7.016941 5.293358 4.109201 28 C 7.334629 7.789845 9.378129 7.639307 5.960073 29 C 6.552066 7.126523 8.282884 6.557548 5.490895 30 C 7.512230 8.004785 9.385370 7.633108 6.287943 31 C 8.883929 9.334325 10.683148 8.930982 7.696366 32 H 1.090399 2.801693 2.632170 2.152620 2.109010 33 H 2.847262 1.088500 3.443940 4.169806 2.626172 34 H 2.715752 1.085481 2.893470 4.193618 3.015690 35 H 2.153225 4.161525 3.516266 1.086999 2.720365 36 H 2.163788 4.222225 2.678278 1.088678 3.432279 37 H 2.157539 4.687468 3.994072 1.088454 2.726863 38 H 3.217880 2.428066 2.676787 3.756475 3.736332 39 H 3.718206 3.897478 2.125238 3.560540 4.885297 40 H 5.153734 5.039764 3.415767 5.639789 6.466256 41 H 5.587373 5.717099 3.414005 5.322723 6.974321 42 H 4.944872 2.859080 3.759141 6.230540 5.517343 43 H 4.933449 5.330115 7.130691 5.814570 3.485220 44 H 6.436504 4.443663 4.780476 7.212827 7.011470 45 H 6.334398 6.777082 8.534559 6.908867 4.843200 46 H 4.539965 5.298873 6.184726 4.507648 3.702284 47 H 8.271940 8.669349 10.353848 8.622012 6.853463 48 H 7.012097 7.590327 8.539332 6.865303 6.119712 16 17 18 19 20 16 C 0.000000 17 C 2.366232 0.000000 18 C 6.619335 6.743086 0.000000 19 C 1.380370 2.780349 7.973519 0.000000 20 C 2.749374 1.388126 8.080791 2.420971 0.000000 21 C 3.411439 4.183550 6.837969 4.139197 4.805493 22 C 6.632454 7.218361 1.368548 7.986434 8.492217 23 C 2.357748 2.379815 8.595196 1.383249 1.382130 24 C 7.888284 7.714478 1.466462 9.231449 9.082670 25 C 4.525965 4.136739 7.348289 5.120047 4.767434 26 C 9.091013 9.062308 2.502817 10.451745 10.429675 27 C 8.091384 7.498745 2.474416 9.378550 8.862850 28 C 10.283139 10.051485 3.768493 11.633778 11.428722 29 C 9.407241 8.661357 3.750561 10.675797 10.012381 30 C 10.429556 9.876592 4.258732 11.740231 11.244158 31 C 11.772367 11.091130 5.685389 13.066963 12.446478 32 H 2.762547 3.831011 4.305535 3.980783 4.797183 33 H 4.117751 4.453554 3.632625 5.440118 5.704054 34 H 2.948371 4.201125 4.652601 4.234748 5.203057 35 H 4.556741 3.781079 4.044846 5.571668 4.938896 36 H 3.380115 2.936313 5.318139 4.154789 3.785830 37 H 4.559625 4.568307 4.300015 5.512938 5.516516 38 H 3.949128 2.842536 4.895211 4.994689 4.151077 39 H 3.343280 1.079620 6.516678 3.859927 2.142414 40 H 2.146525 3.859182 8.638492 1.078885 3.402952 41 H 3.828853 2.159362 8.836625 3.391505 1.079595 42 H 3.354119 4.696732 7.067254 4.018657 5.212000 43 H 7.544924 8.250021 2.210275 8.890650 9.512353 44 H 5.393478 4.649716 8.086030 5.858938 5.162053 45 H 9.207723 9.448852 2.733053 10.575459 10.794385 46 H 7.337196 6.550554 2.660294 8.575769 7.899052 47 H 11.207885 11.074287 4.640860 12.569274 12.451854 48 H 9.749344 8.748610 4.615139 10.959444 10.061337 21 22 23 24 25 21 C 0.000000 22 C 6.795080 0.000000 23 C 4.762722 8.801357 0.000000 24 C 7.898081 2.531775 9.737723 0.000000 25 C 2.087114 7.657281 5.203222 8.123836 0.000000 26 C 8.915423 3.017898 11.033453 1.399103 9.214268 27 C 8.141574 3.764807 9.690955 1.398725 8.031420 28 C 9.998730 4.397608 12.129659 2.417565 10.095181 29 C 9.312900 4.943723 10.917008 2.418327 9.023879 30 C 10.183063 5.202095 12.081300 2.792463 10.012045 31 C 11.438405 6.605292 13.346085 4.219139 11.125461 32 H 4.767300 4.221593 4.829556 5.677591 5.908297 33 H 3.238042 3.781482 6.088359 4.664035 3.879684 34 H 2.642449 4.407279 5.187806 5.939143 4.126720 35 H 6.316572 4.846502 5.700007 4.825771 6.494759 36 H 5.972877 5.788541 4.295397 6.343799 6.425646 37 H 6.864160 4.692439 5.908840 5.328480 7.510572 38 H 3.745082 5.589681 5.040339 5.599365 3.222169 39 H 4.669436 7.182319 3.363002 7.317796 4.214695 40 H 4.590652 8.503939 2.156415 9.960016 5.817943 41 H 5.636729 9.353596 2.137061 9.739555 5.275541 42 H 1.077109 6.823220 4.897347 8.240181 3.143550 43 H 7.510834 1.076293 9.768871 2.937850 8.440817 44 H 3.127977 8.504290 5.728309 8.733650 1.077055 45 H 9.005134 2.719425 11.277369 2.156588 9.522231 46 H 7.563641 4.027126 8.790325 2.139489 7.351300 47 H 10.830635 5.055498 13.115737 3.397023 10.984896 48 H 9.685633 5.882054 11.067675 3.398097 9.184073 26 27 28 29 30 26 C 0.000000 27 C 2.409099 0.000000 28 C 1.381151 2.782184 0.000000 29 C 2.783023 1.382012 2.421700 0.000000 30 C 2.404918 2.404227 1.399006 1.397793 0.000000 31 C 3.708754 3.708932 2.446951 2.446709 1.426677 32 H 6.798891 6.118449 8.060046 7.492812 8.367463 33 H 5.706178 5.016668 6.815873 6.248211 7.053982 34 H 6.928954 6.456680 8.166548 7.768932 8.541707 35 H 6.177293 4.576020 7.102855 5.757517 6.926944 36 H 7.653001 6.269194 8.693950 7.498561 8.630146 37 H 6.514930 5.459203 7.588454 6.699564 7.672449 38 H 6.894060 5.303489 7.760075 6.382093 7.540393 39 H 8.694191 6.924468 9.575553 7.995038 9.268449 40 H 11.123598 10.212554 12.354030 11.537109 12.547887 41 H 11.112026 9.386676 12.036238 10.456408 11.741842 42 H 9.192503 8.637780 10.354688 9.864181 10.664723 43 H 2.908406 4.307563 4.241328 5.305334 5.281292 44 H 9.826944 8.501720 10.606546 9.386490 10.407665 45 H 1.080613 3.393979 2.125388 3.863573 3.378828 46 H 3.383143 1.079591 3.861688 2.140840 3.386955 47 H 2.140138 3.862383 1.080211 3.399847 2.152145 48 H 3.863357 2.141636 3.399990 1.080346 2.150885 31 32 33 34 35 31 C 0.000000 32 H 9.764179 0.000000 33 H 8.372252 3.318503 0.000000 34 H 9.911715 2.560718 1.772584 0.000000 35 H 8.162396 3.051433 4.246920 4.686695 0.000000 36 H 9.899334 2.502314 4.720368 4.512606 1.770748 37 H 8.969779 2.478339 4.895186 4.821477 1.768258 38 H 8.713283 4.021673 2.544882 3.482356 3.454614 39 H 10.414857 4.278728 4.488154 4.652199 3.447583 40 H 13.901063 4.516141 6.118363 4.701795 6.454703 41 H 12.879631 5.766190 6.551713 6.204539 5.485121 42 H 11.966045 4.685695 3.629957 2.540536 6.708362 43 H 6.614167 5.155003 4.596435 5.167050 5.904702 44 H 11.433840 6.842642 4.766853 5.174688 7.103626 45 H 4.570251 6.834320 5.863148 6.897698 6.663164 46 H 4.584554 5.546482 4.577503 5.998552 3.687130 47 H 2.667691 8.937455 7.677571 8.979984 8.130049 48 H 2.667392 8.015454 6.766951 8.330770 5.953606 36 37 38 39 40 36 H 0.000000 37 H 1.767682 0.000000 38 H 3.936198 4.792877 0.000000 39 H 3.062050 4.608802 2.381243 0.000000 40 H 4.976094 6.181008 5.966386 4.938732 0.000000 41 H 4.435915 6.200913 4.705884 2.493228 4.286167 42 H 6.206968 6.989022 4.557436 5.338809 4.234813 43 H 6.830298 5.665614 6.564571 8.233747 9.342420 44 H 7.103194 8.265220 3.739036 4.570561 6.585569 45 H 7.988030 6.766555 7.383474 9.192314 11.160287 46 H 5.412014 4.804899 4.446945 5.922140 9.459622 47 H 9.688864 8.518842 8.768283 10.624317 13.252921 48 H 7.718916 7.076534 6.506842 7.978742 11.876441 41 42 43 44 45 41 H 0.000000 42 H 6.129441 0.000000 43 H 10.392541 7.469580 0.000000 44 H 5.469989 4.156279 9.291461 0.000000 45 H 11.550108 9.162932 2.244767 10.212051 0.000000 46 H 8.375824 8.119167 4.776284 7.794174 4.282068 47 H 13.081271 11.141747 4.688967 11.503908 2.448320 48 H 10.399328 10.322014 6.323484 9.438575 4.943886 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.473617 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): 0.2899999 0.0620270 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3534498565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3136351544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000068 -0.000099 0.000154 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 808 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3319 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914946 A.U. after 7 cycles NFock= 7 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 -0.000033440 -0.000002813 -0.000057679 2 9 -0.000011243 -0.000001745 -0.000007334 3 9 -0.000004271 -0.000000608 0.000002940 4 8 -0.000008660 0.000017175 -0.000021995 5 7 0.000023229 0.000008145 0.000032855 6 7 0.000040282 0.000001692 0.000021460 7 7 0.000001509 0.000021098 -0.000009562 8 7 0.000034779 -0.000028918 -0.000018946 9 7 -0.000029453 0.000008475 0.000018521 10 6 0.000008122 -0.000048507 0.000015872 11 6 -0.000008864 0.000043347 0.000002491 12 6 -0.000018421 0.000002214 0.000010035 13 6 -0.000007762 0.000015358 -0.000062071 14 6 0.000005417 -0.000021003 -0.000014669 15 6 0.000010554 0.000002390 0.000040553 16 6 -0.000017221 -0.000014015 0.000043473 17 6 0.000032074 0.000004605 0.000040767 18 6 -0.000048184 0.000002897 -0.000025953 19 6 0.000012818 0.000000892 0.000005277 20 6 -0.000034087 -0.000013266 0.000006454 21 6 0.000004736 -0.000033023 0.000014348 22 6 0.000026423 -0.000012073 0.000030838 23 6 0.000018742 0.000010698 -0.000032440 24 6 0.000020904 -0.000000252 -0.000005168 25 6 -0.000034181 0.000018389 0.000001933 26 6 0.000010882 0.000006581 -0.000017977 27 6 -0.000006194 0.000002942 -0.000014458 28 6 -0.000034756 -0.000005229 0.000003681 29 6 0.000006216 -0.000002029 0.000032937 30 6 0.000001840 0.000014851 -0.000003080 31 6 0.000037812 -0.000007576 -0.000031905 32 1 0.000006953 -0.000017468 0.000008304 33 1 0.000001489 -0.000002290 -0.000003329 34 1 -0.000004880 -0.000008965 -0.000006763 35 1 -0.000002574 0.000006623 0.000001518 36 1 -0.000000266 0.000002179 -0.000003870 37 1 -0.000001502 -0.000000150 -0.000007642 38 1 -0.000000336 0.000002762 -0.000001076 39 1 0.000005097 0.000003244 0.000001504 40 1 0.000000444 -0.000003003 -0.000001865 41 1 -0.000002765 0.000004633 0.000002683 42 1 -0.000008654 0.000009576 0.000012269 43 1 0.000004143 0.000001371 -0.000008438 44 1 0.000001197 0.000003681 0.000001850 45 1 -0.000000858 -0.000002745 0.000007272 46 1 -0.000005911 -0.000000201 0.000003613 47 1 0.000007045 0.000002523 -0.000001766 48 1 0.000001777 0.000007537 -0.000005459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062071 RMS 0.000018414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045158 RMS 0.000009929 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= -2.63D-07 DEPred=-2.45D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00273 0.00431 0.00575 0.00726 Eigenvalues --- 0.00982 0.01086 0.01332 0.01582 0.01730 Eigenvalues --- 0.01765 0.01795 0.01856 0.02012 0.02108 Eigenvalues --- 0.02118 0.02177 0.02187 0.02196 0.02220 Eigenvalues --- 0.02226 0.02235 0.02238 0.02255 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02316 0.02330 Eigenvalues --- 0.02355 0.02436 0.02465 0.02536 0.02577 Eigenvalues --- 0.03059 0.03372 0.03981 0.04914 0.05050 Eigenvalues --- 0.05534 0.05677 0.05745 0.05896 0.06081 Eigenvalues --- 0.06763 0.07151 0.08118 0.09330 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 --- 0.16017 0.16033 0.16088 0.16514 0.16893 Eigenvalues --- 0.18186 0.18832 0.19603 0.22046 0.22431 Eigenvalues --- 0.22542 0.22790 0.23159 0.23729 0.24038 Eigenvalues --- 0.24324 0.24614 0.24741 0.24974 0.25027 Eigenvalues --- 0.25058 0.25240 0.25438 0.25649 0.27131 Eigenvalues --- 0.27736 0.28289 0.29129 0.29631 0.30988 Eigenvalues --- 0.31488 0.32651 0.33849 0.34535 0.34934 Eigenvalues --- 0.34974 0.35024 0.35177 0.35309 0.35873 Eigenvalues --- 0.35934 0.35936 0.35979 0.36023 0.36056 Eigenvalues --- 0.36150 0.36332 0.36353 0.36477 0.36502 Eigenvalues --- 0.37622 0.41000 0.41442 0.42154 0.42909 Eigenvalues --- 0.43500 0.45104 0.46054 0.46433 0.46906 Eigenvalues --- 0.47302 0.47906 0.48053 0.48155 0.48408 Eigenvalues --- 0.48823 0.49459 0.50109 0.51437 0.53327 Eigenvalues --- 0.53448 0.54634 0.55831 0.57274 0.61333 Eigenvalues --- 0.64509 0.65785 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.98286140D-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: 0.99603 0.51376 -0.38651 -0.44391 0.36276 RFO-DIIS coefs: -0.00165 -0.04047 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130446 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29455 -0.00005 -0.00008 -0.00010 -0.00017 3.29438 R2 3.23195 0.00002 -0.00006 0.00008 0.00002 3.23198 R3 2.55492 -0.00001 -0.00001 -0.00001 -0.00002 2.55490 R4 2.53266 0.00000 0.00006 -0.00003 0.00003 2.53269 R5 2.65770 0.00002 0.00002 0.00004 0.00006 2.65776 R6 1.83608 0.00000 -0.00000 0.00001 0.00001 1.83608 R7 2.55143 0.00004 0.00001 0.00005 0.00006 2.55149 R8 2.73095 -0.00001 0.00005 -0.00004 0.00002 2.73096 R9 2.53008 -0.00001 -0.00004 0.00001 -0.00003 2.53005 R10 2.44764 0.00000 0.00004 -0.00002 0.00001 2.44765 R11 2.59999 -0.00004 0.00003 -0.00009 -0.00006 2.59993 R12 2.49499 0.00000 -0.00002 0.00003 0.00001 2.49500 R13 2.49652 -0.00000 0.00003 -0.00002 0.00001 2.49652 R14 2.55519 -0.00002 0.00001 -0.00006 -0.00004 2.55514 R15 2.19129 -0.00003 0.00000 -0.00002 -0.00002 2.19127 R16 2.93577 -0.00001 -0.00007 -0.00002 -0.00009 2.93568 R17 2.91665 0.00001 0.00002 -0.00001 0.00002 2.91667 R18 2.88448 0.00001 -0.00002 -0.00000 -0.00002 2.88446 R19 2.88368 0.00002 -0.00003 0.00006 0.00003 2.88370 R20 2.83485 0.00001 -0.00000 0.00001 0.00000 2.83485 R21 2.06056 0.00001 -0.00001 0.00005 0.00003 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00001 0.00001 2.05128 R24 2.62670 0.00004 0.00002 0.00002 0.00005 2.62675 R25 2.63100 -0.00004 -0.00001 -0.00006 -0.00007 2.63093 R26 2.05413 -0.00000 0.00001 -0.00001 -0.00000 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 2.60852 -0.00001 0.00003 -0.00003 0.00000 2.60852 R30 2.62318 0.00002 0.00000 0.00004 0.00004 2.62322 R31 2.04019 0.00000 0.00000 0.00000 0.00001 2.04019 R32 2.58618 0.00001 0.00001 0.00003 0.00004 2.58622 R33 2.77121 0.00001 -0.00001 0.00003 0.00001 2.77122 R34 2.61396 0.00001 -0.00004 0.00004 -0.00000 2.61396 R35 2.03880 -0.00000 -0.00001 0.00000 -0.00001 2.03879 R36 2.61185 -0.00003 -0.00000 -0.00004 -0.00004 2.61180 R37 2.04014 -0.00000 -0.00001 -0.00000 -0.00001 2.04013 R38 2.03544 0.00000 0.00000 0.00001 0.00001 2.03545 R39 2.03390 -0.00000 -0.00000 -0.00001 -0.00002 2.03388 R40 2.64392 -0.00001 0.00001 -0.00001 -0.00000 2.64392 R41 2.64321 -0.00000 -0.00003 -0.00001 -0.00004 2.64317 R42 2.03534 0.00001 0.00000 0.00001 0.00001 2.03535 R43 2.61000 -0.00001 0.00001 -0.00003 -0.00002 2.60998 R44 2.04206 0.00001 0.00000 0.00002 0.00002 2.04208 R45 2.61162 -0.00000 0.00002 -0.00001 0.00002 2.61164 R46 2.04013 0.00000 0.00000 0.00001 0.00001 2.04015 R47 2.64374 0.00000 -0.00002 0.00000 -0.00002 2.64372 R48 2.04130 0.00001 -0.00001 0.00001 0.00001 2.04131 R49 2.64145 -0.00001 -0.00001 -0.00002 -0.00003 2.64142 R50 2.04156 0.00001 -0.00001 0.00002 0.00001 2.04157 R51 2.69603 0.00001 0.00002 0.00002 0.00004 2.69607 A1 1.56022 0.00001 0.00002 0.00000 0.00002 1.56025 A2 1.86447 0.00000 -0.00001 0.00005 0.00005 1.86451 A3 2.09299 0.00001 -0.00002 0.00007 0.00005 2.09303 A4 1.91283 -0.00000 0.00003 -0.00005 -0.00002 1.91281 A5 2.26859 -0.00001 -0.00001 -0.00006 -0.00008 2.26851 A6 1.95338 0.00001 -0.00002 0.00000 -0.00002 1.95336 A7 1.79041 0.00000 -0.00003 0.00005 0.00002 1.79044 A8 1.79160 0.00004 -0.00002 0.00008 0.00006 1.79165 A9 1.87199 0.00001 -0.00001 0.00007 0.00005 1.87204 A10 1.89702 0.00000 -0.00007 0.00005 -0.00002 1.89701 A11 1.92951 -0.00002 -0.00010 0.00002 -0.00008 1.92944 A12 1.92148 -0.00002 -0.00001 -0.00003 -0.00004 1.92143 A13 1.91199 0.00002 0.00006 0.00002 0.00009 1.91207 A14 1.93094 0.00000 0.00012 -0.00012 -0.00000 1.93094 A15 1.93900 -0.00000 0.00003 -0.00003 0.00000 1.93901 A16 1.94814 -0.00000 0.00005 -0.00001 0.00004 1.94818 A17 1.85384 0.00001 -0.00002 0.00008 0.00006 1.85390 A18 1.92358 0.00001 0.00005 0.00001 0.00006 1.92364 A19 1.91284 -0.00000 -0.00002 -0.00001 -0.00003 1.91281 A20 1.88418 -0.00001 -0.00010 -0.00005 -0.00015 1.88403 A21 1.92835 0.00001 0.00002 0.00001 0.00002 1.92838 A22 1.90163 -0.00000 -0.00003 0.00006 0.00003 1.90166 A23 1.88102 0.00000 -0.00001 -0.00000 -0.00001 1.88100 A24 1.89118 -0.00000 -0.00006 -0.00001 -0.00008 1.89110 A25 1.95436 -0.00001 0.00009 -0.00012 -0.00002 1.95434 A26 1.90671 0.00001 -0.00000 0.00007 0.00007 1.90678 A27 2.13825 0.00002 0.00003 -0.00004 -0.00001 2.13824 A28 2.11117 -0.00003 -0.00002 -0.00000 -0.00002 2.11115 A29 2.03377 0.00001 -0.00001 0.00004 0.00003 2.03379 A30 1.91716 -0.00001 0.00002 -0.00007 -0.00005 1.91711 A31 1.93005 -0.00000 0.00002 -0.00004 -0.00001 1.93004 A32 1.92162 0.00001 0.00001 0.00005 0.00006 1.92168 A33 1.90161 0.00000 -0.00004 0.00001 -0.00003 1.90158 A34 1.89796 0.00000 0.00000 0.00004 0.00004 1.89800 A35 1.89491 -0.00000 -0.00001 0.00001 0.00000 1.89491 A36 1.98682 0.00000 0.00001 0.00003 0.00004 1.98686 A37 2.11725 -0.00002 -0.00012 -0.00003 -0.00015 2.11710 A38 2.17910 0.00002 0.00011 0.00000 0.00012 2.17921 A39 2.07527 0.00002 0.00002 -0.00000 0.00001 2.07528 A40 2.04809 -0.00000 -0.00004 0.00006 0.00002 2.04811 A41 2.15980 -0.00002 0.00002 -0.00005 -0.00003 2.15976 A42 2.12924 0.00000 -0.00000 -0.00000 -0.00000 2.12924 A43 2.05998 -0.00001 0.00005 -0.00005 -0.00000 2.05998 A44 2.09394 0.00000 -0.00005 0.00005 0.00000 2.09394 A45 2.00001 0.00001 -0.00002 0.00003 0.00001 2.00002 A46 2.07567 -0.00002 0.00004 -0.00009 -0.00005 2.07561 A47 2.20751 0.00001 -0.00002 0.00006 0.00004 2.20755 A48 2.04394 0.00001 -0.00003 0.00003 -0.00000 2.04394 A49 2.11346 -0.00000 -0.00002 -0.00000 -0.00002 2.11344 A50 2.12578 -0.00000 0.00005 -0.00003 0.00002 2.12580 A51 2.06686 -0.00000 -0.00000 -0.00001 -0.00001 2.06684 A52 2.12229 0.00000 -0.00001 0.00003 0.00002 2.12231 A53 2.09404 -0.00000 0.00001 -0.00002 -0.00000 2.09404 A54 1.92598 -0.00002 -0.00001 -0.00000 -0.00001 1.92597 A55 2.14120 0.00002 0.00002 0.00008 0.00010 2.14131 A56 2.21598 -0.00001 -0.00001 -0.00008 -0.00009 2.21589 A57 1.92432 -0.00002 0.00001 -0.00006 -0.00005 1.92427 A58 2.10736 0.00002 -0.00004 0.00009 0.00004 2.10741 A59 2.25150 0.00000 0.00003 -0.00002 0.00001 2.25151 A60 2.06732 -0.00001 0.00001 -0.00003 -0.00002 2.06730 A61 2.08310 0.00000 -0.00004 0.00003 -0.00000 2.08310 A62 2.13276 0.00000 0.00003 -0.00001 0.00002 2.13279 A63 2.12402 0.00001 -0.00001 0.00005 0.00005 2.12407 A64 2.08446 -0.00001 0.00005 -0.00008 -0.00003 2.08444 A65 2.07470 0.00000 -0.00005 0.00003 -0.00002 2.07468 A66 2.00374 -0.00002 0.00003 -0.00007 -0.00004 2.00370 A67 2.12318 0.00001 0.00001 0.00002 0.00002 2.12320 A68 2.15625 0.00001 -0.00003 0.00005 0.00002 2.15627 A69 2.10855 -0.00000 0.00002 -0.00001 0.00001 2.10856 A70 2.09966 -0.00000 0.00003 -0.00001 0.00002 2.09968 A71 2.07496 0.00000 -0.00005 0.00001 -0.00003 2.07493 A72 2.10905 -0.00001 0.00004 -0.00005 -0.00001 2.10904 A73 2.07365 -0.00000 0.00003 -0.00005 -0.00002 2.07363 A74 2.10049 0.00001 -0.00007 0.00010 0.00003 2.10052 A75 2.09039 0.00001 0.00001 0.00002 0.00003 2.09043 A76 2.09975 0.00000 -0.00003 0.00004 0.00001 2.09976 A77 2.09303 -0.00001 0.00001 -0.00006 -0.00004 2.09299 A78 2.08985 0.00001 -0.00001 0.00006 0.00005 2.08990 A79 2.10077 -0.00000 -0.00001 -0.00001 -0.00002 2.10075 A80 2.09257 -0.00001 0.00002 -0.00005 -0.00003 2.09254 A81 2.09382 -0.00001 -0.00002 -0.00005 -0.00006 2.09376 A82 2.09411 0.00001 0.00002 0.00003 0.00005 2.09416 A83 2.09525 -0.00000 -0.00000 0.00001 0.00001 2.09526 A84 3.14189 -0.00001 -0.00017 0.00006 -0.00011 3.14178 A85 3.14233 -0.00002 -0.00017 -0.00053 -0.00070 3.14163 D1 0.00565 0.00000 0.00005 -0.00017 -0.00013 0.00553 D2 -3.13058 0.00000 0.00003 -0.00006 -0.00002 -3.13060 D3 -0.00503 0.00000 -0.00002 0.00018 0.00016 -0.00488 D4 3.13773 -0.00000 0.00012 0.00001 0.00012 3.13786 D5 -2.88993 0.00001 0.00011 0.00013 0.00024 -2.88970 D6 -0.81294 -0.00000 0.00005 0.00015 0.00021 -0.81273 D7 1.30960 -0.00001 0.00010 0.00005 0.00014 1.30974 D8 3.02781 -0.00001 -0.00003 -0.00047 -0.00050 3.02731 D9 0.01441 -0.00000 -0.00000 -0.00013 -0.00013 0.01428 D10 -1.01152 0.00000 -0.00010 0.00016 0.00006 -1.01146 D11 1.06426 0.00000 -0.00019 0.00018 -0.00001 1.06425 D12 3.13128 0.00001 -0.00022 0.00030 0.00008 3.13136 D13 1.97224 -0.00000 -0.00013 -0.00026 -0.00039 1.97185 D14 -2.23517 -0.00001 -0.00022 -0.00024 -0.00045 -2.23562 D15 -0.16815 -0.00000 -0.00025 -0.00012 -0.00037 -0.16851 D16 -0.02076 0.00001 -0.00001 0.00018 0.00017 -0.02059 D17 3.12708 0.00000 0.00003 0.00004 0.00006 3.12714 D18 -3.01724 0.00001 0.00002 0.00055 0.00057 -3.01667 D19 0.13060 0.00001 0.00006 0.00041 0.00047 0.13107 D20 -0.00455 -0.00000 -0.00006 0.00011 0.00006 -0.00449 D21 3.13146 -0.00000 -0.00004 -0.00001 -0.00005 3.13141 D22 0.00053 0.00000 0.00004 0.00003 0.00007 0.00060 D23 -3.13907 0.00000 -0.00008 -0.00002 -0.00011 -3.13918 D24 -0.00383 0.00000 0.00002 0.00004 0.00006 -0.00377 D25 3.13257 0.00000 0.00000 0.00001 0.00001 3.13258 D26 0.01700 -0.00000 0.00002 -0.00014 -0.00012 0.01688 D27 -3.13117 -0.00000 -0.00002 0.00001 -0.00001 -3.13118 D28 -0.00808 0.00000 -0.00003 0.00006 0.00004 -0.00804 D29 3.13882 0.00000 -0.00001 0.00010 0.00009 3.13891 D30 -0.92604 0.00000 0.00044 0.00004 0.00048 -0.92556 D31 1.22864 0.00001 0.00057 0.00002 0.00059 1.22923 D32 -3.00505 0.00000 0.00046 0.00001 0.00047 -3.00457 D33 -2.98721 0.00000 0.00054 -0.00004 0.00049 -2.98671 D34 -0.83253 0.00001 0.00066 -0.00006 0.00060 -0.83192 D35 1.21697 0.00000 0.00056 -0.00007 0.00049 1.21745 D36 1.16883 -0.00000 0.00035 0.00012 0.00047 1.16930 D37 -2.95967 0.00000 0.00047 0.00011 0.00058 -2.95909 D38 -0.91018 -0.00000 0.00037 0.00009 0.00046 -0.90971 D39 1.28835 -0.00001 -0.00009 -0.00010 -0.00020 1.28815 D40 -0.79376 -0.00001 -0.00002 -0.00018 -0.00020 -0.79396 D41 -2.89791 -0.00001 -0.00003 -0.00018 -0.00021 -2.89813 D42 -2.94917 -0.00001 -0.00015 -0.00001 -0.00017 -2.94933 D43 1.25191 -0.00001 -0.00008 -0.00008 -0.00017 1.25174 D44 -0.85224 -0.00000 -0.00010 -0.00009 -0.00018 -0.85243 D45 -0.83331 0.00001 -0.00000 -0.00009 -0.00009 -0.83340 D46 -2.91543 0.00001 0.00007 -0.00016 -0.00009 -2.91552 D47 1.26361 0.00001 0.00006 -0.00016 -0.00011 1.26350 D48 -3.03997 0.00001 -0.00009 0.00025 0.00016 -3.03981 D49 0.10147 0.00000 -0.00015 0.00022 0.00007 0.10154 D50 1.18388 -0.00000 -0.00006 0.00014 0.00008 1.18397 D51 -1.95787 -0.00001 -0.00011 0.00011 -0.00000 -1.95787 D52 -0.93757 0.00000 -0.00017 0.00025 0.00008 -0.93749 D53 2.20386 0.00000 -0.00022 0.00021 -0.00001 2.20385 D54 1.12608 -0.00000 0.00002 0.00008 0.00010 1.12618 D55 -0.97342 -0.00000 0.00004 0.00014 0.00018 -0.97324 D56 -3.06745 -0.00000 0.00004 0.00011 0.00015 -3.06730 D57 -1.04259 -0.00000 -0.00010 0.00011 0.00000 -1.04259 D58 3.14110 -0.00000 -0.00008 0.00016 0.00008 3.14118 D59 1.04707 -0.00000 -0.00009 0.00014 0.00005 1.04712 D60 -3.11382 0.00000 0.00000 0.00016 0.00016 -3.11365 D61 1.06987 0.00001 0.00003 0.00022 0.00024 1.07012 D62 -1.02416 0.00000 0.00002 0.00020 0.00022 -1.02395 D63 1.84431 0.00000 0.00082 -0.00013 0.00069 1.84500 D64 -1.29130 0.00000 0.00081 -0.00000 0.00081 -1.29050 D65 -2.27548 0.00000 0.00093 -0.00016 0.00077 -2.27471 D66 0.87209 0.00000 0.00092 -0.00004 0.00088 0.87297 D67 -0.18680 -0.00000 0.00087 -0.00020 0.00068 -0.18612 D68 2.96077 -0.00000 0.00086 -0.00007 0.00079 2.96156 D69 0.00570 0.00000 -0.00002 -0.00007 -0.00009 0.00561 D70 3.13887 -0.00000 -0.00002 -0.00005 -0.00007 3.13880 D71 -3.13574 0.00000 0.00004 -0.00004 -0.00000 -3.13574 D72 -0.00257 0.00000 0.00003 -0.00002 0.00001 -0.00256 D73 -3.14062 0.00000 0.00004 0.00002 0.00006 -3.14056 D74 0.00744 0.00000 0.00006 0.00002 0.00008 0.00752 D75 0.00082 -0.00000 -0.00001 -0.00001 -0.00002 0.00080 D76 -3.13430 -0.00000 0.00001 -0.00001 -0.00000 -3.13431 D77 3.13582 -0.00000 -0.00004 0.00004 0.00000 3.13582 D78 -0.00296 -0.00000 -0.00003 0.00003 0.00001 -0.00296 D79 0.00252 0.00000 -0.00003 0.00002 -0.00001 0.00251 D80 -3.13626 0.00000 -0.00002 0.00001 -0.00000 -3.13627 D81 0.00082 0.00000 -0.00001 0.00004 0.00004 0.00086 D82 -3.14056 -0.00000 0.00001 -0.00004 -0.00003 -3.14059 D83 3.13582 0.00000 -0.00003 0.00004 0.00001 3.13583 D84 -0.00556 -0.00000 -0.00000 -0.00005 -0.00006 -0.00561 D85 0.00372 -0.00000 -0.00000 -0.00016 -0.00016 0.00355 D86 -3.13918 0.00000 -0.00016 0.00003 -0.00013 -3.13931 D87 -3.14005 -0.00000 0.00013 -0.00010 0.00003 -3.14001 D88 0.00025 0.00000 -0.00002 0.00009 0.00007 0.00031 D89 -3.06699 -0.00000 -0.00174 0.00001 -0.00173 -3.06873 D90 0.07425 -0.00000 -0.00172 -0.00001 -0.00173 0.07252 D91 0.07685 -0.00000 -0.00188 -0.00006 -0.00194 0.07492 D92 -3.06509 -0.00000 -0.00186 -0.00008 -0.00194 -3.06703 D93 -3.14134 0.00000 0.00002 0.00000 0.00002 -3.14133 D94 -0.00070 -0.00000 0.00001 0.00001 0.00002 -0.00068 D95 -0.00258 0.00000 0.00000 0.00001 0.00001 -0.00257 D96 3.13806 -0.00000 -0.00000 0.00002 0.00001 3.13807 D97 3.13974 -0.00000 0.00000 -0.00003 -0.00003 3.13971 D98 -0.00089 -0.00000 0.00001 -0.00004 -0.00003 -0.00093 D99 -0.00206 0.00000 -0.00002 0.00006 0.00004 -0.00202 D100 3.14049 0.00000 -0.00001 0.00004 0.00003 3.14053 D101 -3.13947 0.00000 -0.00010 0.00002 -0.00008 -3.13955 D102 0.00772 0.00000 -0.00021 0.00002 -0.00019 0.00753 D103 0.00247 -0.00000 -0.00012 0.00004 -0.00008 0.00239 D104 -3.13352 -0.00000 -0.00023 0.00004 -0.00019 -3.13372 D105 3.14034 -0.00000 0.00007 -0.00001 0.00006 3.14041 D106 0.00041 -0.00000 0.00008 -0.00004 0.00004 0.00045 D107 -0.00159 0.00000 0.00009 -0.00003 0.00006 -0.00153 D108 -3.14152 -0.00000 0.00010 -0.00006 0.00004 -3.14149 D109 -0.00179 -0.00000 0.00006 -0.00003 0.00004 -0.00175 D110 -3.14037 -0.00000 -0.00001 -0.00001 -0.00001 -3.14038 D111 3.13428 0.00000 0.00017 -0.00003 0.00015 3.13443 D112 -0.00430 0.00000 0.00011 -0.00001 0.00010 -0.00420 D113 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00005 D114 -3.14093 0.00000 -0.00002 -0.00000 -0.00003 -3.14095 D115 3.13995 0.00000 -0.00002 0.00004 0.00003 3.13998 D116 -0.00102 0.00000 -0.00003 0.00003 0.00000 -0.00102 D117 0.00020 0.00000 0.00002 0.00000 0.00003 0.00023 D118 -3.13992 0.00000 -0.00002 0.00004 0.00002 -3.13990 D119 3.13879 0.00000 0.00009 -0.00002 0.00007 3.13887 D120 -0.00133 0.00000 0.00005 0.00003 0.00007 -0.00126 D121 0.00066 -0.00000 -0.00005 0.00000 -0.00004 0.00062 D122 3.14078 -0.00000 -0.00000 -0.00004 -0.00004 3.14074 D123 -3.14155 -0.00000 -0.00004 0.00001 -0.00002 -3.14157 D124 -0.00142 -0.00000 0.00001 -0.00003 -0.00002 -0.00144 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006245 0.000006 NO RMS Displacement 0.001305 0.000004 NO Predicted change in Energy=-8.414776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746810 -1.564200 2.600160 2 9 0 -3.557781 -0.954516 1.729890 3 9 0 -6.922874 -0.957660 -1.513408 4 8 0 -0.782512 0.322873 -1.210072 5 7 0 -2.190775 1.985939 0.815340 6 7 0 1.565099 -1.041274 0.233951 7 7 0 -1.982925 2.729136 -0.292571 8 7 0 -3.806074 3.455222 0.811130 9 7 0 8.666621 0.761552 -1.745891 10 6 0 -1.503913 -0.181576 -0.113194 11 6 0 -0.863071 -1.542961 0.273198 12 6 0 -1.381065 0.814124 1.059699 13 6 0 -2.968427 -0.394155 -0.487184 14 6 0 -0.774683 -2.471027 -0.934909 15 6 0 0.493411 -1.360893 0.887387 16 6 0 -3.929616 -0.772833 0.442795 17 6 0 -3.406773 -0.213902 -1.796250 18 6 0 2.658353 -0.932546 1.062121 19 6 0 -5.260523 -0.968905 0.133496 20 6 0 -4.733428 -0.400142 -2.159919 21 6 0 -3.286157 2.422138 1.449674 22 6 0 2.399105 -1.179693 2.382988 23 6 0 -5.636834 -0.774850 -1.183358 24 6 0 3.955668 -0.572900 0.480607 25 6 0 -2.976666 3.597240 -0.247242 26 6 0 5.121248 -0.530214 1.253320 27 6 0 4.036478 -0.263926 -0.881149 28 6 0 6.333243 -0.186733 0.687069 29 6 0 5.243760 0.080181 -1.459114 30 6 0 6.400847 0.120961 -0.675996 31 6 0 7.650796 0.474345 -1.266089 32 1 0 -1.516448 -1.984329 1.026392 33 1 0 -0.338781 1.116066 1.145200 34 1 0 -1.705324 0.377297 1.999019 35 1 0 -0.101862 -2.048165 -1.676570 36 1 0 -1.756414 -2.607688 -1.385207 37 1 0 -0.393816 -3.444562 -0.631749 38 1 0 -1.026578 1.258949 -1.300770 39 1 0 -2.678890 0.073674 -2.539938 40 1 0 -5.971836 -1.258327 0.891293 41 1 0 -5.066195 -0.259465 -3.177265 42 1 0 -3.653528 1.968591 2.354941 43 1 0 3.073847 -1.158338 3.221234 44 1 0 -3.098658 4.356535 -1.001330 45 1 0 5.086681 -0.771685 2.306052 46 1 0 3.136458 -0.297072 -1.476462 47 1 0 7.228334 -0.157448 1.291071 48 1 0 5.297266 0.317981 -2.511608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433801 0.000000 3 F 8.724299 4.673632 0.000000 4 O 4.518600 4.239955 6.279795 0.000000 5 N 4.941506 3.369182 6.039917 2.975112 0.000000 6 N 2.557733 5.337534 8.666369 3.075285 4.858871 7 N 5.852528 4.487740 6.283789 2.841285 1.350189 8 N 7.008850 4.511270 5.881449 4.799874 2.183574 9 N 9.328488 12.824272 15.685729 9.474474 11.222392 10 C 3.786779 2.865793 5.650491 1.406424 2.456029 11 C 2.829650 3.119244 6.344743 2.384935 3.809181 12 C 3.543628 2.883633 6.361741 2.398219 1.445162 13 C 4.970281 2.361516 4.124115 2.411415 2.822438 14 C 3.953984 4.140845 6.358082 2.807429 4.993320 15 C 1.743312 4.157777 7.805620 2.976975 4.290843 16 C 5.210513 1.351992 3.580571 3.719785 3.282253 17 C 6.197095 3.606241 3.605017 2.741984 3.624687 18 C 2.533485 6.251938 9.921386 4.310277 5.665025 19 C 6.521263 2.334098 2.340049 4.850407 4.315017 20 C 7.351626 4.101230 2.349995 4.127312 4.583735 21 C 5.786133 3.399132 5.781747 4.213004 1.338846 22 C 1.710288 5.996810 10.105963 5.028963 5.791869 23 C 7.462507 3.583539 1.340243 4.976962 4.846862 24 C 3.971392 7.626156 11.066473 5.109907 6.666218 25 C 6.972263 4.996522 6.158153 4.057442 2.083986 26 C 4.692421 8.702454 12.365209 6.453715 7.745227 27 C 4.963078 8.060225 10.999474 4.865716 6.835105 28 C 6.063461 9.975436 13.459609 7.381924 8.797491 29 C 6.277281 9.418464 12.210940 6.036296 8.004834 30 C 6.748415 10.301418 13.393514 7.206015 8.917298 31 C 8.171203 11.689728 14.645944 8.434854 10.172206 32 H 2.788475 2.392168 6.060865 3.296000 4.032653 33 H 3.237166 3.871839 7.397217 2.524551 2.072528 34 H 3.184925 2.297336 6.429781 3.339582 2.055357 35 H 4.386900 4.974276 6.909561 2.510523 5.181426 36 H 4.820596 3.960017 5.425067 3.093113 5.111995 37 H 3.909224 4.667799 7.042060 3.831332 5.900295 38 H 5.131504 4.526733 6.302767 0.971614 2.522259 39 H 6.390514 4.478957 4.486515 2.329569 3.892673 40 H 6.939308 2.573559 2.603355 5.817647 4.982715 41 H 8.298916 5.180596 2.589045 4.749622 5.408398 42 H 5.648338 2.990720 5.849418 4.864199 2.123750 43 H 2.442449 6.800305 11.063071 6.058214 6.587189 44 H 7.925494 5.989793 6.567154 4.656021 3.121580 45 H 4.421432 8.665571 12.603662 6.928825 7.923894 46 H 4.892329 7.451562 10.081067 3.976635 6.232489 47 H 6.760386 10.824425 14.448604 8.405955 9.671611 48 H 7.097847 9.900577 12.327023 6.217533 8.361904 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028592 2.251494 0.000000 9 N 7.589569 10.926864 13.013928 0.000000 10 C 3.205998 2.955313 4.402343 10.343836 0.000000 11 C 2.479766 4.452526 5.825158 10.010121 1.553495 12 C 3.578302 2.420360 3.594141 10.432166 1.543434 13 C 4.635910 3.280859 4.147887 11.759862 1.526388 14 C 2.980773 5.377188 6.881745 10.012266 2.539405 15 C 1.295242 4.924721 6.456496 8.845354 2.526114 16 C 5.505231 4.073593 4.245866 12.876718 2.557879 17 C 5.433762 3.598593 4.518887 12.112839 2.540591 18 C 1.375824 6.065028 7.816925 6.845012 4.389735 19 C 6.826745 4.959808 4.706114 14.159517 3.846150 20 C 6.768539 4.565593 4.954891 13.456681 3.829703 21 C 6.083411 2.197289 1.321103 12.483512 3.521119 22 C 2.309347 6.452887 7.903000 7.752279 4.739273 23 C 7.344903 5.140279 5.022267 14.396729 4.310251 24 C 2.448475 6.838723 8.750979 5.378767 5.505702 25 C 6.509608 1.320296 1.352123 12.076970 4.057885 26 C 3.734500 7.967586 9.786537 4.820124 6.773601 27 C 2.820538 6.748189 8.843160 4.820540 5.593967 28 C 4.865259 8.866828 10.774273 3.501884 7.877909 29 C 4.201985 7.784777 9.921915 3.501783 6.885572 30 C 5.056011 8.788471 10.840206 2.586265 7.930542 31 C 6.448482 9.941851 12.019164 1.159568 9.250302 32 H 3.318622 4.916708 5.905712 10.905059 2.132775 33 H 3.018154 2.715215 4.195875 9.464742 2.150573 34 H 3.977874 3.295390 3.911247 11.034004 2.194163 35 H 2.728128 5.317562 7.084992 9.207910 2.809635 36 H 4.013449 5.452234 6.766378 10.959996 2.750962 37 H 3.219096 6.383953 7.831502 10.051081 3.485440 38 H 3.789880 2.022997 4.124237 9.716154 1.926992 39 H 5.191244 3.547746 4.892347 11.394047 2.708286 40 H 7.568659 5.763055 5.187918 15.010632 4.704331 41 H 7.498112 5.172983 5.594112 13.844910 4.699410 42 H 6.386858 3.221593 2.148649 13.040699 3.916089 43 H 3.348714 7.282185 8.627099 7.722527 5.747030 44 H 7.239675 2.096575 2.144251 12.324774 4.891467 45 H 4.094853 8.305897 9.959047 5.620055 7.045346 46 H 2.438959 6.063631 8.216540 5.637018 4.837859 47 H 5.828455 9.782003 11.620666 3.483729 8.844472 48 H 4.828534 7.983669 10.185954 3.483623 7.228968 11 12 13 14 15 11 C 0.000000 12 C 2.538258 0.000000 13 C 2.516041 2.524382 0.000000 14 C 1.525989 3.890807 3.053911 0.000000 15 C 1.500140 2.876465 3.848162 2.482181 0.000000 16 C 3.166316 3.064982 1.390015 3.838689 4.484043 17 C 3.538281 3.649216 1.392226 3.572733 4.871235 18 C 3.659977 4.400882 5.860961 4.259200 2.213817 19 C 4.436964 4.368895 2.443212 4.849807 5.816336 20 C 4.712299 4.804032 2.431729 4.632590 6.126089 21 C 4.793481 2.523324 3.432765 5.994732 5.377046 22 C 3.901918 4.473934 6.137211 4.769582 2.429264 23 C 5.049789 5.066332 2.783879 5.155508 6.497025 24 C 4.919784 5.544357 6.993687 5.289876 3.574021 25 C 5.582098 3.464069 3.998609 6.491956 6.157265 26 C 6.148038 6.642651 8.275912 6.581573 4.716017 27 C 5.193653 5.854815 7.017184 5.293530 4.109061 28 C 7.334683 7.787882 9.377791 7.640119 5.960068 29 C 6.552013 7.125405 8.283095 6.557828 5.490772 30 C 7.512263 8.003203 9.385323 7.633719 6.287914 31 C 8.883966 9.332697 10.683112 8.931606 7.696344 32 H 1.090417 2.801924 2.632073 2.152624 2.108916 33 H 2.847050 1.088501 3.443905 4.169425 2.625707 34 H 2.715739 1.085488 2.893401 4.193683 3.015206 35 H 2.153199 4.161278 3.516758 1.086997 2.720399 36 H 2.163796 4.222233 2.678648 1.088687 3.432330 37 H 2.157595 4.687437 3.994309 1.088455 2.727017 38 H 3.217889 2.428033 2.676836 3.756332 3.736572 39 H 3.718124 3.897435 2.125205 3.560566 4.885492 40 H 5.153886 5.039702 3.415766 5.640572 6.466062 41 H 5.587424 5.717048 3.413987 5.323180 6.974508 42 H 4.944826 2.859114 3.758936 6.230656 5.516908 43 H 4.933373 5.330017 7.130597 5.814452 3.485186 44 H 6.436329 4.443719 4.780205 7.212550 7.011362 45 H 6.334581 6.774948 8.534018 6.909933 4.843337 46 H 4.539800 5.298574 6.185283 4.507371 3.702054 47 H 8.272034 8.667136 10.353365 8.622988 6.853498 48 H 7.011990 7.589499 8.539738 6.865356 6.119544 16 17 18 19 20 16 C 0.000000 17 C 2.366240 0.000000 18 C 6.618943 6.743329 0.000000 19 C 1.380371 2.780349 7.973222 0.000000 20 C 2.749388 1.388148 8.081054 2.420965 0.000000 21 C 3.411113 4.183214 6.836761 4.138795 4.805104 22 C 6.631937 7.218517 1.368569 7.985897 8.492275 23 C 2.357747 2.379805 8.595184 1.383247 1.382107 24 C 7.887908 7.714822 1.466469 9.231223 9.083095 25 C 4.525683 4.136330 7.347574 5.119634 4.766929 26 C 9.090322 9.062399 2.502855 10.451203 10.429850 27 C 8.091382 7.499460 2.474385 9.378739 8.863694 28 C 10.282483 10.051642 3.768516 11.633299 11.429002 29 C 9.407216 8.662093 3.750543 10.675999 10.013297 30 C 10.429239 9.877069 4.258778 11.740129 11.244806 31 C 11.772071 11.091644 5.685454 13.066904 12.447195 32 H 2.762551 3.830802 4.305402 3.980760 4.796998 33 H 4.117695 4.453484 3.631326 5.440055 5.704001 34 H 2.948238 4.201013 4.651360 4.234605 5.202941 35 H 4.557399 3.781703 4.045223 5.572516 4.939739 36 H 3.380990 2.936469 5.318429 4.155822 3.786299 37 H 4.560116 4.568493 4.300600 5.513558 5.516886 38 H 3.949150 2.842554 4.895368 4.994671 4.151079 39 H 3.343290 1.079623 6.517167 3.859929 2.142439 40 H 2.146513 3.859179 8.638025 1.078882 3.402944 41 H 3.828863 2.159389 8.837085 3.391490 1.079591 42 H 3.353794 4.696440 7.065962 4.018225 5.211625 43 H 7.544324 8.250184 2.210291 8.889980 9.512372 44 H 5.393181 4.649272 8.085504 5.858481 5.161470 45 H 9.206810 9.448744 2.733133 10.574665 10.794327 46 H 7.337527 6.551569 2.660229 8.576283 7.900181 47 H 11.207057 11.074306 4.640897 12.568612 12.451988 48 H 9.749550 8.749567 4.615108 10.959907 10.062515 21 22 23 24 25 21 C 0.000000 22 C 6.794591 0.000000 23 C 4.762276 8.801082 0.000000 24 C 7.896415 2.531826 9.737847 0.000000 25 C 2.087145 7.657423 5.202690 8.122628 0.000000 26 C 8.912878 3.017953 11.033295 1.399102 9.212154 27 C 8.140556 3.764866 9.691509 1.398704 8.030855 28 C 9.996030 4.397676 12.129597 2.417564 10.092859 29 C 9.311568 4.943794 10.917621 2.418308 9.022956 30 C 10.180959 5.202214 12.081625 2.792503 10.010300 31 C 11.436179 6.605442 13.346477 4.219199 11.123555 32 H 4.767389 4.221296 4.829433 5.677505 5.908325 33 H 3.238140 3.781355 6.088277 4.662250 3.879892 34 H 2.642383 4.406585 5.187652 5.937616 4.126747 35 H 6.316388 4.846555 5.700922 4.826320 6.494466 36 H 5.972924 5.788505 4.296243 6.344249 6.425350 37 H 6.864119 4.692406 5.909389 5.329333 7.510389 38 H 3.744816 5.590381 5.040296 5.599263 3.221858 39 H 4.669161 7.182768 3.362995 7.318408 4.214338 40 H 4.590260 8.503175 2.156421 9.959609 5.817546 41 H 5.636319 9.353819 2.137034 9.740240 5.274973 42 H 1.077114 6.822524 4.896889 8.238456 3.143564 43 H 7.510518 1.076285 9.768493 2.937922 8.441242 44 H 3.128013 8.504635 5.727703 8.732638 1.077060 45 H 9.002128 2.719459 11.276958 2.156608 9.519685 46 H 7.563489 4.027166 8.791180 2.139464 7.351662 47 H 10.827463 5.055564 13.115508 3.397028 10.982082 48 H 9.684750 5.882129 11.068563 3.398074 9.183618 26 27 28 29 30 26 C 0.000000 27 C 2.409064 0.000000 28 C 1.381141 2.782156 0.000000 29 C 2.782964 1.382021 2.421635 0.000000 30 C 2.404924 2.404259 1.398997 1.397779 0.000000 31 C 3.708796 3.708977 2.446997 2.446721 1.426696 32 H 6.798894 6.118291 8.060033 7.492687 8.367432 33 H 5.703845 5.015313 6.813448 6.246621 7.051920 34 H 6.926885 6.455605 8.164429 7.767672 8.539990 35 H 6.178132 4.576250 7.103682 5.757848 6.927588 36 H 7.653754 6.269362 8.694705 7.498835 8.630724 37 H 6.516352 5.459502 7.589865 6.700046 7.673484 38 H 6.893494 5.303751 7.759412 6.382140 7.540027 39 H 8.694575 6.925440 9.576007 7.996036 9.269203 40 H 11.122847 10.212578 12.353339 11.537140 12.547594 41 H 11.112488 9.387802 12.036841 10.457656 11.742832 42 H 9.189902 8.636701 10.351947 9.862800 10.662587 43 H 2.908450 4.307688 4.241423 5.305479 5.281471 44 H 9.825000 8.501368 10.604373 9.385771 10.406081 45 H 1.080624 3.393964 2.125368 3.863525 3.378825 46 H 3.383113 1.079598 3.861667 2.140874 3.386994 47 H 2.140138 3.862360 1.080216 3.399783 2.152116 48 H 3.863302 2.141635 3.399929 1.080350 2.150856 31 32 33 34 35 31 C 0.000000 32 H 9.764164 0.000000 33 H 8.370153 3.318654 0.000000 34 H 9.909961 2.561046 1.772633 0.000000 35 H 8.163042 3.051415 4.246279 4.686568 0.000000 36 H 9.899935 2.502393 4.720063 4.512841 1.770734 37 H 8.970842 2.478309 4.894886 4.821577 1.768280 38 H 8.712843 4.021754 2.544848 3.482329 3.454465 39 H 10.415643 4.278476 4.488088 4.652112 3.447996 40 H 13.900811 4.516173 6.118294 4.701643 6.455568 41 H 12.880719 5.765986 6.551659 6.204420 5.485994 42 H 11.963793 4.685908 3.630126 2.540550 6.708334 43 H 6.614392 5.154648 4.596614 5.166475 5.904694 44 H 11.432071 6.842631 4.767090 5.174728 7.103303 45 H 4.570280 6.834424 5.860616 6.895344 6.664208 46 H 4.584602 5.546229 4.576829 5.998050 3.686881 47 H 2.667715 8.937492 7.674917 8.977606 8.131020 48 H 2.667371 8.015284 6.765664 8.329799 5.953698 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935819 4.792806 0.000000 39 H 3.061710 4.608767 2.381291 0.000000 40 H 4.977249 6.181714 5.966355 4.938731 0.000000 41 H 4.436246 6.201259 4.705881 2.493270 4.286149 42 H 6.207260 6.989153 4.557266 5.338583 4.234362 43 H 6.830178 5.665420 6.565461 8.234254 9.341467 44 H 7.102773 8.264979 3.738745 4.570166 6.585123 45 H 7.989008 6.768368 7.382722 9.192516 11.159264 46 H 5.411790 4.804485 4.447802 5.923403 9.459984 47 H 9.689780 8.520536 8.767406 10.624648 13.252028 48 H 7.718984 7.076653 6.507116 7.979947 11.876748 41 42 43 44 45 41 H 0.000000 42 H 6.129042 0.000000 43 H 10.392740 7.468984 0.000000 44 H 5.469310 4.156285 9.292130 0.000000 45 H 11.550326 9.159845 2.244674 10.209662 0.000000 46 H 8.377211 8.118915 4.776406 7.794772 4.282060 47 H 13.081739 11.138527 4.689038 11.501214 2.448295 48 H 10.400859 10.321072 6.323653 9.438347 4.943842 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473642 4.291321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900270 0.0620358 0.0603230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4017928414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3619773419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000005 -0.000002 0.000101 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1347 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 808 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914953 A.U. after 7 cycles NFock= 7 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 -0.000011189 -0.000013003 -0.000025076 2 9 -0.000006644 -0.000003266 -0.000005742 3 9 0.000006292 0.000000614 0.000005478 4 8 0.000000200 0.000003190 -0.000006168 5 7 0.000032925 0.000017780 0.000020645 6 7 0.000015020 -0.000007837 0.000007948 7 7 0.000001540 -0.000003878 -0.000014606 8 7 0.000020638 -0.000008036 0.000007865 9 7 -0.000003231 -0.000009839 -0.000002118 10 6 0.000005442 -0.000009460 0.000000445 11 6 -0.000005617 0.000015804 0.000005730 12 6 -0.000009898 0.000011646 0.000008271 13 6 -0.000008075 0.000004988 -0.000025696 14 6 0.000001810 -0.000012553 -0.000015496 15 6 -0.000000715 0.000011040 0.000018550 16 6 -0.000018631 -0.000013609 0.000021942 17 6 0.000009854 0.000001906 0.000010693 18 6 -0.000026480 -0.000007417 -0.000008291 19 6 0.000023443 0.000001389 0.000013521 20 6 -0.000014350 -0.000004649 0.000004582 21 6 -0.000027330 -0.000027946 -0.000002045 22 6 0.000016486 0.000005684 0.000012146 23 6 -0.000005478 0.000004540 -0.000029993 24 6 0.000018672 -0.000002488 0.000007103 25 6 -0.000015972 0.000003876 0.000011112 26 6 0.000007132 0.000003912 -0.000002318 27 6 -0.000000242 0.000010378 -0.000028710 28 6 -0.000011474 -0.000006196 0.000012093 29 6 -0.000003795 -0.000001527 0.000011129 30 6 0.000004467 -0.000005288 -0.000016334 31 6 -0.000003456 0.000030452 0.000007324 32 1 0.000002698 -0.000008118 -0.000002726 33 1 -0.000000374 -0.000000887 0.000002795 34 1 0.000000773 -0.000004835 -0.000008032 35 1 0.000000215 0.000003782 -0.000001054 36 1 0.000002576 0.000002517 -0.000001398 37 1 -0.000001382 0.000002992 -0.000004963 38 1 -0.000004377 -0.000000481 0.000003540 39 1 0.000001834 0.000003789 0.000003190 40 1 -0.000002913 -0.000003332 -0.000001544 41 1 -0.000001608 0.000003764 -0.000000782 42 1 -0.000001025 0.000003353 0.000007205 43 1 0.000004683 -0.000000765 -0.000004211 44 1 0.000002756 -0.000000105 0.000003752 45 1 -0.000000841 -0.000000879 0.000000943 46 1 0.000003057 0.000002815 0.000003826 47 1 0.000002749 0.000000516 -0.000000009 48 1 -0.000000164 0.000005668 -0.000004515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032925 RMS 0.000010755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024890 RMS 0.000005305 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= -7.75D-08 DEPred=-8.41D-08 R= 9.21D-01 Trust test= 9.21D-01 RLast= 4.75D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00252 0.00432 0.00574 0.00714 Eigenvalues --- 0.00985 0.01088 0.01345 0.01559 0.01611 Eigenvalues --- 0.01755 0.01838 0.01860 0.02087 0.02112 Eigenvalues --- 0.02117 0.02179 0.02187 0.02203 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 --- 0.02425 0.02452 0.02534 0.02564 0.03039 Eigenvalues --- 0.03318 0.03763 0.03978 0.04957 0.05047 Eigenvalues --- 0.05548 0.05671 0.05745 0.05924 0.06179 Eigenvalues --- 0.06859 0.07421 0.08152 0.09285 0.12925 Eigenvalues --- 0.15429 0.15560 0.15973 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16048 0.16079 0.16588 0.16874 Eigenvalues --- 0.18019 0.18883 0.19637 0.22021 0.22352 Eigenvalues --- 0.22485 0.22762 0.22918 0.23518 0.23952 Eigenvalues --- 0.24264 0.24618 0.24753 0.24983 0.25001 Eigenvalues --- 0.25059 0.25255 0.25674 0.25816 0.27133 Eigenvalues --- 0.27735 0.28343 0.29167 0.29542 0.30660 Eigenvalues --- 0.31490 0.32616 0.33480 0.34412 0.34933 Eigenvalues --- 0.34971 0.35038 0.35177 0.35273 0.35853 Eigenvalues --- 0.35934 0.35938 0.35950 0.36026 0.36056 Eigenvalues --- 0.36144 0.36313 0.36349 0.36482 0.36528 Eigenvalues --- 0.37866 0.41034 0.41561 0.42180 0.42910 Eigenvalues --- 0.43477 0.45136 0.45695 0.46096 0.47059 Eigenvalues --- 0.47152 0.47411 0.47995 0.48068 0.48341 Eigenvalues --- 0.48858 0.49293 0.50183 0.52366 0.53033 Eigenvalues --- 0.53538 0.54534 0.56474 0.57506 0.61154 Eigenvalues --- 0.64613 0.65790 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.74864209D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84304 0.36667 -0.10979 0.02758 -0.29951 RFO-DIIS coefs: 0.16470 0.00731 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071796 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29438 -0.00002 -0.00007 -0.00002 -0.00009 3.29429 R2 3.23198 0.00001 -0.00004 0.00007 0.00003 3.23200 R3 2.55490 -0.00001 -0.00002 0.00000 -0.00001 2.55488 R4 2.53269 -0.00001 0.00005 -0.00005 0.00001 2.53270 R5 2.65776 0.00000 0.00003 -0.00000 0.00002 2.65778 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55149 0.00001 0.00001 0.00002 0.00003 2.55152 R8 2.73096 -0.00001 0.00005 -0.00005 -0.00000 2.73096 R9 2.53005 0.00000 -0.00004 0.00003 -0.00000 2.53005 R10 2.44765 0.00000 0.00003 -0.00002 0.00001 2.44766 R11 2.59993 -0.00001 0.00002 -0.00005 -0.00003 2.59990 R12 2.49500 0.00000 -0.00001 0.00002 0.00001 2.49500 R13 2.49652 -0.00001 0.00003 -0.00003 -0.00001 2.49652 R14 2.55514 -0.00000 0.00001 -0.00003 -0.00002 2.55512 R15 2.19127 -0.00001 -0.00000 -0.00001 -0.00001 2.19126 R16 2.93568 0.00000 -0.00006 0.00002 -0.00003 2.93565 R17 2.91667 0.00001 0.00001 0.00001 0.00003 2.91669 R18 2.88446 0.00002 -0.00002 0.00004 0.00002 2.88447 R19 2.88370 0.00001 -0.00002 0.00005 0.00002 2.88372 R20 2.83485 0.00001 -0.00000 0.00002 0.00002 2.83487 R21 2.06059 0.00000 -0.00001 0.00002 0.00001 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05128 -0.00001 0.00001 -0.00001 -0.00000 2.05127 R24 2.62675 0.00002 0.00001 0.00003 0.00004 2.62679 R25 2.63093 -0.00001 -0.00002 -0.00002 -0.00004 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00002 -0.00001 0.00001 2.05733 R28 2.05688 -0.00000 0.00001 -0.00001 -0.00000 2.05688 R29 2.60852 -0.00001 0.00003 -0.00004 -0.00001 2.60851 R30 2.62322 0.00001 0.00001 0.00002 0.00003 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58622 0.00000 0.00001 0.00001 0.00002 2.58624 R33 2.77122 0.00001 -0.00001 0.00004 0.00003 2.77125 R34 2.61396 0.00002 -0.00003 0.00005 0.00001 2.61397 R35 2.03879 0.00000 -0.00001 0.00001 -0.00000 2.03879 R36 2.61180 -0.00001 -0.00000 -0.00002 -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 0.00000 2.03546 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00001 2.03388 R40 2.64392 -0.00000 0.00001 -0.00001 -0.00000 2.64392 R41 2.64317 0.00002 -0.00003 0.00003 0.00000 2.64317 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60998 -0.00001 0.00001 -0.00002 -0.00002 2.60996 R44 2.04208 0.00000 0.00000 0.00001 0.00001 2.04209 R45 2.61164 -0.00001 0.00002 -0.00002 0.00000 2.61164 R46 2.04015 -0.00001 0.00001 -0.00001 -0.00000 2.04014 R47 2.64372 0.00001 -0.00002 0.00002 0.00000 2.64372 R48 2.04131 0.00000 -0.00000 0.00001 0.00001 2.04132 R49 2.64142 -0.00000 -0.00001 -0.00001 -0.00001 2.64141 R50 2.04157 0.00000 -0.00001 0.00002 0.00001 2.04157 R51 2.69607 -0.00000 0.00002 -0.00001 0.00001 2.69608 A1 1.56025 0.00001 0.00002 0.00000 0.00002 1.56027 A2 1.86451 -0.00001 0.00001 -0.00001 -0.00000 1.86451 A3 2.09303 0.00000 -0.00001 0.00002 0.00001 2.09305 A4 1.91281 0.00001 0.00002 -0.00002 -0.00000 1.91281 A5 2.26851 -0.00001 -0.00001 -0.00005 -0.00006 2.26845 A6 1.95336 0.00001 -0.00002 0.00002 0.00000 1.95336 A7 1.79044 -0.00001 -0.00001 0.00001 -0.00000 1.79044 A8 1.79165 0.00001 -0.00001 0.00004 0.00003 1.79168 A9 1.87204 0.00000 -0.00000 0.00000 -0.00000 1.87204 A10 1.89701 -0.00000 -0.00004 0.00002 -0.00002 1.89699 A11 1.92944 -0.00001 -0.00003 -0.00002 -0.00005 1.92939 A12 1.92143 -0.00001 0.00000 -0.00000 0.00000 1.92144 A13 1.91207 0.00000 0.00004 0.00002 0.00005 1.91213 A14 1.93094 0.00001 0.00004 -0.00003 0.00001 1.93095 A15 1.93901 -0.00000 0.00002 -0.00004 -0.00002 1.93899 A16 1.94818 0.00000 0.00004 -0.00000 0.00004 1.94822 A17 1.85390 0.00000 -0.00001 0.00006 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0.00000 0.00000 0.00015 0.00016 1.07027 D62 -1.02395 0.00000 0.00000 0.00014 0.00014 -1.02380 D63 1.84500 0.00000 0.00034 -0.00009 0.00025 1.84525 D64 -1.29050 -0.00000 0.00039 -0.00029 0.00011 -1.29039 D65 -2.27471 0.00000 0.00043 -0.00015 0.00027 -2.27444 D66 0.87297 -0.00000 0.00047 -0.00035 0.00013 0.87310 D67 -0.18612 -0.00000 0.00037 -0.00017 0.00021 -0.18592 D68 2.96156 -0.00000 0.00042 -0.00036 0.00006 2.96163 D69 0.00561 0.00000 -0.00006 0.00002 -0.00004 0.00557 D70 3.13880 -0.00000 -0.00003 -0.00003 -0.00006 3.13874 D71 -3.13574 0.00000 -0.00001 0.00003 0.00002 -3.13573 D72 -0.00256 -0.00000 0.00001 -0.00002 -0.00000 -0.00256 D73 -3.14056 0.00000 0.00005 -0.00001 0.00005 -3.14052 D74 0.00752 -0.00000 0.00008 -0.00003 0.00005 0.00757 D75 0.00080 0.00000 0.00001 -0.00002 -0.00001 0.00079 D76 -3.13431 -0.00000 0.00003 -0.00004 -0.00001 -3.13431 D77 3.13582 -0.00000 -0.00000 -0.00001 -0.00001 3.13580 D78 -0.00296 -0.00000 0.00000 -0.00001 -0.00001 -0.00296 D79 0.00251 0.00000 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-0.00003 -0.00003 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00002 -0.00002 -0.00094 D99 -0.00202 0.00000 -0.00001 0.00003 0.00002 -0.00200 D100 3.14053 0.00000 -0.00002 0.00004 0.00003 3.14055 D101 -3.13955 0.00000 -0.00008 0.00004 -0.00004 -3.13959 D102 0.00753 0.00000 -0.00015 0.00003 -0.00012 0.00741 D103 0.00239 -0.00000 -0.00008 0.00001 -0.00007 0.00231 D104 -3.13372 -0.00000 -0.00015 -0.00001 -0.00015 -3.13387 D105 3.14041 -0.00000 0.00006 -0.00004 0.00003 3.14043 D106 0.00045 -0.00000 0.00006 -0.00005 0.00001 0.00046 D107 -0.00153 0.00000 0.00006 -0.00000 0.00006 -0.00147 D108 -3.14149 0.00000 0.00006 -0.00001 0.00005 -3.14144 D109 -0.00175 0.00000 0.00004 -0.00000 0.00004 -0.00171 D110 -3.14038 -0.00000 -0.00000 -0.00001 -0.00001 -3.14039 D111 3.13443 0.00000 0.00011 0.00001 0.00012 3.13455 D112 -0.00420 0.00000 0.00006 0.00000 0.00007 -0.00413 D113 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 D114 -3.14095 0.00000 -0.00002 0.00000 -0.00002 -3.14097 D115 3.13998 -0.00000 -0.00001 0.00001 -0.00000 3.13998 D116 -0.00102 0.00000 -0.00001 0.00001 -0.00000 -0.00102 D117 0.00023 -0.00000 0.00001 -0.00001 -0.00000 0.00023 D118 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D119 3.13887 0.00000 0.00005 0.00000 0.00006 3.13892 D120 -0.00126 -0.00000 0.00002 -0.00000 0.00002 -0.00124 D121 0.00062 0.00000 -0.00002 0.00001 -0.00001 0.00060 D122 3.14074 0.00000 0.00001 0.00001 0.00002 3.14077 D123 -3.14157 -0.00000 -0.00002 0.00001 -0.00001 -3.14158 D124 -0.00144 0.00000 0.00001 0.00001 0.00002 -0.00142 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004591 0.000006 NO RMS Displacement 0.000718 0.000004 NO Predicted change in Energy=-3.813301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746755 -1.565163 2.599720 2 9 0 -3.557649 -0.954865 1.729976 3 9 0 -6.923236 -0.957052 -1.512791 4 8 0 -0.782748 0.322721 -1.210367 5 7 0 -2.190333 1.985882 0.815320 6 7 0 1.565111 -1.041397 0.233758 7 7 0 -1.982581 2.729008 -0.292676 8 7 0 -3.805557 3.455218 0.811190 9 7 0 8.666741 0.761736 -1.745455 10 6 0 -1.503955 -0.181752 -0.113358 11 6 0 -0.863095 -1.543163 0.272841 12 6 0 -1.380813 0.813911 1.059553 13 6 0 -2.968559 -0.394186 -0.487122 14 6 0 -0.774755 -2.471070 -0.935407 15 6 0 0.493397 -1.361209 0.887066 16 6 0 -3.929644 -0.772928 0.442971 17 6 0 -3.407088 -0.213657 -1.796067 18 6 0 2.658293 -0.932751 1.062008 19 6 0 -5.260614 -0.968789 0.133831 20 6 0 -4.733832 -0.399695 -2.159571 21 6 0 -3.285723 2.422049 1.449657 22 6 0 2.398996 -1.180213 2.382816 23 6 0 -5.637111 -0.774458 -1.182936 24 6 0 3.955625 -0.572892 0.480628 25 6 0 -2.976272 3.597170 -0.247271 26 6 0 5.120923 -0.528922 1.253694 27 6 0 4.036727 -0.264984 -0.881352 28 6 0 6.332924 -0.185311 0.687557 29 6 0 5.244032 0.079255 -1.459190 30 6 0 6.400843 0.121276 -0.675744 31 6 0 7.650799 0.474836 -1.265729 32 1 0 -1.516420 -1.984681 1.026000 33 1 0 -0.338460 1.115642 1.144961 34 1 0 -1.705090 0.377096 1.998872 35 1 0 -0.101897 -2.048123 -1.676983 36 1 0 -1.756494 -2.607565 -1.385746 37 1 0 -0.393981 -3.444688 -0.632404 38 1 0 -1.026740 1.258832 -1.300928 39 1 0 -2.679284 0.073979 -2.539810 40 1 0 -5.971849 -1.258257 0.891683 41 1 0 -5.066755 -0.258780 -3.176832 42 1 0 -3.653077 1.968599 2.354982 43 1 0 3.073699 -1.159022 3.221093 44 1 0 -3.098266 4.356478 -1.001347 45 1 0 5.086126 -0.769415 2.306648 46 1 0 3.136918 -0.299079 -1.476927 47 1 0 7.227799 -0.155019 1.291837 48 1 0 5.297767 0.316214 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433600 0.000000 3 F 8.724179 4.673619 0.000000 4 O 4.518877 4.240037 6.279718 0.000000 5 N 4.941709 3.369590 6.039977 2.975031 0.000000 6 N 2.557697 5.337492 8.666578 3.075509 4.858599 7 N 5.852788 4.488082 6.283772 2.841122 1.350204 8 N 7.009038 4.511591 5.881236 4.799646 2.183555 9 N 9.328515 12.824237 15.686164 9.474803 11.221950 10 C 3.786861 2.865875 5.650496 1.406435 2.456053 11 C 2.829570 3.119288 6.344865 2.384928 3.809199 12 C 3.543819 2.883860 6.361738 2.398226 1.445160 13 C 4.970245 2.361548 4.124110 2.411391 2.822537 14 C 3.953831 4.140971 6.358415 2.807300 4.993328 15 C 1.743265 4.157714 7.805709 2.977145 4.290754 16 C 5.210366 1.351984 3.580572 3.719802 3.282511 17 C 6.197090 3.606249 3.605021 2.741880 3.624611 18 C 2.533472 6.251768 9.921486 4.310529 5.664667 19 C 6.521100 2.334087 2.340046 4.850376 4.315221 20 C 7.351598 4.101243 2.349991 4.127219 4.583704 21 C 5.786310 3.399422 5.781515 4.212812 1.338844 22 C 1.710303 5.996549 10.105917 5.029241 5.791644 23 C 7.462402 3.583541 1.340247 4.976886 4.846935 24 C 3.971398 7.626012 11.066658 5.110163 6.665744 25 C 6.972515 4.996852 6.158003 4.057230 2.083998 26 C 4.692434 8.702062 12.365213 6.453699 7.744087 27 C 4.963088 8.060367 10.999930 4.866312 6.835303 28 C 6.063468 9.975083 13.459676 7.381938 8.796381 29 C 6.277290 9.418587 12.211438 6.036826 8.004899 30 C 6.748441 10.301317 13.393824 7.206274 8.916745 31 C 8.171238 11.689637 14.646291 8.435101 10.171623 32 H 2.788288 2.392220 6.060952 3.296015 4.032854 33 H 3.237396 3.872005 7.397228 2.524616 2.072538 34 H 3.185111 2.297477 6.429679 3.339593 2.055346 35 H 4.386758 4.974415 6.909997 2.510416 5.181345 36 H 4.820456 3.960214 5.425454 3.092816 5.112011 37 H 3.909030 4.667853 7.042342 3.831259 5.900328 38 H 5.131792 4.526846 6.302673 0.971616 2.522113 39 H 6.390563 4.478964 4.486526 2.329407 3.892472 40 H 6.939108 2.573547 2.603335 5.817634 4.982984 41 H 8.298921 5.180608 2.589042 4.749509 5.408288 42 H 5.648531 2.991051 5.849192 4.864095 2.123789 43 H 2.442483 6.799992 11.062963 6.058513 6.586972 44 H 7.925762 5.990119 6.567006 4.655804 3.121594 45 H 4.421453 8.664974 12.603495 6.928625 7.922283 46 H 4.892331 7.451946 10.081711 3.977621 6.233381 47 H 6.760399 10.823937 14.448563 8.405839 9.670147 48 H 7.097859 9.900871 12.327703 6.218248 8.362392 6 7 8 9 10 6 N 0.000000 7 N 5.203768 0.000000 8 N 7.028303 2.251476 0.000000 9 N 7.589580 10.926517 13.013435 0.000000 10 C 3.206033 2.955294 4.402239 10.343934 0.000000 11 C 2.479814 4.452471 5.825093 10.010187 1.553477 12 C 3.578069 2.420380 3.594101 10.431881 1.543448 13 C 4.636023 3.280900 4.147782 11.760092 1.526398 14 C 2.980920 5.377058 6.881660 10.012445 2.539384 15 C 1.295246 4.924645 6.456371 8.845373 2.526140 16 C 5.505286 4.073793 4.245963 12.876852 2.557921 17 C 5.433977 3.598428 4.518541 12.113270 2.540559 18 C 1.375808 6.064764 7.816556 6.845041 4.389738 19 C 6.826842 4.959951 4.706150 14.159719 3.846169 20 C 6.768788 4.565464 4.954540 13.457182 3.829698 21 C 6.083129 2.197300 1.321100 12.483059 3.521008 22 C 2.309347 6.452788 7.902765 7.752317 4.739287 23 C 7.345085 5.140276 5.022081 14.397100 4.310252 24 C 2.448469 6.838335 8.750479 5.378782 5.505709 25 C 6.509366 1.320299 1.352111 12.076588 4.057820 26 C 3.734528 7.966501 9.785256 4.820116 6.773358 27 C 2.820492 6.748525 8.843417 4.820566 5.594274 28 C 4.865271 8.865762 10.773000 3.501877 7.877700 29 C 4.201952 7.784978 9.922037 3.501808 6.885835 30 C 5.056017 8.787992 10.839591 2.586264 7.930570 31 C 6.448491 9.941335 12.018501 1.159563 9.250330 32 H 3.318624 4.916815 5.905827 10.905070 2.132802 33 H 3.017729 2.715305 4.195924 9.464322 2.150577 34 H 3.977683 3.295403 3.911187 11.033712 2.194147 35 H 2.728249 5.317355 7.084834 9.208095 2.809632 36 H 4.013569 5.452057 6.766278 10.960173 2.750874 37 H 3.219330 6.383853 7.831444 10.051347 3.485427 38 H 3.789988 2.022776 4.123952 9.716392 1.927003 39 H 5.191496 3.547420 4.891878 11.394573 2.708221 40 H 7.568729 5.763267 5.188077 15.010769 4.704364 41 H 7.498417 5.172752 5.593632 13.845547 4.699398 42 H 6.386639 3.221626 2.148622 13.040246 3.916049 43 H 3.348708 7.282122 8.626876 7.722566 5.747046 44 H 7.239449 2.096575 2.144253 12.324417 4.891409 45 H 4.094923 8.304339 9.957205 5.620033 7.044924 46 H 2.438864 6.064736 8.217553 5.637054 4.838470 47 H 5.828485 9.780561 11.618940 3.483696 8.844141 48 H 4.828487 7.984350 10.186587 3.483657 7.229401 11 12 13 14 15 11 C 0.000000 12 C 2.538257 0.000000 13 C 2.516082 2.524409 0.000000 14 C 1.526001 3.890793 3.054043 0.000000 15 C 1.500149 2.876381 3.848203 2.482218 0.000000 16 C 3.166375 3.065089 1.390037 3.838872 4.484037 17 C 3.538342 3.649144 1.392205 3.572929 4.871330 18 C 3.659994 4.400593 5.861000 4.259332 2.213811 19 C 4.437049 4.368963 2.443208 4.850056 5.816356 20 C 4.712404 4.803992 2.431729 4.632868 6.126208 21 C 4.793425 2.523285 3.432621 5.994673 5.376923 22 C 3.901918 4.473758 6.137184 4.769655 2.429267 23 C 5.049894 5.066335 2.783870 5.155799 6.497100 24 C 4.919823 5.544002 6.993769 5.290060 3.574026 25 C 5.582030 3.464074 3.998564 6.491821 6.157178 26 C 6.148108 6.641798 8.275767 6.582030 4.716049 27 C 5.193665 5.854987 7.017560 5.293401 4.109039 28 C 7.334742 7.787078 9.377691 7.640537 5.960086 29 C 6.552036 7.125473 8.283461 6.557767 5.490755 30 C 7.512321 8.002823 9.385467 7.633931 6.287930 31 C 8.884026 9.332306 10.683268 8.931822 7.696363 32 H 1.090422 2.802077 2.632094 2.152617 2.108882 33 H 2.846942 1.088502 3.443936 4.169267 2.625507 34 H 2.715793 1.085487 2.893336 4.193753 3.015155 35 H 2.153189 4.161190 3.516963 1.086995 2.720399 36 H 2.163799 4.222218 2.678744 1.088690 3.432358 37 H 2.157622 4.687454 3.994386 1.088454 2.727106 38 H 3.217873 2.428002 2.676829 3.756231 3.736676 39 H 3.718158 3.897299 2.125180 3.560704 4.885606 40 H 5.153980 5.039809 3.415768 5.640830 6.466067 41 H 5.587543 5.716974 3.413986 5.323483 6.974661 42 H 4.944875 2.859130 3.758840 6.230735 5.516851 43 H 4.933366 5.329859 7.130548 5.814513 3.485186 44 H 6.436250 4.443729 4.780174 7.212383 7.011283 45 H 6.334689 6.773734 8.533692 6.910606 4.843407 46 H 4.539773 5.299281 6.185920 4.506881 3.701998 47 H 8.272113 8.666083 10.353145 8.623548 6.853533 48 H 7.011996 7.589873 8.540281 6.865107 6.119515 16 17 18 19 20 16 C 0.000000 17 C 2.366250 0.000000 18 C 6.618887 6.743481 0.000000 19 C 1.380366 2.780339 7.973199 0.000000 20 C 2.749409 1.388162 8.081227 2.420963 0.000000 21 C 3.411148 4.182869 6.836394 4.138765 4.804767 22 C 6.631784 7.218580 1.368578 7.985753 8.492333 23 C 2.357758 2.379796 8.595264 1.383254 1.382091 24 C 7.887896 7.715046 1.466483 9.231255 9.083353 25 C 4.525827 4.136034 7.347294 5.119711 4.766638 26 C 9.090082 9.062418 2.502872 10.451024 10.429922 27 C 8.091657 7.499981 2.474397 9.379045 8.864237 28 C 10.282287 10.051718 3.768527 11.633167 11.429138 29 C 9.407485 8.662631 3.750552 10.676315 10.013875 30 C 10.429290 9.877390 4.258807 11.740240 11.245183 31 C 11.772139 11.091986 5.685489 13.067036 12.447604 32 H 2.762592 3.830824 4.305355 3.980828 4.797060 33 H 4.117778 4.453443 3.630885 5.440114 5.703987 34 H 2.948224 4.200874 4.651078 4.234564 5.202819 35 H 4.557629 3.782028 4.045340 5.572824 4.940145 36 H 3.381225 2.936600 5.318538 4.156147 3.786560 37 H 4.560224 4.568642 4.300841 5.513738 5.517112 38 H 3.949188 2.842436 4.895506 4.994649 4.150965 39 H 3.343297 1.079624 6.517387 3.859920 2.142455 40 H 2.146506 3.859169 8.637958 1.078882 3.402935 41 H 3.828883 2.159408 8.837328 3.391487 1.079590 42 H 3.353841 4.696164 7.065622 4.018201 5.211338 43 H 7.544127 8.250225 2.210296 8.889778 9.512395 44 H 5.393334 4.648988 8.085255 5.858571 5.161177 45 H 9.206379 9.448588 2.733163 10.574304 10.794229 46 H 7.338041 6.552340 2.660228 8.576806 7.900938 47 H 11.206736 11.074268 4.640913 12.568359 12.452016 48 H 9.749995 8.750293 4.615118 10.960399 10.063280 21 22 23 24 25 21 C 0.000000 22 C 6.794344 0.000000 23 C 4.762061 8.801036 0.000000 24 C 7.895937 2.531847 9.738001 0.000000 25 C 2.087159 7.657300 5.202564 8.122220 0.000000 26 C 8.911697 3.017944 11.033257 1.399101 9.210977 27 C 8.140763 3.764917 9.691938 1.398705 8.031217 28 C 9.994874 4.397673 12.129616 2.417559 10.091690 29 C 9.311649 4.943835 10.918078 2.418302 9.023185 30 C 10.180395 5.202253 12.081884 2.792518 10.009781 31 C 11.435580 6.605491 13.346766 4.219219 11.122988 32 H 4.767514 4.221209 4.829506 5.677487 5.908422 33 H 3.238194 3.781124 6.088291 4.661722 3.879992 34 H 2.642323 4.406375 5.187559 5.937275 4.126734 35 H 6.316254 4.846617 5.701307 4.826497 6.494263 36 H 5.972861 5.788565 4.296580 6.344410 6.425163 37 H 6.864091 4.692560 5.909621 5.329646 7.510281 38 H 3.744569 5.590579 5.040210 5.599386 3.221598 39 H 4.668731 7.182908 3.362989 7.318709 4.213884 40 H 4.590344 8.502977 2.156422 9.959590 5.817720 41 H 5.635895 9.353938 2.137019 9.740586 5.274542 42 H 1.077116 6.822271 4.896695 8.238005 3.143569 43 H 7.510280 1.076282 9.768397 2.937940 8.441152 44 H 3.128030 8.504551 5.727584 8.732257 1.077062 45 H 9.000429 2.719416 11.276747 2.156618 9.517973 46 H 7.564373 4.027225 8.791814 2.139457 7.352816 47 H 10.825910 5.055551 13.115415 3.397028 10.980475 48 H 9.685273 5.882183 11.069199 3.398070 9.184377 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381132 2.782148 0.000000 29 C 2.782944 1.382022 2.421612 0.000000 30 C 2.404929 2.404271 1.398998 1.397772 0.000000 31 C 3.708813 3.708989 2.447022 2.446720 1.426702 32 H 6.798927 6.118235 8.060055 7.492645 8.367440 33 H 5.702743 5.015409 6.812420 6.246593 7.051378 34 H 6.926082 6.455727 8.163671 7.767702 8.539623 35 H 6.178567 4.576114 7.104086 5.757789 6.927799 36 H 7.654166 6.269250 8.695089 7.498784 8.630923 37 H 6.517148 5.459273 7.590592 6.699921 7.673827 38 H 6.893180 5.304409 7.759142 6.382714 7.540151 39 H 8.694676 6.926051 9.576170 7.996669 9.269611 40 H 11.122616 10.212827 12.353151 11.537397 12.547648 41 H 11.112665 9.388431 12.037092 10.458340 11.743325 42 H 9.188772 8.636888 10.350839 9.862864 10.662046 43 H 2.908404 4.307759 4.241399 5.305538 5.281514 44 H 9.823819 8.501790 10.603188 9.386064 10.405577 45 H 1.080630 3.393970 2.125357 3.863510 3.378827 46 H 3.383105 1.079597 3.861657 2.140884 3.387005 47 H 2.140136 3.862355 1.080219 3.399759 2.152108 48 H 3.863286 2.141633 3.399910 1.080354 2.150844 31 32 33 34 35 31 C 0.000000 32 H 9.764178 0.000000 33 H 8.369607 3.318696 0.000000 34 H 9.909583 2.561262 1.772651 0.000000 35 H 8.163256 3.051396 4.246026 4.686558 0.000000 36 H 9.900139 2.502427 4.719911 4.512923 1.770730 37 H 8.971191 2.478264 4.894764 4.821685 1.768290 38 H 8.712955 4.021786 2.544918 3.482283 3.454375 39 H 10.416074 4.278473 4.487990 4.651942 3.448291 40 H 13.900885 4.516257 6.118384 4.701647 6.455871 41 H 12.881253 5.766056 6.551618 6.204275 5.486448 42 H 11.963215 4.686141 3.630203 2.540542 6.708329 43 H 6.614447 5.154546 4.596439 5.166266 5.904749 44 H 11.431511 6.842709 4.767199 5.174721 7.103072 45 H 4.570294 6.834511 5.859103 6.894188 6.664832 46 H 4.584613 5.546121 4.577552 5.998619 3.686340 47 H 2.667731 8.937545 7.673619 8.976611 8.131554 48 H 2.667355 8.015221 6.765983 8.330094 5.953443 36 37 38 39 40 36 H 0.000000 37 H 1.767694 0.000000 38 H 3.935576 4.792746 0.000000 39 H 3.061712 4.608885 2.381094 0.000000 40 H 4.977603 6.181904 5.966354 4.938722 0.000000 41 H 4.436508 6.201527 4.705728 2.493299 4.286136 42 H 6.207363 6.989268 4.557093 5.338244 4.234448 43 H 6.830227 5.665555 6.565691 8.234386 9.341196 44 H 7.102535 8.264833 3.738500 4.569706 6.585309 45 H 7.989619 6.769541 7.382108 9.192446 11.158849 46 H 5.411367 4.803678 4.449057 5.924280 9.460442 47 H 9.690302 8.521511 8.766916 10.624700 13.251716 48 H 7.718757 7.076211 6.508017 7.980776 11.877178 41 42 43 44 45 41 H 0.000000 42 H 6.128676 0.000000 43 H 10.392828 7.468713 0.000000 44 H 5.468847 4.156287 9.292087 0.000000 45 H 11.550337 9.158205 2.244519 10.207932 0.000000 46 H 8.378039 8.119724 4.776494 7.796018 4.282064 47 H 13.081889 11.137033 4.688987 11.499561 2.448283 48 H 10.401735 10.321541 6.323735 9.439214 4.943831 46 47 48 46 H 0.000000 47 H 4.941874 0.000000 48 H 2.473652 4.291299 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900378 0.0620368 0.0603222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4000594694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3602439986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000009 -0.000075 0.000032 Rot= 1.000000 -0.000033 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2327 2220. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914956 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004890 0.000010526 -0.000000513 2 9 0.000000489 -0.000001631 -0.000005701 3 9 0.000008408 0.000000580 0.000004824 4 8 0.000006176 -0.000002480 0.000001284 5 7 0.000018287 -0.000004110 0.000000265 6 7 0.000000875 0.000004586 -0.000001861 7 7 0.000006295 -0.000000069 0.000000763 8 7 -0.000006374 -0.000011900 0.000002349 9 7 0.000003470 0.000011266 -0.000006550 10 6 0.000005494 0.000006509 -0.000005333 11 6 -0.000002497 -0.000002377 0.000005054 12 6 -0.000010524 0.000004120 0.000000872 13 6 -0.000005955 -0.000000490 0.000000389 14 6 -0.000000096 -0.000005757 -0.000013482 15 6 -0.000000635 -0.000009175 0.000002423 16 6 -0.000012726 -0.000008646 0.000008552 17 6 -0.000002234 0.000001380 -0.000004341 18 6 -0.000013979 -0.000001062 -0.000000316 19 6 0.000021516 0.000000550 0.000012452 20 6 -0.000002873 0.000000693 0.000002477 21 6 -0.000012601 0.000001547 0.000010031 22 6 0.000010765 -0.000009380 -0.000001734 23 6 -0.000013411 0.000000991 -0.000020709 24 6 0.000010369 0.000001295 0.000008636 25 6 -0.000003124 0.000002814 0.000012789 26 6 0.000003117 -0.000001537 0.000004131 27 6 0.000002098 0.000007362 -0.000023524 28 6 0.000002332 -0.000000661 0.000011420 29 6 -0.000007472 0.000002418 -0.000000954 30 6 -0.000000246 0.000009096 -0.000012998 31 6 -0.000008956 -0.000009045 0.000014773 32 1 -0.000000260 -0.000002020 -0.000005635 33 1 -0.000001675 -0.000000424 0.000004327 34 1 0.000002556 -0.000005152 -0.000004086 35 1 0.000001343 0.000001897 -0.000002870 36 1 0.000003604 0.000002305 -0.000000911 37 1 -0.000000562 0.000003436 -0.000003542 38 1 -0.000003422 -0.000000043 0.000003750 39 1 -0.000000790 0.000003003 0.000002754 40 1 -0.000003289 -0.000003394 -0.000001408 41 1 -0.000000289 0.000003087 -0.000001782 42 1 0.000003232 -0.000001622 0.000004178 43 1 0.000003512 -0.000005256 -0.000002299 44 1 0.000001355 -0.000001600 0.000004702 45 1 -0.000000152 -0.000000876 -0.000003091 46 1 0.000004826 0.000003605 0.000002248 47 1 0.000000111 0.000000314 0.000000318 48 1 -0.000001200 0.000005327 -0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023524 RMS 0.000006572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017220 RMS 0.000003636 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= -2.27D-08 DEPred=-3.81D-08 R= 5.94D-01 Trust test= 5.94D-01 RLast= 2.80D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00250 0.00432 0.00576 0.00722 Eigenvalues --- 0.00988 0.01099 0.01344 0.01443 0.01591 Eigenvalues --- 0.01758 0.01851 0.01885 0.02107 0.02117 Eigenvalues --- 0.02178 0.02187 0.02199 0.02206 0.02225 Eigenvalues --- 0.02227 0.02239 0.02252 0.02256 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02419 0.02446 0.02534 0.02548 0.03074 Eigenvalues --- 0.03345 0.03987 0.04949 0.05063 0.05553 Eigenvalues --- 0.05567 0.05675 0.05746 0.05913 0.06196 Eigenvalues --- 0.06954 0.07624 0.08203 0.09258 0.12879 Eigenvalues --- 0.15329 0.15478 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16027 0.16060 0.16109 0.16594 0.16927 Eigenvalues --- 0.17982 0.18919 0.19687 0.21870 0.22142 Eigenvalues --- 0.22470 0.22789 0.23011 0.23438 0.23950 Eigenvalues --- 0.24269 0.24613 0.24715 0.24957 0.25000 Eigenvalues --- 0.25058 0.25294 0.25683 0.26154 0.27131 Eigenvalues --- 0.28178 0.28339 0.29287 0.29847 0.30417 Eigenvalues --- 0.31762 0.32565 0.33323 0.34502 0.34930 Eigenvalues --- 0.34971 0.35052 0.35169 0.35290 0.35868 Eigenvalues --- 0.35933 0.35938 0.35973 0.36028 0.36054 Eigenvalues --- 0.36141 0.36292 0.36356 0.36489 0.36601 Eigenvalues --- 0.37807 0.41036 0.41634 0.42177 0.42901 Eigenvalues --- 0.43484 0.45139 0.45632 0.46120 0.47083 Eigenvalues --- 0.47155 0.47384 0.48010 0.48095 0.48363 Eigenvalues --- 0.48917 0.49398 0.50446 0.52342 0.52874 Eigenvalues --- 0.53521 0.54366 0.56087 0.57508 0.61510 Eigenvalues --- 0.65545 0.65893 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.32745393D-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: 1.08769 0.19579 -0.38764 0.10415 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022855 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00004 0.00002 -0.00002 3.29427 R2 3.23200 0.00001 0.00002 0.00000 0.00002 3.23202 R3 2.55488 -0.00000 -0.00001 -0.00001 -0.00001 2.55487 R4 2.53270 -0.00001 -0.00000 -0.00001 -0.00001 2.53269 R5 2.65778 -0.00000 0.00001 -0.00000 0.00001 2.65778 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00001 -0.00001 0.00001 2.55152 R8 2.73096 -0.00001 -0.00001 -0.00001 -0.00002 2.73094 R9 2.53005 0.00001 -0.00000 0.00001 0.00001 2.53006 R10 2.44766 0.00000 -0.00000 0.00001 0.00001 2.44767 R11 2.59990 -0.00000 -0.00002 0.00001 -0.00001 2.59989 R12 2.49500 0.00000 0.00000 0.00000 0.00001 2.49501 R13 2.49652 -0.00000 -0.00000 -0.00000 -0.00000 2.49651 R14 2.55512 0.00000 -0.00001 0.00001 -0.00001 2.55511 R15 2.19126 0.00001 -0.00001 0.00001 0.00000 2.19126 R16 2.93565 0.00000 -0.00001 0.00001 -0.00001 2.93564 R17 2.91669 0.00000 0.00000 0.00002 0.00002 2.91672 R18 2.88447 0.00001 0.00000 0.00003 0.00003 2.88450 R19 2.88372 0.00001 0.00002 0.00001 0.00003 2.88375 R20 2.83487 0.00000 0.00000 0.00001 0.00001 2.83489 R21 2.06060 -0.00000 0.00001 -0.00001 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00001 -0.00001 2.05127 R24 2.62679 0.00000 0.00002 0.00000 0.00002 2.62681 R25 2.63089 0.00001 -0.00002 0.00001 -0.00001 2.63088 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05733 -0.00000 0.00000 -0.00001 -0.00001 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00001 -0.00001 2.05687 R29 2.60851 -0.00001 -0.00001 -0.00002 -0.00002 2.60849 R30 2.62325 0.00000 0.00001 0.00000 0.00001 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00001 -0.00001 0.00000 2.58624 R33 2.77125 0.00001 0.00001 0.00002 0.00003 2.77128 R34 2.61397 0.00001 0.00001 0.00002 0.00003 2.61400 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61177 -0.00000 -0.00001 0.00000 -0.00001 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64317 0.00002 -0.00000 0.00003 0.00003 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00001 -0.00000 -0.00001 2.60995 R44 2.04209 -0.00000 0.00001 -0.00001 -0.00000 2.04209 R45 2.61164 -0.00001 -0.00000 -0.00001 -0.00001 2.61163 R46 2.04014 -0.00001 0.00000 -0.00001 -0.00001 2.04013 R47 2.64372 0.00001 0.00000 0.00002 0.00002 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00001 0.00001 0.00000 2.64141 R50 2.04157 0.00000 0.00000 0.00000 0.00001 2.04158 R51 2.69608 -0.00001 0.00001 -0.00002 -0.00001 2.69606 A1 1.56027 0.00000 0.00001 0.00001 0.00001 1.56028 A2 1.86451 -0.00001 0.00000 -0.00002 -0.00002 1.86450 A3 2.09305 0.00000 0.00001 -0.00000 0.00001 2.09306 A4 1.91281 0.00000 -0.00001 0.00001 0.00000 1.91282 A5 2.26845 -0.00001 -0.00002 -0.00001 -0.00004 2.26841 A6 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79044 -0.00000 0.00001 -0.00001 -0.00000 1.79043 A8 1.79168 -0.00000 0.00002 -0.00001 0.00001 1.79170 A9 1.87204 -0.00000 0.00001 -0.00001 -0.00001 1.87203 A10 1.89699 0.00000 -0.00001 0.00003 0.00003 1.89702 A11 1.92939 0.00000 -0.00002 0.00004 0.00003 1.92942 A12 1.92144 -0.00000 -0.00000 -0.00002 -0.00002 1.92142 A13 1.91213 0.00000 0.00003 -0.00003 -0.00000 1.91212 A14 1.93095 -0.00000 -0.00001 -0.00001 -0.00002 1.93092 A15 1.93899 0.00000 -0.00001 0.00000 -0.00000 1.93899 A16 1.94822 -0.00000 0.00000 -0.00001 -0.00001 1.94821 A17 1.85395 -0.00000 0.00003 -0.00002 0.00001 1.85396 A18 1.92367 0.00000 0.00001 -0.00000 0.00001 1.92367 A19 1.91278 -0.00000 -0.00001 -0.00001 -0.00001 1.91277 A20 1.88397 0.00000 -0.00002 0.00003 0.00001 1.88398 A21 1.92839 0.00000 0.00000 0.00003 0.00003 1.92842 A22 1.90167 -0.00000 0.00001 -0.00000 0.00001 1.90168 A23 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A24 1.89109 0.00000 -0.00000 0.00004 0.00003 1.89112 A25 1.95430 -0.00001 -0.00002 -0.00004 -0.00006 1.95424 A26 1.90681 -0.00000 0.00002 -0.00002 -0.00001 1.90680 A27 2.13826 -0.00000 0.00001 -0.00002 -0.00001 2.13825 A28 2.11112 0.00000 -0.00001 0.00002 0.00001 2.11112 A29 2.03381 0.00000 0.00001 -0.00000 0.00001 2.03381 A30 1.91708 0.00000 -0.00001 0.00001 -0.00000 1.91708 A31 1.93003 -0.00000 -0.00001 -0.00000 -0.00001 1.93001 A32 1.92170 -0.00000 0.00001 -0.00002 -0.00001 1.92169 A33 1.90157 0.00000 -0.00000 0.00001 0.00001 1.90158 A34 1.89802 0.00000 0.00001 0.00000 0.00001 1.89803 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A36 1.98686 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-0.00001 1.92594 A55 2.14137 -0.00000 0.00003 -0.00001 0.00002 2.14139 A56 2.21584 0.00000 -0.00002 0.00002 -0.00001 2.21584 A57 1.92423 -0.00000 -0.00002 0.00000 -0.00002 1.92422 A58 2.10744 0.00000 0.00002 0.00000 0.00003 2.10747 A59 2.25151 -0.00000 -0.00000 -0.00000 -0.00001 2.25150 A60 2.06728 -0.00000 -0.00001 -0.00001 -0.00002 2.06726 A61 2.08311 0.00000 0.00001 0.00001 0.00002 2.08313 A62 2.13279 -0.00000 0.00000 -0.00000 -0.00000 2.13279 A63 2.12408 -0.00001 0.00001 -0.00003 -0.00002 2.12405 A64 2.08444 0.00000 -0.00002 0.00002 0.00001 2.08445 A65 2.07467 0.00000 0.00000 0.00001 0.00001 2.07469 A66 2.00368 0.00000 -0.00001 0.00001 -0.00000 2.00368 A67 2.12319 -0.00001 0.00000 -0.00002 -0.00002 2.12317 A68 2.15630 0.00000 0.00001 0.00001 0.00002 2.15632 A69 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07491 0.00000 0.00000 0.00000 0.00001 2.07492 A72 2.10903 -0.00000 -0.00001 0.00000 -0.00001 2.10902 A73 2.07362 0.00000 -0.00001 0.00001 0.00000 2.07362 A74 2.10054 0.00000 0.00002 -0.00001 0.00001 2.10055 A75 2.09044 -0.00000 0.00001 -0.00001 -0.00001 2.09044 A76 2.09977 0.00000 0.00001 -0.00000 0.00001 2.09977 A77 2.09297 0.00000 -0.00001 0.00001 0.00000 2.09297 A78 2.08992 -0.00000 0.00001 -0.00002 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00001 0.00001 0.00000 2.09253 A81 2.09373 0.00001 -0.00001 0.00002 0.00001 2.09375 A82 2.09419 -0.00000 0.00001 -0.00001 -0.00000 2.09419 A83 2.09526 -0.00000 0.00000 -0.00001 -0.00001 2.09525 A84 3.14170 0.00001 -0.00002 0.00008 0.00006 3.14176 A85 3.14212 -0.00001 -0.00022 0.00025 0.00003 3.14215 D1 0.00580 -0.00001 0.00001 -0.00024 -0.00023 0.00556 D2 -3.13046 -0.00000 0.00000 -0.00012 -0.00012 -3.13058 D3 -0.00510 0.00001 -0.00000 0.00023 0.00023 -0.00487 D4 3.13782 0.00000 -0.00001 0.00012 0.00010 3.13793 D5 -2.88961 0.00000 0.00004 -0.00008 -0.00004 -2.88965 D6 -0.81266 -0.00000 0.00004 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D43 1.25154 -0.00000 -0.00007 -0.00003 -0.00010 1.25144 D44 -0.85263 0.00000 -0.00007 -0.00000 -0.00008 -0.85271 D45 -0.83351 -0.00000 -0.00003 -0.00006 -0.00009 -0.83360 D46 -2.91564 -0.00000 -0.00004 -0.00010 -0.00014 -2.91578 D47 1.26337 -0.00000 -0.00005 -0.00007 -0.00011 1.26326 D48 -3.03987 -0.00000 0.00003 -0.00016 -0.00013 -3.04000 D49 0.10142 -0.00000 0.00000 -0.00014 -0.00014 0.10127 D50 1.18391 -0.00000 0.00002 -0.00015 -0.00014 1.18377 D51 -1.95799 -0.00000 -0.00001 -0.00014 -0.00015 -1.95814 D52 -0.93760 0.00000 0.00001 -0.00010 -0.00009 -0.93769 D53 2.20369 0.00000 -0.00002 -0.00008 -0.00010 2.20358 D54 1.12627 -0.00000 0.00001 0.00006 0.00008 1.12635 D55 -0.97311 -0.00000 0.00003 0.00005 0.00008 -0.97304 D56 -3.06719 -0.00000 0.00003 0.00006 0.00009 -3.06710 D57 -1.04255 0.00000 0.00001 0.00007 0.00008 -1.04247 D58 3.14125 0.00000 0.00003 0.00005 0.00008 3.14134 D59 1.04718 0.00000 0.00002 0.00007 0.00009 1.04727 D60 -3.11353 -0.00000 0.00004 0.00004 0.00008 -3.11346 D61 1.07027 -0.00000 0.00006 0.00002 0.00008 1.07035 D62 -1.02380 -0.00000 0.00005 0.00003 0.00009 -1.02372 D63 1.84525 -0.00000 0.00003 -0.00030 -0.00027 1.84498 D64 -1.29039 -0.00000 0.00003 -0.00017 -0.00014 -1.29054 D65 -2.27444 -0.00000 0.00003 -0.00030 -0.00027 -2.27472 D66 0.87310 0.00000 0.00003 -0.00018 -0.00015 0.87295 D67 -0.18592 -0.00000 0.00001 -0.00029 -0.00028 -0.18620 D68 2.96163 0.00000 0.00001 -0.00016 -0.00016 2.96147 D69 0.00557 0.00000 -0.00002 0.00003 0.00000 0.00557 D70 3.13874 -0.00000 -0.00003 0.00001 -0.00002 3.13872 D71 -3.13573 0.00000 0.00001 0.00001 0.00001 -3.13571 D72 -0.00256 -0.00000 0.00000 -0.00001 -0.00001 -0.00257 D73 -3.14052 -0.00000 0.00002 -0.00001 0.00001 -3.14050 D74 0.00757 -0.00000 0.00002 -0.00002 0.00000 0.00757 D75 0.00079 -0.00000 -0.00001 0.00001 0.00000 0.00079 D76 -3.13431 -0.00000 -0.00000 -0.00000 -0.00001 -3.13432 D77 3.13580 -0.00000 -0.00000 -0.00001 -0.00001 3.13579 D78 -0.00296 -0.00000 -0.00000 -0.00001 -0.00001 -0.00298 D79 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D80 -3.13626 0.00000 0.00000 0.00001 0.00001 -3.13624 D81 0.00088 0.00000 0.00001 -0.00001 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00001 0.00000 -0.00001 -3.14063 D83 3.13585 0.00000 0.00001 0.00000 0.00001 3.13587 D84 -0.00564 0.00000 -0.00002 0.00002 0.00000 -0.00564 D85 0.00371 -0.00001 -0.00001 -0.00020 -0.00020 0.00351 D86 -3.13936 -0.00000 0.00001 -0.00006 -0.00006 -3.13942 D87 -3.13982 -0.00000 0.00001 -0.00014 -0.00013 -3.13995 D88 0.00029 -0.00000 0.00002 -0.00001 0.00001 0.00031 D89 -3.06990 0.00000 -0.00011 -0.00001 -0.00012 -3.07002 D90 0.07138 0.00000 -0.00011 0.00000 -0.00011 0.07127 D91 0.07371 -0.00000 -0.00013 -0.00007 -0.00020 0.07351 D92 -3.06820 -0.00000 -0.00012 -0.00006 -0.00018 -3.06838 D93 -3.14131 -0.00000 0.00001 -0.00000 0.00000 -3.14131 D94 -0.00067 -0.00000 0.00000 -0.00001 -0.00001 -0.00068 D95 -0.00257 -0.00000 0.00000 -0.00000 0.00000 -0.00256 D96 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13807 D97 3.13969 -0.00000 -0.00001 0.00001 -0.00001 3.13968 D98 -0.00094 0.00000 -0.00001 0.00001 0.00000 -0.00094 D99 -0.00200 -0.00000 0.00001 -0.00001 0.00000 -0.00200 D100 3.14055 0.00000 0.00001 -0.00000 0.00001 3.14056 D101 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D102 0.00741 -0.00000 -0.00001 -0.00001 -0.00002 0.00739 D103 0.00231 -0.00000 -0.00000 -0.00001 -0.00001 0.00230 D104 -3.13387 -0.00000 -0.00001 -0.00002 -0.00003 -3.13390 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 -0.00001 0.00001 0.00000 0.00046 D107 -0.00147 0.00000 0.00000 0.00001 0.00002 -0.00145 D108 -3.14144 0.00000 -0.00001 0.00002 0.00001 -3.14142 D109 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00001 -3.14040 D111 3.13455 0.00000 0.00001 0.00002 0.00002 3.13457 D112 -0.00413 0.00000 0.00001 0.00001 0.00001 -0.00412 D113 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00023 0.00000 0.00001 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00001 -0.00002 -0.00000 -3.13993 D119 3.13892 0.00000 0.00001 0.00001 0.00001 3.13894 D120 -0.00124 0.00000 0.00001 -0.00001 0.00001 -0.00123 D121 0.00060 -0.00000 -0.00001 0.00000 -0.00000 0.00060 D122 3.14077 -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 0.000926 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-1.136151D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746657 -1.564701 2.599667 2 9 0 -3.557468 -0.955189 1.729963 3 9 0 -6.923373 -0.957131 -1.512460 4 8 0 -0.782848 0.322814 -1.210495 5 7 0 -2.190328 1.985929 0.815342 6 7 0 1.565147 -1.041307 0.233681 7 7 0 -1.982582 2.729126 -0.292612 8 7 0 -3.805758 3.455033 0.811119 9 7 0 8.666966 0.761364 -1.745323 10 6 0 -1.503992 -0.181695 -0.113458 11 6 0 -0.863063 -1.543084 0.272692 12 6 0 -1.380840 0.813932 1.059499 13 6 0 -2.968630 -0.394180 -0.487123 14 6 0 -0.774632 -2.470930 -0.935614 15 6 0 0.493403 -1.361073 0.886971 16 6 0 -3.929601 -0.773114 0.443025 17 6 0 -3.407297 -0.213495 -1.795996 18 6 0 2.658301 -0.932639 1.061955 19 6 0 -5.260576 -0.968998 0.133977 20 6 0 -4.734070 -0.399560 -2.159408 21 6 0 -3.285825 2.421937 1.449618 22 6 0 2.398983 -1.180065 2.382766 23 6 0 -5.637224 -0.774509 -1.182738 24 6 0 3.955691 -0.572874 0.480611 25 6 0 -2.976381 3.597171 -0.247240 26 6 0 5.120911 -0.528762 1.253789 27 6 0 4.036914 -0.265192 -0.881427 28 6 0 6.332962 -0.185249 0.687712 29 6 0 5.244272 0.078944 -1.459202 30 6 0 6.401005 0.121099 -0.675645 31 6 0 7.651007 0.474560 -1.265573 32 1 0 -1.516388 -1.984693 1.025797 33 1 0 -0.338485 1.115635 1.144973 34 1 0 -1.705154 0.377038 1.998763 35 1 0 -0.101715 -2.047943 -1.677113 36 1 0 -1.756339 -2.607387 -1.386026 37 1 0 -0.393892 -3.444563 -0.632629 38 1 0 -1.026912 1.258909 -1.301046 39 1 0 -2.679577 0.074296 -2.539760 40 1 0 -5.971739 -1.258607 0.891846 41 1 0 -5.067098 -0.258513 -3.176618 42 1 0 -3.653177 1.968444 2.354922 43 1 0 3.073688 -1.158893 3.221043 44 1 0 -3.098399 4.356482 -1.001310 45 1 0 5.086000 -0.769050 2.306786 46 1 0 3.137162 -0.299385 -1.477073 47 1 0 7.227780 -0.154838 1.292072 48 1 0 5.298110 0.315724 -2.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433214 0.000000 3 F 8.723995 4.673609 0.000000 4 O 4.518788 4.240059 6.279768 0.000000 5 N 4.941323 3.369833 6.040031 2.975057 0.000000 6 N 2.557686 5.337365 8.666664 3.075639 4.858609 7 N 5.852434 4.488346 6.283943 2.841163 1.350209 8 N 7.008646 4.511759 5.880963 4.799552 2.183552 9 N 9.328495 12.824233 15.686495 9.475091 11.222184 10 C 3.786711 2.865878 5.650504 1.406438 2.456078 11 C 2.829573 3.119147 6.344876 2.384923 3.809204 12 C 3.543481 2.883924 6.361706 2.398263 1.445150 13 C 4.970085 2.361552 4.124103 2.411429 2.822603 14 C 3.953958 4.140887 6.358565 2.807247 4.993359 15 C 1.743253 4.157516 7.805703 2.977190 4.290684 16 C 5.210096 1.351977 3.580566 3.719844 3.282683 17 C 6.197012 3.606251 3.605020 2.741929 3.624578 18 C 2.533466 6.251602 9.921526 4.310650 5.664633 19 C 6.520839 2.334082 2.340041 4.850406 4.315353 20 C 7.351511 4.101258 2.349994 4.127277 4.583701 21 C 5.785914 3.399612 5.781329 4.212767 1.338851 22 C 1.710314 5.996335 10.105880 5.029336 5.791555 23 C 7.462234 3.583554 1.340241 4.976932 4.847002 24 C 3.971401 7.625917 11.066798 5.110367 6.665814 25 C 6.972146 4.997097 6.158019 4.057199 2.084002 26 C 4.692404 8.701887 12.365290 6.453855 7.744038 27 C 4.963117 8.060403 11.000221 4.866636 6.835577 28 C 6.063437 9.974954 13.459828 7.382146 8.796407 29 C 6.277303 9.418643 12.211792 6.037177 8.005212 30 C 6.748425 10.301288 13.394098 7.206559 8.916930 31 C 8.171213 11.689625 14.646612 8.435400 10.171840 32 H 2.788339 2.392015 6.060868 3.296009 4.032905 33 H 3.236954 3.871999 7.397233 2.524729 2.072533 34 H 3.184779 2.297422 6.429502 3.339599 2.055336 35 H 4.386810 4.974385 6.910282 2.510411 5.181385 36 H 4.820574 3.960204 5.425640 3.092665 5.112037 37 H 3.909280 4.667659 7.042410 3.831233 5.900343 38 H 5.131655 4.526914 6.302680 0.971617 2.522140 39 H 6.390548 4.478958 4.486534 2.329439 3.892353 40 H 6.938818 2.573560 2.603302 5.817674 4.983165 41 H 8.298876 5.180625 2.589062 4.749566 5.408241 42 H 5.648146 2.991214 5.848916 4.864060 2.123802 43 H 2.442511 6.799783 11.062910 6.058619 6.586894 44 H 7.925396 5.990362 6.567053 4.655750 3.121593 45 H 4.421396 8.664694 12.603454 6.928695 7.922075 46 H 4.892377 7.452062 10.082075 3.978024 6.233777 47 H 6.760361 10.823765 14.448675 8.406019 9.670105 48 H 7.097889 9.901011 12.328167 6.218665 8.362831 6 7 8 9 10 6 N 0.000000 7 N 5.203800 0.000000 8 N 7.028309 2.251474 0.000000 9 N 7.589593 10.926817 13.013843 0.000000 10 C 3.206096 2.955338 4.402131 10.344116 0.000000 11 C 2.479820 4.452491 5.824992 10.010211 1.553474 12 C 3.578090 2.420385 3.594069 10.432075 1.543459 13 C 4.636104 3.281032 4.147608 11.760333 1.526414 14 C 2.980879 5.377098 6.881558 10.012349 2.539390 15 C 1.295250 4.924596 6.456270 8.845385 2.526139 16 C 5.505271 4.074031 4.245945 12.876994 2.557934 17 C 5.434157 3.598472 4.518176 12.113660 2.540574 18 C 1.375802 6.064748 7.816563 6.845035 4.389783 19 C 6.826834 4.960177 4.706067 14.159886 3.846167 20 C 6.768962 4.565555 4.954157 13.457599 3.829723 21 C 6.083131 2.197310 1.321098 12.483363 3.520942 22 C 2.309351 6.452715 7.902722 7.752282 4.739313 23 C 7.345174 5.140447 5.021828 14.397405 4.310267 24 C 2.448491 6.838433 8.750621 5.378762 5.505822 25 C 6.509397 1.320302 1.352107 12.076986 4.057790 26 C 3.734538 7.966480 9.785295 4.820126 6.773415 27 C 2.820541 6.748850 8.843771 4.820531 5.594496 28 C 4.865289 8.865827 10.773139 3.501901 7.877800 29 C 4.201997 7.785359 9.922469 3.501771 6.886075 30 C 5.056044 8.788233 10.839908 2.586258 7.930745 31 C 6.448513 9.941618 12.018875 1.159564 9.250516 32 H 3.318626 4.916872 5.905753 10.905074 2.132805 33 H 3.017725 2.715338 4.195977 9.464538 2.150609 34 H 3.977698 3.295403 3.911149 11.033892 2.194111 35 H 2.728164 5.317414 7.084770 9.207965 2.809675 36 H 4.013518 5.452075 6.766129 10.960058 2.750835 37 H 3.219311 6.383885 7.831325 10.051221 3.485422 38 H 3.790139 2.022815 4.123855 9.716800 1.926995 39 H 5.191746 3.547337 4.891426 11.395053 2.708223 40 H 7.568689 5.763535 5.188101 15.010884 4.704375 41 H 7.498638 5.172787 5.593161 13.846056 4.699422 42 H 6.386640 3.221639 2.148616 13.040513 3.915992 43 H 3.348709 7.282055 8.626867 7.722496 5.747083 44 H 7.239474 2.096566 2.144264 12.324863 4.891366 45 H 4.094911 8.304153 9.957071 5.620060 7.044896 46 H 2.438925 6.065196 8.218006 5.637010 4.838761 47 H 5.828502 9.780554 11.619013 3.483741 8.844212 48 H 4.828546 7.984879 10.187161 3.483598 7.229704 11 12 13 14 15 11 C 0.000000 12 C 2.538245 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526014 3.890795 3.054122 0.000000 15 C 1.500157 2.876317 3.848206 2.482240 0.000000 16 C 3.166310 3.065116 1.390047 3.838887 4.483944 17 C 3.538418 3.649108 1.392202 3.573121 4.871418 18 C 3.659999 4.400589 5.861052 4.259302 2.213811 19 C 4.436996 4.368957 2.443194 4.850105 5.816271 20 C 4.712478 4.803964 2.431737 4.633076 6.126288 21 C 4.793362 2.523259 3.432505 5.994628 5.376830 22 C 3.901941 4.473715 6.137193 4.769676 2.429280 23 C 5.049910 5.066318 2.783869 5.155940 6.497103 24 C 4.919851 5.544088 6.993902 5.290016 3.574048 25 C 5.581995 3.464064 3.998561 6.491796 6.157112 26 C 6.148117 6.641787 8.275841 6.582015 4.716049 27 C 5.193725 5.855234 7.017817 5.293315 4.109094 28 C 7.334763 7.787126 9.377819 7.640512 5.960093 29 C 6.552097 7.125740 8.283752 6.557683 5.490804 30 C 7.512359 8.002990 9.385686 7.633869 6.287953 31 C 8.884062 9.332492 10.683510 8.931752 7.696382 32 H 1.090421 2.802108 2.632046 2.152618 2.108894 33 H 2.846901 1.088501 3.443972 4.169234 2.625392 34 H 2.715752 1.085483 2.893229 4.193729 3.015090 35 H 2.153200 4.161193 3.517130 1.086994 2.720383 36 H 2.163799 4.222206 2.678799 1.088687 3.432369 37 H 2.157625 4.687445 3.994406 1.088450 2.727161 38 H 3.217866 2.428052 2.676835 3.756180 3.736721 39 H 3.718269 3.897235 2.125169 3.560937 4.885752 40 H 5.153916 5.039830 3.415766 5.640857 6.465957 41 H 5.587644 5.716933 3.413994 5.323734 6.974781 42 H 4.944820 2.859114 3.758698 6.230705 5.516765 43 H 4.933395 5.329834 7.130560 5.814534 3.485202 44 H 6.436201 4.443715 4.780169 7.212334 7.011211 45 H 6.334669 6.773595 8.533670 6.910612 4.843378 46 H 4.539853 5.299624 6.186249 4.506763 3.702073 47 H 8.272129 8.666080 10.353241 8.623542 6.853535 48 H 7.012080 7.590230 8.540652 6.865010 6.119583 16 17 18 19 20 16 C 0.000000 17 C 2.366261 0.000000 18 C 6.618835 6.743629 0.000000 19 C 1.380354 2.780328 7.973148 0.000000 20 C 2.749431 1.388169 8.081367 2.420968 0.000000 21 C 3.411162 4.182615 6.836380 4.138719 4.804511 22 C 6.631680 7.218671 1.368579 7.985640 8.492407 23 C 2.357771 2.379789 8.595312 1.383268 1.382085 24 C 7.887924 7.715290 1.466497 9.231287 9.083594 25 C 4.525979 4.135881 7.347300 5.119842 4.766520 26 C 9.090039 9.062611 2.502871 10.450983 10.430112 27 C 8.091818 7.500359 2.474427 9.379217 8.864617 28 C 10.282298 10.051978 3.768525 11.633186 11.429401 29 C 9.407678 8.663060 3.750570 10.676527 10.014318 30 C 10.429403 9.877749 4.258808 11.740369 11.245556 31 C 11.772276 11.092379 5.685482 13.067195 12.448019 32 H 2.762453 3.830822 4.305363 3.980694 4.797047 33 H 4.117793 4.453482 3.630847 5.440109 5.704026 34 H 2.948107 4.200740 4.651087 4.234414 5.202674 35 H 4.557728 3.782354 4.045254 5.572972 4.940494 36 H 3.381280 2.936743 5.318500 4.156249 3.786754 37 H 4.560144 4.568789 4.300844 5.513685 5.517268 38 H 3.949241 2.842391 4.895657 4.994675 4.150943 39 H 3.343302 1.079623 6.517608 3.859908 2.142463 40 H 2.146503 3.859160 8.637870 1.078884 3.402931 41 H 3.828907 2.159416 8.837518 3.391499 1.079592 42 H 3.353789 4.695896 7.065607 4.018071 5.211041 43 H 7.544021 8.250311 2.210294 8.889656 9.512461 44 H 5.393492 4.648832 8.085262 5.858722 5.161060 45 H 9.206231 9.448681 2.733146 10.574153 10.794313 46 H 7.338278 6.552789 2.660259 8.577055 7.901386 47 H 11.206708 11.074497 4.640912 12.568337 12.452247 48 H 9.750277 8.750813 4.615145 10.960708 10.063822 21 22 23 24 25 21 C 0.000000 22 C 6.794279 0.000000 23 C 4.761895 8.801018 0.000000 24 C 7.896038 2.531840 9.738142 0.000000 25 C 2.087165 7.657249 5.202579 8.122356 0.000000 26 C 8.911687 3.017892 11.033337 1.399102 9.211002 27 C 8.141065 3.764939 9.692220 1.398719 8.031585 28 C 9.994947 4.397619 12.129764 2.417553 10.091814 29 C 9.312003 4.943834 10.918414 2.418302 9.023631 30 C 10.180632 5.202219 12.082144 2.792505 10.010094 31 C 11.435857 6.605447 13.347065 4.219199 11.123358 32 H 4.767485 4.221246 4.829437 5.677509 5.908419 33 H 3.238216 3.781018 6.088310 4.661801 3.880049 34 H 2.642289 4.406356 5.187406 5.937364 4.126718 35 H 6.316234 4.846578 5.701570 4.826401 6.494271 36 H 5.972797 5.788588 4.296748 6.344357 6.425098 37 H 6.864025 4.692623 5.909682 5.329613 7.510246 38 H 3.744525 5.590691 5.040215 5.599649 3.221553 39 H 4.668414 7.183067 3.362983 7.319034 4.213596 40 H 4.590387 8.502824 2.156421 9.959579 5.817927 41 H 5.635584 9.354056 2.137019 9.740886 5.274339 42 H 1.077116 6.822208 4.896455 8.238095 3.143573 43 H 7.510239 1.076282 9.768369 2.937910 8.441118 44 H 3.128041 8.504501 5.727619 8.732401 1.077062 45 H 9.000255 2.719332 11.276717 2.156617 9.517822 46 H 7.564778 4.027264 8.792169 2.139465 7.353302 47 H 10.825917 5.055491 13.115526 3.397027 10.980527 48 H 9.685753 5.882197 11.069637 3.398076 9.184980 26 27 28 29 30 26 C 0.000000 27 C 2.409080 0.000000 28 C 1.381128 2.782162 0.000000 29 C 2.782957 1.382016 2.421629 0.000000 30 C 2.404928 2.404266 1.399007 1.397773 0.000000 31 C 3.708805 3.708972 2.447022 2.446708 1.426694 32 H 6.798930 6.118280 8.060062 7.492686 8.367459 33 H 5.702708 5.015685 6.812458 6.246890 7.051558 34 H 6.926082 6.455951 8.163720 7.767941 8.539776 35 H 6.178504 4.575977 7.104019 5.757665 6.927701 36 H 7.654141 6.269153 8.695052 7.498685 8.630848 37 H 6.517170 5.459151 7.590586 6.699792 7.673748 38 H 6.893379 5.304837 7.759413 6.383188 7.540536 39 H 8.694959 6.926512 9.576523 7.997188 9.270064 40 H 11.122525 10.212958 12.353115 11.537564 12.547726 41 H 11.112923 9.388875 12.037432 10.458859 11.743779 42 H 9.188751 8.637163 10.350891 9.863182 10.662251 43 H 2.908311 4.307757 4.241299 5.305504 5.281439 44 H 9.823855 8.502172 10.603334 9.386541 10.405921 45 H 1.080629 3.393989 2.125356 3.863523 3.378830 46 H 3.383117 1.079590 3.861665 2.140879 3.386999 47 H 2.140137 3.862371 1.080220 3.399775 2.152117 48 H 3.863302 2.141629 3.399929 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764192 0.000000 33 H 8.369809 3.318688 0.000000 34 H 9.909751 2.561263 1.772644 0.000000 35 H 8.163155 3.051396 4.245992 4.686535 0.000000 36 H 9.900054 2.502442 4.719869 4.512894 1.770731 37 H 8.971095 2.478224 4.894726 4.821645 1.768293 38 H 8.713366 4.021783 2.545087 3.482304 3.454372 39 H 10.416561 4.278510 4.488024 4.651810 3.448685 40 H 13.900991 4.516116 6.118387 4.701526 6.455988 41 H 12.881758 5.766067 6.551657 6.204124 5.486857 42 H 11.963455 4.686121 3.630212 2.540515 6.708319 43 H 6.614359 5.154594 4.596354 5.166274 5.904703 44 H 11.431924 6.842691 4.767258 5.174702 7.103061 45 H 4.570293 6.834490 5.858915 6.894068 6.664788 46 H 4.584596 5.546183 4.577939 5.998917 3.686162 47 H 2.667736 8.937547 7.673598 8.976615 8.131507 48 H 2.667345 8.015280 6.766381 8.330408 5.953312 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935421 4.792718 0.000000 39 H 3.061845 4.609108 2.380971 0.000000 40 H 4.977702 6.181813 5.966404 4.938713 0.000000 41 H 4.436727 6.201745 4.705682 2.493312 4.286136 42 H 6.207328 6.989209 4.557061 5.337940 4.234405 43 H 6.830255 5.665614 6.565819 8.234541 9.341031 44 H 7.102437 8.264780 3.738429 4.569393 6.585541 45 H 7.989615 6.769619 7.382193 9.192629 11.158644 46 H 5.411240 4.803495 4.449582 5.924812 9.460654 47 H 9.690284 8.521540 8.767148 10.625026 13.251634 48 H 7.718644 7.076042 6.508587 7.981388 11.877442 41 42 43 44 45 41 H 0.000000 42 H 6.128331 0.000000 43 H 10.392937 7.468676 0.000000 44 H 5.468630 4.156296 9.292055 0.000000 45 H 11.550488 9.158025 2.244381 10.207790 0.000000 46 H 8.378544 8.120094 4.776513 7.796517 4.282072 47 H 13.082200 11.137020 4.688874 11.499634 2.448290 48 H 10.402360 10.321973 6.323716 9.439863 4.943847 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473653 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900598 0.0620347 0.0603210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3974297358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3576140990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000003 0.000004 0.000020 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3307 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1612 988. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 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 0.000005470 -0.000012389 0.000003137 2 9 -0.000000690 -0.000002301 -0.000001248 3 9 0.000005202 0.000000341 0.000001959 4 8 -0.000002143 0.000000535 0.000006318 5 7 0.000010706 -0.000003681 -0.000000829 6 7 -0.000000356 -0.000002840 -0.000006306 7 7 0.000005377 -0.000001812 0.000004934 8 7 -0.000003638 0.000000991 0.000011555 9 7 0.000002398 0.000011509 -0.000003314 10 6 0.000000908 0.000007759 -0.000003753 11 6 0.000000679 -0.000004609 0.000001820 12 6 -0.000005129 0.000001520 -0.000003061 13 6 0.000000346 0.000000164 0.000003294 14 6 0.000001334 0.000001158 -0.000006167 15 6 -0.000002605 0.000005298 -0.000001387 16 6 -0.000005157 -0.000002902 0.000000041 17 6 -0.000002663 0.000001741 -0.000002992 18 6 -0.000000692 -0.000007665 -0.000001688 19 6 0.000009008 -0.000001144 0.000004684 20 6 0.000001252 0.000002448 0.000000696 21 6 -0.000012574 -0.000000172 -0.000000857 22 6 -0.000001308 0.000007662 -0.000003052 23 6 -0.000008681 -0.000000661 -0.000006651 24 6 0.000002219 0.000000335 0.000002107 25 6 -0.000003515 -0.000007729 0.000005893 26 6 -0.000000605 -0.000001599 0.000001940 27 6 0.000001281 0.000002912 -0.000005640 28 6 0.000004430 0.000001621 0.000002431 29 6 -0.000004013 0.000004412 -0.000003251 30 6 -0.000001199 0.000007754 -0.000003270 31 6 -0.000004079 -0.000008840 0.000007449 32 1 0.000002235 -0.000001576 -0.000005276 33 1 -0.000001178 -0.000000960 0.000001846 34 1 0.000002515 -0.000003493 -0.000000058 35 1 0.000001225 0.000001499 -0.000002895 36 1 0.000001710 0.000002127 -0.000001963 37 1 0.000000473 0.000001522 -0.000003577 38 1 0.000000234 0.000000053 0.000003987 39 1 -0.000000810 0.000002540 0.000000629 40 1 -0.000001583 -0.000003127 -0.000001734 41 1 0.000000323 0.000002708 -0.000000685 42 1 0.000002539 -0.000004378 0.000003125 43 1 0.000000426 -0.000003491 -0.000001098 44 1 -0.000000404 -0.000000354 0.000006440 45 1 0.000000578 -0.000001030 -0.000002973 46 1 0.000001301 0.000002962 -0.000000143 47 1 -0.000000497 0.000000298 -0.000000555 48 1 -0.000000651 0.000004886 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012574 RMS 0.000004043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009128 RMS 0.000002266 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= -9.83D-09 DEPred=-1.14D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.11D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00235 0.00418 0.00605 0.00718 Eigenvalues --- 0.00986 0.00997 0.01286 0.01366 0.01588 Eigenvalues --- 0.01775 0.01851 0.01906 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 0.02362 Eigenvalues --- 0.02406 0.02439 0.02537 0.02556 0.03294 Eigenvalues --- 0.03966 0.04258 0.04948 0.05094 0.05563 Eigenvalues --- 0.05672 0.05746 0.05799 0.05942 0.06213 Eigenvalues --- 0.07213 0.07382 0.08237 0.09261 0.12738 Eigenvalues --- 0.15329 0.15593 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16010 Eigenvalues --- 0.16026 0.16054 0.16083 0.16587 0.16980 Eigenvalues --- 0.18157 0.18957 0.19771 0.21971 0.22329 Eigenvalues --- 0.22750 0.22988 0.23317 0.23347 0.23993 Eigenvalues --- 0.24227 0.24604 0.24666 0.24943 0.24999 Eigenvalues --- 0.25064 0.25318 0.25728 0.25997 0.27494 Eigenvalues --- 0.28182 0.28763 0.29309 0.29757 0.30746 Eigenvalues --- 0.32055 0.32707 0.33417 0.34560 0.34937 Eigenvalues --- 0.34973 0.35035 0.35248 0.35320 0.35896 Eigenvalues --- 0.35934 0.35945 0.36025 0.36031 0.36052 Eigenvalues --- 0.36152 0.36211 0.36352 0.36508 0.36575 Eigenvalues --- 0.37463 0.40988 0.41518 0.42167 0.42895 Eigenvalues --- 0.43494 0.45097 0.46003 0.46319 0.46994 Eigenvalues --- 0.47070 0.47367 0.48005 0.48111 0.48322 Eigenvalues --- 0.48800 0.49411 0.50195 0.51041 0.52781 Eigenvalues --- 0.53408 0.53778 0.55613 0.57439 0.61556 Eigenvalues --- 0.65403 0.65784 1.28978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.83921103D-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: 1.15067 -0.03013 -0.12053 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020163 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29427 0.00001 -0.00001 0.00002 0.00000 3.29427 R2 3.23202 -0.00000 0.00001 -0.00000 0.00001 3.23203 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55486 R4 2.53269 -0.00001 -0.00000 -0.00001 -0.00001 2.53268 R5 2.65778 -0.00001 0.00000 -0.00001 -0.00001 2.65777 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00001 0.00000 -0.00001 -0.00000 2.55152 R8 2.73094 -0.00001 -0.00000 -0.00001 -0.00002 2.73092 R9 2.53006 0.00001 0.00000 0.00001 0.00001 2.53007 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00001 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49651 -0.00000 -0.00000 -0.00001 -0.00001 2.49651 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19126 0.00001 -0.00000 0.00000 0.00000 2.19126 R16 2.93564 0.00001 -0.00000 0.00002 0.00001 2.93565 R17 2.91672 -0.00001 0.00001 -0.00001 -0.00000 2.91671 R18 2.88450 0.00000 0.00001 0.00001 0.00001 2.88452 R19 2.88375 0.00000 0.00001 0.00000 0.00001 2.88376 R20 2.83489 -0.00000 0.00000 0.00000 0.00000 2.83489 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00001 0.00000 0.00001 2.62682 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 2.60849 -0.00000 -0.00000 -0.00001 -0.00001 2.60848 R30 2.62326 -0.00000 0.00001 -0.00000 0.00000 2.62326 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 0.00001 0.00000 0.00001 2.77129 R34 2.61400 0.00000 0.00001 0.00001 0.00001 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00001 0.00000 -0.00000 2.61176 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00001 0.00001 2.64321 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 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00001 2.04012 R47 2.64374 0.00000 0.00000 0.00000 0.00001 2.64375 R48 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00001 -0.00001 2.69605 A1 1.56028 -0.00000 0.00000 -0.00000 -0.00000 1.56028 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00001 1.86449 A3 2.09306 -0.00000 0.00000 -0.00001 -0.00001 2.09305 A4 1.91282 0.00000 0.00000 0.00000 0.00001 1.91282 A5 2.26841 -0.00000 -0.00001 -0.00000 -0.00001 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00001 -0.00001 1.79042 A8 1.79170 -0.00001 0.00001 -0.00001 -0.00000 1.79169 A9 1.87203 -0.00000 -0.00000 0.00000 0.00000 1.87203 A10 1.89702 -0.00000 0.00000 -0.00001 -0.00001 1.89701 A11 1.92942 0.00000 -0.00000 0.00001 0.00001 1.92942 A12 1.92142 0.00000 -0.00000 0.00001 0.00001 1.92143 A13 1.91212 0.00000 0.00001 -0.00001 0.00000 1.91212 A14 1.93092 -0.00000 -0.00000 -0.00001 -0.00001 1.93091 A15 1.93899 -0.00000 -0.00000 -0.00001 -0.00001 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00001 1.94822 A17 1.85396 -0.00000 0.00001 0.00000 0.00001 1.85397 A18 1.92367 -0.00000 0.00000 -0.00001 -0.00001 1.92366 A19 1.91277 0.00000 -0.00001 -0.00000 -0.00001 1.91276 A20 1.88398 0.00000 -0.00001 0.00001 0.00001 1.88399 A21 1.92842 -0.00001 0.00001 -0.00002 -0.00001 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88099 0.00000 -0.00000 0.00002 0.00002 1.88101 A24 1.89112 0.00000 0.00000 0.00001 0.00001 1.89114 A25 1.95424 0.00000 -0.00001 -0.00000 -0.00001 1.95422 A26 1.90680 -0.00000 0.00000 -0.00001 -0.00000 1.90680 A27 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00001 1.93001 A32 1.92169 -0.00000 0.00000 -0.00001 -0.00001 1.92169 A33 1.90158 0.00000 0.00000 0.00001 0.00001 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11705 0.00001 -0.00001 0.00002 0.00001 2.11706 A38 2.17926 -0.00001 0.00001 -0.00002 -0.00001 2.17925 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00001 -0.00000 -0.00001 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00001 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00001 2.05995 A44 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07562 0.00000 0.00000 0.00001 0.00001 2.07564 A47 2.20752 -0.00000 -0.00000 -0.00001 -0.00002 2.20750 A48 2.04397 0.00000 0.00000 0.00001 0.00001 2.04398 A49 2.11344 0.00000 0.00000 0.00001 0.00001 2.11345 A50 2.12577 -0.00000 -0.00001 -0.00001 -0.00002 2.12575 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09404 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92594 0.00000 -0.00000 0.00000 -0.00000 1.92594 A55 2.14139 -0.00000 0.00001 -0.00001 -0.00000 2.14138 A56 2.21584 0.00000 -0.00001 0.00001 0.00001 2.21584 A57 1.92422 0.00000 -0.00001 0.00001 -0.00000 1.92421 A58 2.10747 -0.00000 0.00001 -0.00000 0.00000 2.10747 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00001 2.06726 A61 2.08313 0.00000 0.00000 0.00001 0.00001 2.08314 A62 2.13279 -0.00000 0.00000 -0.00001 -0.00001 2.13279 A63 2.12405 -0.00000 -0.00000 -0.00001 -0.00001 2.12404 A64 2.08445 0.00000 0.00000 0.00000 0.00001 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00368 0.00001 -0.00000 0.00001 0.00001 2.00369 A67 2.12317 -0.00000 -0.00000 -0.00001 -0.00001 2.12316 A68 2.15632 -0.00000 0.00001 -0.00000 0.00001 2.15633 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00001 0.00001 2.09375 A82 2.09419 -0.00000 0.00000 -0.00001 -0.00000 2.09418 A83 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14176 0.00001 -0.00000 0.00008 0.00008 3.14184 A85 3.14215 -0.00001 0.00006 -0.00022 -0.00016 3.14199 D1 0.00556 0.00000 -0.00000 0.00011 0.00011 0.00568 D2 -3.13058 0.00000 -0.00000 0.00006 0.00006 -3.13052 D3 -0.00487 -0.00001 0.00001 -0.00012 -0.00011 -0.00498 D4 3.13793 -0.00000 0.00001 -0.00003 -0.00002 3.13791 D5 -2.88965 -0.00000 0.00000 0.00001 0.00001 -2.88964 D6 -0.81271 0.00000 0.00000 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0.00000 -0.00000 0.00001 0.00000 3.13968 D98 -0.00094 0.00000 -0.00000 0.00001 0.00001 -0.00094 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14056 -0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00001 0.00000 -3.13959 D102 0.00739 0.00000 -0.00002 0.00000 -0.00001 0.00738 D103 0.00230 0.00000 -0.00001 -0.00000 -0.00001 0.00229 D104 -3.13390 -0.00000 -0.00002 -0.00001 -0.00003 -3.13393 D105 3.14044 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00001 -0.00000 0.00001 -0.00144 D108 -3.14142 0.00000 0.00001 0.00001 0.00001 -3.14141 D109 -0.00170 -0.00000 0.00001 0.00000 0.00001 -0.00170 D110 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13457 0.00000 0.00002 0.00000 0.00002 3.13459 D112 -0.00412 0.00000 0.00001 0.00001 0.00002 -0.00411 D113 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00102 -0.00000 -0.00000 -0.00001 -0.00001 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00001 0.00024 D118 -3.13993 0.00000 -0.00000 0.00001 0.00000 -3.13993 D119 3.13894 0.00000 0.00001 0.00000 0.00001 3.13895 D120 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D121 0.00060 -0.00000 -0.00000 -0.00001 -0.00001 0.00059 D122 3.14077 -0.00000 0.00000 -0.00001 -0.00001 3.14077 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001250 0.000006 NO RMS Displacement 0.000202 0.000004 NO Predicted change in Energy=-4.520095D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746696 -1.564620 2.599650 2 9 0 -3.557482 -0.955239 1.729952 3 9 0 -6.923352 -0.957095 -1.512494 4 8 0 -0.782847 0.322970 -1.210422 5 7 0 -2.190427 1.985918 0.815458 6 7 0 1.565194 -1.041339 0.233639 7 7 0 -1.982724 2.729151 -0.292479 8 7 0 -3.806060 3.454799 0.811175 9 7 0 8.667048 0.761218 -1.745370 10 6 0 -1.503990 -0.181614 -0.113424 11 6 0 -0.863032 -1.543015 0.272662 12 6 0 -1.380878 0.813966 1.059574 13 6 0 -2.968630 -0.394111 -0.487104 14 6 0 -0.774575 -2.470791 -0.935700 15 6 0 0.493436 -1.361017 0.886950 16 6 0 -3.929603 -0.773112 0.443021 17 6 0 -3.407294 -0.213363 -1.795971 18 6 0 2.658343 -0.932628 1.061911 19 6 0 -5.260564 -0.969006 0.133946 20 6 0 -4.734060 -0.399435 -2.159407 21 6 0 -3.286025 2.421764 1.449683 22 6 0 2.399009 -1.179915 2.382745 23 6 0 -5.637213 -0.774457 -1.182768 24 6 0 3.955757 -0.572924 0.480568 25 6 0 -2.976660 3.597044 -0.247153 26 6 0 5.120912 -0.528553 1.253828 27 6 0 4.037060 -0.265551 -0.881541 28 6 0 6.332985 -0.185102 0.687762 29 6 0 5.244439 0.078523 -1.459303 30 6 0 6.401110 0.120926 -0.675665 31 6 0 7.651135 0.474318 -1.265580 32 1 0 -1.516351 -1.984686 1.025734 33 1 0 -0.338540 1.115722 1.145067 34 1 0 -1.705165 0.377002 1.998812 35 1 0 -0.101609 -2.047781 -1.677140 36 1 0 -1.756267 -2.607187 -1.386159 37 1 0 -0.393882 -3.444451 -0.632748 38 1 0 -1.026928 1.259066 -1.300912 39 1 0 -2.679571 0.074484 -2.539709 40 1 0 -5.971741 -1.258668 0.891784 41 1 0 -5.067078 -0.258339 -3.176615 42 1 0 -3.653343 1.968224 2.354976 43 1 0 3.073712 -1.158692 3.221022 44 1 0 -3.098736 4.356342 -1.001226 45 1 0 5.085931 -0.768574 2.306882 46 1 0 3.137355 -0.299932 -1.477241 47 1 0 7.227756 -0.154488 1.292183 48 1 0 5.298345 0.315063 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433245 0.000000 3 F 8.724016 4.673601 0.000000 4 O 4.518755 4.240073 6.279778 0.000000 5 N 4.941290 3.369799 6.039972 2.975041 0.000000 6 N 2.557688 5.337432 8.666689 3.075703 4.858754 7 N 5.852402 4.488299 6.283841 2.841133 1.350208 8 N 7.008623 4.511583 5.880625 4.799481 2.183552 9 N 9.328489 12.824322 15.686536 9.475165 11.222411 10 C 3.786695 2.865897 5.650510 1.406434 2.456057 11 C 2.829587 3.119172 6.344885 2.384925 3.809196 12 C 3.543455 2.883938 6.361699 2.398250 1.445141 13 C 4.970089 2.361557 4.124101 2.411439 2.822553 14 C 3.954000 4.140914 6.358572 2.807248 4.993340 15 C 1.743254 4.157552 7.805718 2.977193 4.290711 16 C 5.210116 1.351976 3.580562 3.719857 3.282634 17 C 6.197016 3.606254 3.605019 2.741941 3.624522 18 C 2.533466 6.251661 9.921545 4.310663 5.664735 19 C 6.520861 2.334077 2.340036 4.850410 4.315296 20 C 7.351529 4.101265 2.349996 4.127290 4.583645 21 C 5.785889 3.399470 5.781119 4.212718 1.338856 22 C 1.710316 5.996365 10.105887 5.029287 5.791529 23 C 7.462261 3.583560 1.340235 4.976945 4.846949 24 C 3.971402 7.626000 11.066838 5.110425 6.665988 25 C 6.972119 4.996957 6.157730 4.057125 2.083994 26 C 4.692380 8.701912 12.365293 6.453835 7.744056 27 C 4.963140 8.060560 11.000317 4.866829 6.835972 28 C 6.063415 9.974999 13.459851 7.382162 8.796488 29 C 6.277317 9.418802 12.211899 6.037374 8.005619 30 C 6.748418 10.301392 13.394167 7.206666 8.917183 31 C 8.171202 11.689736 14.646692 8.435520 10.172118 32 H 2.788377 2.392049 6.060876 3.296012 4.032901 33 H 3.236940 3.872022 7.397226 2.524717 2.072527 34 H 3.184733 2.297440 6.429507 3.339577 2.055338 35 H 4.386798 4.974433 6.910347 2.510453 5.181403 36 H 4.820627 3.960234 5.425637 3.092612 5.111969 37 H 3.909358 4.667643 7.042364 3.831248 5.900321 38 H 5.131600 4.526918 6.302695 0.971617 2.522116 39 H 6.390539 4.478959 4.486536 2.329444 3.892299 40 H 6.938862 2.573566 2.603279 5.817685 4.983121 41 H 8.298890 5.180632 2.589075 4.749576 5.408184 42 H 5.648114 2.991067 5.848742 4.864018 2.123806 43 H 2.442516 6.799810 11.062916 6.058553 6.586841 44 H 7.925367 5.990215 6.566711 4.655663 3.121582 45 H 4.421353 8.664656 12.603414 6.928597 7.921929 46 H 4.892415 7.452272 10.082209 3.978340 6.234328 47 H 6.760331 10.823779 14.448677 8.405996 9.670097 48 H 7.097914 9.901216 12.328318 6.218942 8.363367 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028455 2.251481 0.000000 9 N 7.589600 10.927090 13.014212 0.000000 10 C 3.206161 2.955301 4.402035 10.344186 0.000000 11 C 2.479815 4.452471 5.824908 10.010214 1.553480 12 C 3.578221 2.420372 3.594051 10.432225 1.543458 13 C 4.636155 3.280954 4.147400 11.760401 1.526421 14 C 2.980806 5.377058 6.881430 10.012277 2.539392 15 C 1.295251 4.924621 6.456275 8.845391 2.526153 16 C 5.505323 4.073960 4.245707 12.877066 2.557948 17 C 5.434197 3.598372 4.517923 12.113716 2.540578 18 C 1.375801 6.064858 7.816706 6.845033 4.389812 19 C 6.826870 4.960085 4.705770 14.159940 3.846171 20 C 6.768997 4.565449 4.953853 13.457647 3.829732 21 C 6.083270 2.197318 1.321094 12.483659 3.520871 22 C 2.309352 6.452690 7.902739 7.752268 4.739289 23 C 7.345210 5.140348 5.021507 14.397455 4.310278 24 C 2.448505 6.838629 8.750865 5.378755 5.505886 25 C 6.509547 1.320303 1.352108 12.077355 4.057696 26 C 3.734550 7.966514 9.785390 4.820144 6.773408 27 C 2.820566 6.749299 8.844253 4.820503 5.594665 28 C 4.865306 8.865933 10.773316 3.501929 7.877822 29 C 4.202022 7.785833 9.922995 3.501737 6.886244 30 C 5.056063 8.788535 10.840282 2.586256 7.930841 31 C 6.448530 9.941953 12.019296 1.159565 9.250622 32 H 3.318620 4.916854 5.905658 10.905073 2.132816 33 H 3.017917 2.715333 4.196005 9.464720 2.150617 34 H 3.977786 3.295399 3.911147 11.034008 2.194098 35 H 2.728046 5.317421 7.084706 9.207849 2.809708 36 H 4.013444 5.451965 6.765914 10.959959 2.750800 37 H 3.219247 6.383852 7.831189 10.051171 3.485418 38 H 3.790225 2.022779 4.123800 9.716922 1.926986 39 H 5.191778 3.547238 4.891209 11.395102 2.708217 40 H 7.568737 5.763457 5.187816 15.010952 4.704390 41 H 7.498664 5.172677 5.592855 13.846090 4.699428 42 H 6.386758 3.221645 2.148616 13.040772 3.915932 43 H 3.348709 7.282002 8.626872 7.722468 5.747048 44 H 7.239620 2.096558 2.144268 12.325273 4.891263 45 H 4.094914 8.304013 9.956983 5.620090 7.044817 46 H 2.438951 6.065824 8.218629 5.636971 4.839016 47 H 5.828518 9.780566 11.619097 3.483792 8.844198 48 H 4.828577 7.985510 10.187840 3.483539 7.229933 11 12 13 14 15 11 C 0.000000 12 C 2.538258 0.000000 13 C 2.516102 2.524405 0.000000 14 C 1.526019 3.890803 3.054131 0.000000 15 C 1.500159 2.876352 3.848224 2.482237 0.000000 16 C 3.166327 3.065119 1.390052 3.838904 4.483968 17 C 3.538430 3.649096 1.392202 3.573130 4.871433 18 C 3.659996 4.400671 5.861081 4.259263 2.213810 19 C 4.437006 4.368952 2.443189 4.850114 5.816288 20 C 4.712494 4.803958 2.431742 4.633088 6.126308 21 C 4.793302 2.523249 3.432352 5.994541 5.376841 22 C 3.901948 4.473689 6.137187 4.769704 2.429282 23 C 5.049927 5.066318 2.783873 5.155952 6.497125 24 C 4.919860 5.544220 6.993961 5.289967 3.574060 25 C 5.581920 3.464041 3.998369 6.491679 6.157120 26 C 6.148122 6.641789 8.275844 6.582027 4.716050 27 C 5.193746 5.855539 7.017962 5.293189 4.109122 28 C 7.334773 7.787173 9.377848 7.640511 5.960100 29 C 6.552121 7.126040 8.283903 6.557567 5.490830 30 C 7.512375 8.003168 9.385779 7.633811 6.287968 31 C 8.884079 9.332682 10.683613 8.931689 7.696395 32 H 1.090420 2.802134 2.632057 2.152615 2.108901 33 H 2.846940 1.088501 3.443973 4.169268 2.625461 34 H 2.715740 1.085481 2.893223 4.193720 3.015094 35 H 2.153203 4.161217 3.517189 1.086993 2.720346 36 H 2.163798 4.222182 2.678774 1.088686 3.432365 37 H 2.157622 4.687455 3.994385 1.088449 2.727181 38 H 3.217865 2.428021 2.676842 3.756180 3.736720 39 H 3.718273 3.897214 2.125164 3.560939 4.885758 40 H 5.153937 5.039840 3.415767 5.640875 6.465988 41 H 5.587657 5.716923 3.413999 5.323742 6.974796 42 H 4.944761 2.859104 3.758574 6.230627 5.516767 43 H 4.933405 5.329785 7.130546 5.814573 3.485205 44 H 6.436115 4.443688 4.779964 7.212195 7.011212 45 H 6.334664 6.773465 8.533612 6.910673 4.843367 46 H 4.539881 5.300059 6.186460 4.506561 3.702109 47 H 8.272139 8.666059 10.353239 8.623574 6.853539 48 H 7.012114 7.590623 8.540859 6.864858 6.119618 16 17 18 19 20 16 C 0.000000 17 C 2.366264 0.000000 18 C 6.618875 6.743648 0.000000 19 C 1.380348 2.780321 7.973176 0.000000 20 C 2.749440 1.388171 8.081387 2.420968 0.000000 21 C 3.410982 4.182448 6.836507 4.138513 4.804321 22 C 6.631692 7.218659 1.368578 7.985652 8.492407 23 C 2.357779 2.379787 8.595339 1.383274 1.382082 24 C 7.887989 7.715337 1.466502 9.231338 9.083638 25 C 4.525782 4.135635 7.347438 5.119596 4.766236 26 C 9.090051 9.062610 2.502869 10.450989 10.430116 27 C 8.091959 7.500487 2.474441 9.379333 8.864729 28 C 10.282333 10.052003 3.768524 11.633211 11.429428 29 C 9.407825 8.663200 3.750579 10.676650 10.014442 30 C 10.429496 9.877835 4.258809 11.740446 11.245634 31 C 11.772378 11.092478 5.685480 13.067281 12.448110 32 H 2.762472 3.830831 4.305369 3.980707 4.797062 33 H 4.117802 4.453473 3.630973 5.440108 5.704021 34 H 2.948113 4.200732 4.651142 4.234422 5.202677 35 H 4.557785 3.782429 4.045158 5.573025 4.940571 36 H 3.381289 2.936703 5.318457 4.156255 3.786732 37 H 4.560116 4.568771 4.300837 5.513642 5.517243 38 H 3.949249 2.842406 4.895679 4.994677 4.150960 39 H 3.343303 1.079622 6.517613 3.859900 2.142465 40 H 2.146504 3.859154 8.637916 1.078885 3.402925 41 H 3.828917 2.159418 8.837528 3.391503 1.079592 42 H 3.353628 4.695766 7.065716 4.017892 5.210894 43 H 7.544030 8.250291 2.210293 8.889667 9.512455 44 H 5.393282 4.648552 8.085401 5.858451 5.160725 45 H 9.206185 9.448625 2.733139 10.574109 10.794268 46 H 7.338474 6.552978 2.660273 8.577216 7.901546 47 H 11.206713 11.074495 4.640912 12.568337 12.452250 48 H 9.750472 8.751010 4.615157 10.960875 10.063997 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761692 8.801031 0.000000 24 C 7.896248 2.531833 9.738191 0.000000 25 C 2.087161 7.657253 5.202301 8.122599 0.000000 26 C 8.911751 3.017860 11.033346 1.399102 9.211089 27 C 8.141489 3.764948 9.692331 1.398724 8.032083 28 C 9.995080 4.397589 12.129793 2.417551 10.091987 29 C 9.312454 4.943832 10.918535 2.418302 9.024177 30 C 10.180940 5.202199 12.082222 2.792500 10.010474 31 C 11.436199 6.605421 13.347153 4.219190 11.123787 32 H 4.767419 4.221277 4.829456 5.677520 5.908338 33 H 3.238240 3.781002 6.088311 4.661981 3.880066 34 H 2.642293 4.406319 5.187418 5.937462 4.126709 35 H 6.316198 4.846539 5.701638 4.826295 6.494215 36 H 5.972647 5.788615 4.296744 6.344298 6.424887 37 H 6.863927 4.692714 5.909646 5.329587 7.510132 38 H 3.744484 5.590617 5.040229 5.599732 3.221491 39 H 4.668271 7.183039 3.362981 7.319070 4.213371 40 H 4.590196 8.502860 2.156416 9.959646 5.817699 41 H 5.635400 9.354050 2.137021 9.740919 5.274047 42 H 1.077115 6.822208 4.896292 8.238279 3.143570 43 H 7.510230 1.076282 9.768378 2.937893 8.441106 44 H 3.128038 8.504505 5.727297 8.732654 1.077062 45 H 9.000149 2.719284 11.276680 2.156617 9.517725 46 H 7.565337 4.027284 8.792323 2.139467 7.353960 47 H 10.825962 5.055455 13.115532 3.397026 10.980604 48 H 9.686334 5.882203 11.069802 3.398079 9.185693 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381127 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399010 1.397775 0.000000 31 C 3.708800 3.708966 2.447018 2.446705 1.426691 32 H 6.798941 6.118292 8.060074 7.492698 8.367469 33 H 5.702726 5.016068 6.812527 6.247254 7.051778 34 H 6.926064 6.456195 8.163741 7.768182 8.539912 35 H 6.178458 4.575795 7.103966 5.757504 6.927596 36 H 7.654139 6.269014 8.695036 7.498552 8.630771 37 H 6.517252 5.458988 7.590642 6.699642 7.673700 38 H 6.893345 5.305120 7.759431 6.383479 7.540692 39 H 8.694948 6.926636 9.576541 7.997327 9.270145 40 H 11.122548 10.213083 12.353155 11.537694 12.547813 41 H 11.112919 9.388970 12.037451 10.458969 11.743847 42 H 9.188796 8.637540 10.350998 9.863581 10.662520 43 H 2.908256 4.307756 4.241243 5.305487 5.281398 44 H 9.823954 8.502694 10.603526 9.387127 10.406335 45 H 1.080628 3.393995 2.125354 3.863528 3.378830 46 H 3.383120 1.079588 3.861668 2.140877 3.386996 47 H 2.140138 3.862376 1.080220 3.399781 2.152120 48 H 3.863308 2.141629 3.399937 1.080358 2.150851 31 32 33 34 35 31 C 0.000000 32 H 9.764200 0.000000 33 H 8.370037 3.318736 0.000000 34 H 9.909898 2.561270 1.772640 0.000000 35 H 8.163051 3.051393 4.246027 4.686533 0.000000 36 H 9.899971 2.502458 4.719864 4.512874 1.770734 37 H 8.971038 2.478188 4.894780 4.821626 1.768294 38 H 8.713544 4.021783 2.545042 3.482272 3.454417 39 H 10.416658 4.278510 4.488004 4.651791 3.448758 40 H 13.901086 4.516143 6.118401 4.701553 6.456045 41 H 12.881839 5.766080 6.551645 6.204125 5.486932 42 H 11.963753 4.686056 3.630228 2.540519 6.708284 43 H 6.614311 5.154632 4.596304 5.166219 5.904670 44 H 11.432397 6.842598 4.767271 5.174690 7.102987 45 H 4.570288 6.834500 5.858777 6.893928 6.664785 46 H 4.584591 5.546193 4.578474 5.999266 3.685895 47 H 2.667732 8.937562 7.673586 8.976574 8.131483 48 H 2.667343 8.015296 6.766844 8.330729 5.953120 36 37 38 39 40 36 H 0.000000 37 H 1.767692 0.000000 38 H 3.935367 4.792730 0.000000 39 H 3.061785 4.609098 2.380984 0.000000 40 H 4.977725 6.181776 5.966412 4.938706 0.000000 41 H 4.436698 6.201720 4.705699 2.493313 4.286133 42 H 6.207204 6.989109 4.557025 5.337830 4.234234 43 H 6.830297 5.665726 6.565720 8.234502 9.341069 44 H 7.102192 8.264647 3.738358 4.569129 6.585285 45 H 7.989664 6.769792 7.382041 9.192563 11.158620 46 H 5.411031 4.803207 4.450036 5.925003 9.460818 47 H 9.690300 8.521653 8.767102 10.625016 13.251651 48 H 7.718469 7.075820 6.509003 7.981591 11.877612 41 42 43 44 45 41 H 0.000000 42 H 6.128191 0.000000 43 H 10.392924 7.468662 0.000000 44 H 5.468270 4.156295 9.292045 0.000000 45 H 11.550440 9.157908 2.244297 10.207699 0.000000 46 H 8.378683 8.120591 4.776525 7.797199 4.282074 47 H 13.082197 11.137044 4.688809 11.499728 2.448291 48 H 10.402519 10.322489 6.323707 9.440633 4.943852 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473654 4.291321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900724 0.0620330 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3980689099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3582530083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000001 -0.000013 0.000004 Rot= 1.000000 -0.000002 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2226 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2882 1145. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 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 0.000003941 -0.000002363 0.000003616 2 9 0.000000560 -0.000002661 -0.000000167 3 9 0.000001752 0.000000095 -0.000000006 4 8 -0.000001305 -0.000001535 0.000003911 5 7 0.000005650 -0.000002487 0.000003979 6 7 -0.000001574 0.000001403 -0.000005603 7 7 -0.000001490 -0.000002423 0.000005934 8 7 -0.000005352 0.000000194 0.000007108 9 7 0.000002870 0.000004842 -0.000000824 10 6 0.000000190 0.000004733 -0.000001307 11 6 0.000001592 -0.000005212 -0.000001661 12 6 -0.000002093 -0.000002861 -0.000001111 13 6 0.000001598 -0.000000988 0.000003841 14 6 0.000000805 0.000002968 -0.000003105 15 6 -0.000001409 -0.000002062 -0.000004079 16 6 -0.000000599 -0.000001830 -0.000003352 17 6 -0.000002067 0.000001577 -0.000002059 18 6 0.000002808 -0.000001416 -0.000001091 19 6 0.000001935 -0.000001750 0.000000446 20 6 0.000001765 0.000002517 -0.000000311 21 6 -0.000005565 -0.000000099 -0.000001003 22 6 -0.000001947 -0.000001796 -0.000004188 23 6 -0.000003181 -0.000000741 0.000000221 24 6 -0.000001728 0.000001488 -0.000000659 25 6 0.000000728 -0.000001569 0.000005431 26 6 -0.000001014 -0.000001350 0.000001046 27 6 0.000000764 0.000001861 0.000001463 28 6 0.000003843 0.000001786 -0.000001204 29 6 -0.000001572 0.000004002 -0.000004033 30 6 0.000000196 0.000001885 0.000001655 31 6 -0.000004836 0.000004148 0.000001899 32 1 0.000001218 -0.000000697 -0.000003782 33 1 -0.000000498 -0.000001710 0.000001350 34 1 0.000001513 -0.000002411 0.000002035 35 1 0.000001031 0.000001586 -0.000003351 36 1 0.000001248 0.000001636 -0.000002701 37 1 0.000000992 0.000000695 -0.000004110 38 1 -0.000000108 0.000000967 0.000002558 39 1 -0.000000659 0.000002735 0.000000069 40 1 -0.000000255 -0.000002975 -0.000001414 41 1 0.000000449 0.000002679 -0.000000108 42 1 0.000001815 -0.000004926 0.000002705 43 1 -0.000000125 -0.000004443 -0.000001073 44 1 -0.000001554 0.000000266 0.000006749 45 1 0.000000829 -0.000001366 -0.000002522 46 1 -0.000000070 0.000002888 -0.000001212 47 1 -0.000000548 0.000000116 -0.000000661 48 1 -0.000000544 0.000004603 0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007108 RMS 0.000002596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004629 RMS 0.000001073 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.80D-09 DEPred=-4.52D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.62D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00253 0.00401 0.00617 0.00711 Eigenvalues --- 0.00853 0.00994 0.01319 0.01369 0.01589 Eigenvalues --- 0.01780 0.01856 0.01915 0.02109 0.02118 Eigenvalues --- 0.02180 0.02187 0.02193 0.02223 0.02225 Eigenvalues --- 0.02231 0.02240 0.02256 0.02259 0.02285 Eigenvalues --- 0.02295 0.02315 0.02321 0.02333 0.02398 Eigenvalues --- 0.02406 0.02467 0.02530 0.02554 0.03293 Eigenvalues --- 0.03963 0.04586 0.04938 0.05160 0.05568 Eigenvalues --- 0.05670 0.05746 0.05968 0.06122 0.06226 Eigenvalues --- 0.07326 0.07892 0.08237 0.09316 0.12806 Eigenvalues --- 0.15383 0.15678 0.15847 0.15974 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16018 0.16036 0.16090 0.16615 0.17010 Eigenvalues --- 0.18067 0.19062 0.19843 0.22044 0.22358 Eigenvalues --- 0.22774 0.22957 0.23093 0.23483 0.23916 Eigenvalues --- 0.24180 0.24464 0.24632 0.24958 0.25012 Eigenvalues --- 0.25067 0.25240 0.25725 0.26203 0.27437 Eigenvalues --- 0.28130 0.28614 0.29334 0.29730 0.30947 Eigenvalues --- 0.31798 0.32750 0.33798 0.34557 0.34938 Eigenvalues --- 0.34974 0.35007 0.35255 0.35298 0.35855 Eigenvalues --- 0.35934 0.35949 0.35972 0.36027 0.36060 Eigenvalues --- 0.36146 0.36347 0.36376 0.36498 0.36583 Eigenvalues --- 0.38049 0.41382 0.41397 0.42193 0.42915 Eigenvalues --- 0.43486 0.45178 0.46062 0.46176 0.46983 Eigenvalues --- 0.47281 0.47321 0.47961 0.48054 0.48267 Eigenvalues --- 0.48632 0.49422 0.50496 0.51297 0.52885 Eigenvalues --- 0.53434 0.53824 0.55588 0.57412 0.61342 Eigenvalues --- 0.64950 0.65894 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.54515904D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20808 -0.20808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29427 0.00000 0.00000 0.00001 0.00001 3.29429 R2 3.23203 -0.00000 0.00000 -0.00001 -0.00000 3.23203 R3 2.55486 0.00000 -0.00000 0.00000 0.00000 2.55486 R4 2.53268 -0.00000 -0.00000 -0.00000 -0.00001 2.53267 R5 2.65777 -0.00000 -0.00000 -0.00001 -0.00001 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00001 2.73092 R9 2.53007 0.00000 0.00000 0.00001 0.00001 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49651 0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93565 0.00000 0.00000 0.00001 0.00001 2.93566 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 2.83489 -0.00000 0.00000 -0.00001 -0.00001 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62682 -0.00000 0.00000 -0.00000 0.00000 2.62682 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 2.05732 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 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.77129 -0.00000 0.00000 -0.00000 -0.00000 2.77129 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 2.04013 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 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 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 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04012 0.00000 -0.00000 0.00000 -0.00000 2.04012 R47 2.64375 -0.00000 0.00000 0.00000 0.00000 2.64375 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 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0.00001 -2.94953 D43 1.25146 -0.00000 0.00001 0.00001 0.00002 1.25148 D44 -0.85268 -0.00000 0.00001 0.00001 0.00002 -0.85266 D45 -0.83357 0.00000 0.00001 0.00001 0.00001 -0.83355 D46 -2.91575 0.00000 0.00001 0.00002 0.00002 -2.91573 D47 1.26329 0.00000 0.00001 0.00002 0.00003 1.26332 D48 -3.03999 -0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18377 0.00000 -0.00000 0.00001 0.00001 1.18378 D51 -1.95815 0.00000 -0.00000 0.00001 0.00001 -1.95814 D52 -0.93770 -0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20357 -0.00000 -0.00000 0.00000 -0.00000 2.20357 D54 1.12642 -0.00000 0.00001 0.00001 0.00003 1.12644 D55 -0.97297 -0.00000 0.00001 0.00000 0.00002 -0.97296 D56 -3.06703 -0.00000 0.00001 0.00001 0.00002 -3.06701 D57 -1.04240 0.00000 0.00001 0.00003 0.00005 -1.04235 D58 3.14140 0.00000 0.00001 0.00003 0.00004 3.14144 D59 1.04734 0.00000 0.00001 0.00003 0.00005 1.04739 D60 -3.11338 0.00000 0.00001 0.00002 0.00003 -3.11335 D61 1.07041 -0.00000 0.00001 0.00001 0.00002 1.07044 D62 -1.02365 -0.00000 0.00001 0.00002 0.00003 -1.02362 D63 1.84491 -0.00000 -0.00001 -0.00005 -0.00006 1.84485 D64 -1.29067 -0.00000 -0.00003 -0.00004 -0.00006 -1.29073 D65 -2.27480 -0.00000 -0.00002 -0.00006 -0.00008 -2.27488 D66 0.87281 -0.00000 -0.00003 -0.00005 -0.00008 0.87273 D67 -0.18629 -0.00000 -0.00002 -0.00005 -0.00007 -0.18636 D68 2.96132 0.00000 -0.00003 -0.00004 -0.00007 2.96125 D69 0.00558 0.00000 0.00000 0.00002 0.00002 0.00560 D70 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D71 -3.13570 0.00000 0.00000 0.00002 0.00002 -3.13569 D72 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00256 D73 -3.14050 -0.00000 -0.00000 -0.00001 -0.00001 -3.14051 D74 0.00757 -0.00000 -0.00000 -0.00001 -0.00001 0.00756 D75 0.00078 -0.00000 -0.00000 -0.00001 -0.00001 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00001 -0.00001 -3.13433 D77 3.13578 -0.00000 -0.00000 -0.00001 -0.00001 3.13577 D78 -0.00298 -0.00000 -0.00000 -0.00001 -0.00001 -0.00299 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D82 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 D83 3.13587 -0.00000 -0.00000 0.00000 0.00000 3.13587 D84 -0.00564 0.00000 0.00000 0.00001 0.00001 -0.00563 D85 0.00360 -0.00000 0.00002 -0.00002 0.00000 0.00360 D86 -3.13943 -0.00000 -0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13989 -0.00000 0.00001 -0.00002 -0.00001 -3.13990 D88 0.00026 -0.00000 -0.00001 -0.00001 -0.00002 0.00024 D89 -3.07022 0.00000 -0.00004 0.00009 0.00005 -3.07017 D90 0.07109 -0.00000 -0.00004 0.00008 0.00004 0.07113 D91 0.07335 0.00000 -0.00003 0.00009 0.00006 0.07341 D92 -3.06853 -0.00000 -0.00003 0.00008 0.00005 -3.06848 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00068 -0.00000 -0.00000 -0.00000 -0.00001 -0.00069 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13806 -0.00000 -0.00000 -0.00001 -0.00001 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00094 0.00000 0.00000 0.00000 0.00001 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 0.00000 0.00000 0.00738 D103 0.00229 0.00000 -0.00000 0.00001 0.00001 0.00230 D104 -3.13393 0.00000 -0.00001 0.00002 0.00001 -3.13392 D105 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00144 -0.00000 0.00000 -0.00001 -0.00001 -0.00145 D108 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00001 -0.00000 -0.00170 D110 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00059 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D124 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-9.102218D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746729 -1.564455 2.599722 2 9 0 -3.557552 -0.955243 1.729943 3 9 0 -6.923278 -0.957149 -1.512648 4 8 0 -0.782819 0.323045 -1.210308 5 7 0 -2.190515 1.985922 0.815538 6 7 0 1.565202 -1.041308 0.233663 7 7 0 -1.982780 2.729184 -0.292371 8 7 0 -3.806260 3.454693 0.811144 9 7 0 8.667069 0.761012 -1.745497 10 6 0 -1.503988 -0.181567 -0.113348 11 6 0 -0.863012 -1.542969 0.272724 12 6 0 -1.380936 0.813997 1.059668 13 6 0 -2.968612 -0.394085 -0.487083 14 6 0 -0.774518 -2.470721 -0.935656 15 6 0 0.493451 -1.360946 0.887006 16 6 0 -3.929618 -0.773120 0.442995 17 6 0 -3.407229 -0.213322 -1.795966 18 6 0 2.658363 -0.932578 1.061917 19 6 0 -5.260559 -0.969040 0.133860 20 6 0 -4.733974 -0.399418 -2.159463 21 6 0 -3.286211 2.421675 1.449667 22 6 0 2.399042 -1.179793 2.382766 23 6 0 -5.637160 -0.774482 -1.182869 24 6 0 3.955777 -0.572922 0.480547 25 6 0 -2.976775 3.597014 -0.247109 26 6 0 5.120949 -0.528596 1.253785 27 6 0 4.037062 -0.265564 -0.881567 28 6 0 6.333024 -0.185191 0.687694 29 6 0 5.244440 0.078462 -1.459358 30 6 0 6.401127 0.120828 -0.675738 31 6 0 7.651153 0.474165 -1.265678 32 1 0 -1.516328 -1.984662 1.025782 33 1 0 -0.338612 1.115790 1.145190 34 1 0 -1.705222 0.377011 1.998895 35 1 0 -0.101526 -2.047704 -1.677070 36 1 0 -1.756196 -2.607109 -1.386143 37 1 0 -0.393834 -3.444385 -0.632706 38 1 0 -1.026909 1.259138 -1.300785 39 1 0 -2.679483 0.074559 -2.539669 40 1 0 -5.971768 -1.258728 0.891658 41 1 0 -5.066947 -0.258316 -3.176685 42 1 0 -3.653561 1.968085 2.354921 43 1 0 3.073758 -1.158552 3.221033 44 1 0 -3.098834 4.356320 -1.001176 45 1 0 5.085982 -0.768615 2.306838 46 1 0 3.137345 -0.299920 -1.477250 47 1 0 7.227809 -0.154611 1.292094 48 1 0 5.298334 0.314990 -2.512127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724071 4.673598 0.000000 4 O 4.518684 4.240076 6.279773 0.000000 5 N 4.941244 3.369774 6.039964 2.975034 0.000000 6 N 2.557698 5.337496 8.666659 3.075664 4.858818 7 N 5.852329 4.488281 6.283840 2.841130 1.350205 8 N 7.008607 4.511495 5.880490 4.799446 2.183561 9 N 9.328479 12.824413 15.686466 9.475158 11.222586 10 C 3.786669 2.865907 5.650511 1.406428 2.456045 11 C 2.829603 3.119207 6.344884 2.384916 3.809197 12 C 3.543411 2.883945 6.361708 2.398243 1.445138 13 C 4.970101 2.361558 4.124100 2.411436 2.822532 14 C 3.954037 4.140938 6.358544 2.807246 4.993335 15 C 1.743262 4.157614 7.805719 2.977149 4.290723 16 C 5.210173 1.351976 3.580559 3.719857 3.282618 17 C 6.197016 3.606256 3.605017 2.741936 3.624503 18 C 2.533468 6.251749 9.921534 4.310607 5.664801 19 C 6.520929 2.334076 2.340034 4.850405 4.315281 20 C 7.351548 4.101267 2.349997 4.127284 4.583630 21 C 5.785885 3.399376 5.781005 4.212681 1.338860 22 C 1.710314 5.996467 10.105913 5.029209 5.791545 23 C 7.462312 3.583562 1.340232 4.976942 4.846939 24 C 3.971401 7.626091 11.066810 5.110385 6.666094 25 C 6.972065 4.996907 6.157668 4.057101 2.083996 26 C 4.692372 8.702018 12.365282 6.453799 7.744183 27 C 4.963143 8.060633 11.000255 4.866805 6.836087 28 C 6.063408 9.975107 13.459828 7.382136 8.796636 29 C 6.277317 9.418877 12.211826 6.037358 8.005755 30 C 6.748410 10.301481 13.394112 7.206645 8.917332 31 C 8.171191 11.689825 14.646627 8.435507 10.172281 32 H 2.788421 2.392100 6.060900 3.296005 4.032898 33 H 3.236873 3.872040 7.397230 2.524705 2.072522 34 H 3.184706 2.297468 6.429543 3.339570 2.055343 35 H 4.386800 4.974467 6.910329 2.510473 5.181419 36 H 4.820673 3.960245 5.425598 3.092602 5.111944 37 H 3.909426 4.667659 7.042321 3.831248 5.900314 38 H 5.131514 4.526915 6.302697 0.971616 2.522107 39 H 6.390512 4.478961 4.486535 2.329438 3.892276 40 H 6.938960 2.573571 2.603268 5.817685 4.983113 41 H 8.298898 5.180635 2.589084 4.749565 5.408170 42 H 5.648125 2.990930 5.848601 4.863967 2.123798 43 H 2.442509 6.799923 11.062958 6.058473 6.586858 44 H 7.925301 5.990170 6.566653 4.655638 3.121583 45 H 4.421341 8.664774 12.603426 6.928554 7.922049 46 H 4.892422 7.452327 10.082130 3.978320 6.234424 47 H 6.760321 10.823896 14.448664 8.405970 9.670254 48 H 7.097917 9.901281 12.328223 6.218940 8.363506 6 7 8 9 10 6 N 0.000000 7 N 5.203988 0.000000 8 N 7.028521 2.251485 0.000000 9 N 7.589595 10.927239 13.014464 0.000000 10 C 3.206165 2.955294 4.401991 10.344214 0.000000 11 C 2.479801 4.452471 5.824880 10.010195 1.553485 12 C 3.578291 2.420364 3.594055 10.432361 1.543456 13 C 4.636145 3.280943 4.147304 11.760397 1.526423 14 C 2.980740 5.377055 6.881373 10.012168 2.539398 15 C 1.295252 4.924613 6.456287 8.845384 2.526144 16 C 5.505342 4.073950 4.245604 12.877095 2.557955 17 C 5.434153 3.598360 4.517807 12.113651 2.540578 18 C 1.375802 6.064883 7.816801 6.845025 4.389810 19 C 6.826873 4.960077 4.705647 14.159940 3.846174 20 C 6.768950 4.565442 4.953719 13.457560 3.829733 21 C 6.083348 2.197314 1.321093 12.483900 3.520824 22 C 2.309354 6.452660 7.902799 7.752254 4.739271 23 C 7.345187 5.140346 5.021375 14.397405 4.310282 24 C 2.448507 6.838696 8.751010 5.378748 5.505897 25 C 6.509587 1.320304 1.352110 12.077548 4.057668 26 C 3.734550 7.966598 9.785580 4.820140 6.773424 27 C 2.820570 6.749383 8.844393 4.820498 5.594681 28 C 4.865307 8.866042 10.773536 3.501926 7.877845 29 C 4.202023 7.785942 9.923169 3.501734 6.886264 30 C 5.056060 8.788651 10.840490 2.586255 7.930862 31 C 6.448526 9.942087 12.019527 1.159566 9.250646 32 H 3.318613 4.916853 5.905627 10.905058 2.132820 33 H 3.018023 2.715310 4.196026 9.464894 2.150618 34 H 3.977857 3.295399 3.911168 11.034145 2.194101 35 H 2.727950 5.317440 7.084675 9.207705 2.809731 36 H 4.013376 5.451945 6.765817 10.959828 2.750795 37 H 3.219192 6.383849 7.831132 10.051052 3.485420 38 H 3.790201 2.022776 4.123772 9.716949 1.926978 39 H 5.191712 3.547221 4.891102 11.395006 2.708214 40 H 7.568761 5.763453 5.187701 15.010979 4.704399 41 H 7.498596 5.172669 5.592722 13.845957 4.699425 42 H 6.386835 3.221635 2.148620 13.041026 3.915868 43 H 3.348712 7.281969 8.626948 7.722452 5.747030 44 H 7.239644 2.096557 2.144269 12.325450 4.891236 45 H 4.094913 8.304088 9.957177 5.620086 7.044830 46 H 2.438957 6.065896 8.218729 5.636966 4.839030 47 H 5.828519 9.780682 11.619339 3.483791 8.844222 48 H 4.828579 7.985629 10.188007 3.483538 7.229958 11 12 13 14 15 11 C 0.000000 12 C 2.538270 0.000000 13 C 2.516107 2.524404 0.000000 14 C 1.526020 3.890814 3.054126 0.000000 15 C 1.500156 2.876372 3.848224 2.482225 0.000000 16 C 3.166343 3.065128 1.390052 3.838904 4.483996 17 C 3.538429 3.649095 1.392205 3.573115 4.871415 18 C 3.659985 4.400735 5.861078 4.259208 2.213807 19 C 4.437015 4.368961 2.443187 4.850101 5.816309 20 C 4.712493 4.803962 2.431745 4.633065 6.126294 21 C 4.793275 2.523251 3.432254 5.994489 5.376862 22 C 3.901945 4.473704 6.137189 4.769686 2.429278 23 C 5.049931 5.066328 2.783876 5.155932 6.497131 24 C 4.919849 5.544315 6.993958 5.289892 3.574058 25 C 5.581903 3.464036 3.998315 6.491643 6.157114 26 C 6.148108 6.641893 8.275851 6.581947 4.716044 27 C 5.193735 5.855643 7.017950 5.293103 4.109124 28 C 7.334760 7.787292 9.377856 7.640423 5.960096 29 C 6.552108 7.126157 8.283891 6.557472 5.490831 30 C 7.512358 8.003288 9.385773 7.633712 6.287962 31 C 8.884060 9.332810 10.683608 8.931584 7.696388 32 H 1.090417 2.802138 2.632076 2.152620 2.108907 33 H 2.846962 1.088500 3.443972 4.169292 2.625492 34 H 2.715752 1.085480 2.893239 4.193731 3.015121 35 H 2.153210 4.161244 3.517202 1.086993 2.720316 36 H 2.163796 4.222178 2.678757 1.088684 3.432352 37 H 2.157618 4.687464 3.994374 1.088449 2.727181 38 H 3.217856 2.428008 2.676840 3.756177 3.736679 39 H 3.718268 3.897207 2.125166 3.560927 4.885723 40 H 5.153956 5.039857 3.415769 5.640870 6.466028 41 H 5.587649 5.716923 3.414000 5.323710 6.974769 42 H 4.944715 2.859095 3.758456 6.230552 5.516786 43 H 4.933403 5.329798 7.130553 5.814557 3.485202 44 H 6.436095 4.443681 4.779915 7.212158 7.011196 45 H 6.334649 6.773560 8.533625 6.910599 4.843358 46 H 4.539872 5.300153 6.186438 4.506480 3.702116 47 H 8.272124 8.666182 10.353252 8.623483 6.853533 48 H 7.012103 7.590742 8.540842 6.864762 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366265 0.000000 18 C 6.618911 6.743607 0.000000 19 C 1.380346 2.780318 7.973202 0.000000 20 C 2.749441 1.388170 8.081349 2.420969 0.000000 21 C 3.410876 4.182342 6.836616 4.138399 4.804207 22 C 6.631745 7.218633 1.368578 7.985706 8.492394 23 C 2.357781 2.379786 8.595334 1.383277 1.382084 24 C 7.888025 7.715288 1.466501 9.231357 9.083586 25 C 4.525729 4.135566 7.347485 5.119536 4.766164 26 C 9.090101 9.062571 2.502867 10.451026 10.430075 27 C 8.091976 7.500422 2.474440 9.379325 8.864650 28 C 10.282381 10.051959 3.768523 11.633243 11.429377 29 C 9.407841 8.663130 3.750576 10.676639 10.014353 30 C 10.429525 9.877774 4.258802 11.740451 11.245558 31 C 11.772405 11.092414 5.685470 13.067282 12.448027 32 H 2.762506 3.830850 4.305373 3.980739 4.797085 33 H 4.117813 4.453465 3.631061 5.440117 5.704016 34 H 2.948146 4.200749 4.651218 4.234458 5.202704 35 H 4.557798 3.782428 4.045064 5.573025 4.940559 36 H 3.381276 2.936679 5.318401 4.156230 3.786699 37 H 4.560104 4.568752 4.300794 5.513617 5.517212 38 H 3.949248 2.842405 4.895632 4.994675 4.150960 39 H 3.343304 1.079622 6.517542 3.859898 2.142463 40 H 2.146507 3.859152 8.637970 1.078886 3.402923 41 H 3.828919 2.159415 8.837465 3.391507 1.079593 42 H 3.353487 4.695645 7.065840 4.017743 5.210761 43 H 7.544093 8.250269 2.210293 8.889736 9.512450 44 H 5.393235 4.648486 8.085426 5.858397 5.160655 45 H 9.206246 9.448596 2.733138 10.574163 10.794243 46 H 7.338475 6.552902 2.660272 8.577190 7.901454 47 H 11.206770 11.074457 4.640910 12.568379 12.452206 48 H 9.750478 8.750933 4.615156 10.960849 10.063893 21 22 23 24 25 21 C 0.000000 22 C 6.794362 0.000000 23 C 4.761578 8.801056 0.000000 24 C 7.896403 2.531828 9.738173 0.000000 25 C 2.087156 7.657254 5.202237 8.122691 0.000000 26 C 8.911947 3.017852 11.033343 1.399102 9.211214 27 C 8.141636 3.764943 9.692284 1.398725 8.032183 28 C 9.995300 4.397581 12.129781 2.417551 10.092140 29 C 9.312630 4.943826 10.918479 2.418302 9.024308 30 C 10.181147 5.202187 12.082182 2.792494 10.010626 31 C 11.436425 6.605406 13.347106 4.219182 11.123961 32 H 4.767386 4.221297 4.829485 5.677519 5.908321 33 H 3.238268 3.781011 6.088317 4.662110 3.880061 34 H 2.642314 4.406357 5.187455 5.937563 4.126718 35 H 6.316173 4.846481 5.701629 4.826179 6.494203 36 H 5.972557 5.788602 4.296711 6.344217 6.424823 37 H 6.863874 4.692718 5.909613 5.329517 7.510097 38 H 3.744452 5.590535 5.040232 5.599709 3.221471 39 H 4.668176 7.182979 3.362980 7.318990 4.213300 40 H 4.590093 8.502947 2.156413 9.959693 5.817645 41 H 5.635290 9.354016 2.137025 9.740834 5.273974 42 H 1.077114 6.822310 4.896151 8.238447 3.143566 43 H 7.510324 1.076282 9.768416 2.937887 8.441112 44 H 3.128033 8.504484 5.727237 8.732723 1.077061 45 H 9.000350 2.719278 11.276695 2.156617 9.517846 46 H 7.565447 4.027281 8.792259 2.139469 7.354033 47 H 10.826203 5.055447 13.115529 3.397026 10.980772 48 H 9.686503 5.882197 11.069729 3.398080 9.185827 26 27 28 29 30 26 C 0.000000 27 C 2.409092 0.000000 28 C 1.381128 2.782172 0.000000 29 C 2.782968 1.382012 2.421644 0.000000 30 C 2.404926 2.404260 1.399011 1.397777 0.000000 31 C 3.708794 3.708961 2.447013 2.446704 1.426689 32 H 6.798938 6.118286 8.060070 7.492689 8.367458 33 H 5.702859 5.016215 6.812678 6.247414 7.051936 34 H 6.926177 6.456299 8.163867 7.768298 8.540035 35 H 6.178337 4.575671 7.103837 5.757372 6.927460 36 H 7.654055 6.268913 8.694939 7.498437 8.630657 37 H 6.517170 5.458908 7.590549 6.699548 7.673597 38 H 6.893328 5.305117 7.759430 6.383491 7.540700 39 H 8.694873 6.926541 9.576462 7.997227 9.270052 40 H 11.122617 10.213099 12.353218 11.537707 12.547846 41 H 11.112845 9.388855 12.037363 10.458839 11.743730 42 H 9.189011 8.637692 10.351238 9.863763 10.662739 43 H 2.908246 4.307750 4.241232 5.305480 5.281384 44 H 9.824056 8.502772 10.603657 9.387237 10.406467 45 H 1.080626 3.393998 2.125354 3.863532 3.378828 46 H 3.383124 1.079588 3.861672 2.140874 3.386993 47 H 2.140138 3.862380 1.080220 3.399789 2.152123 48 H 3.863314 2.141629 3.399944 1.080358 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370203 3.318747 0.000000 34 H 9.910027 2.561275 1.772634 0.000000 35 H 8.162910 3.051400 4.246063 4.686555 0.000000 36 H 9.899847 2.502471 4.719870 4.512877 1.770735 37 H 8.970926 2.478177 4.894810 4.821631 1.768293 38 H 8.713562 4.021777 2.545014 3.482262 3.454436 39 H 10.416562 4.278523 4.487987 4.651798 3.448759 40 H 13.901115 4.516184 6.118420 4.701599 6.456050 41 H 12.881713 5.766098 6.551635 6.204149 5.486907 42 H 11.963991 4.685999 3.630254 2.540530 6.708238 43 H 6.614293 5.154656 4.596305 5.166259 5.904611 44 H 11.432554 6.842582 4.767258 5.174696 7.102971 45 H 4.570282 6.834499 5.858892 6.894036 6.664670 46 H 4.584586 5.546187 4.578613 5.999356 3.685779 47 H 2.667729 8.937558 7.673735 8.976705 8.131352 48 H 2.667345 8.015286 6.767008 8.330844 5.952993 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935355 4.792729 0.000000 39 H 3.061769 4.609086 2.380979 0.000000 40 H 4.977707 6.181758 5.966414 4.938704 0.000000 41 H 4.436659 6.201681 4.705696 2.493307 4.286133 42 H 6.207090 6.989032 4.556983 5.337722 4.234093 43 H 6.830289 5.665733 6.565633 8.234442 9.341176 44 H 7.102128 8.264611 3.738338 4.569058 6.585236 45 H 7.989591 6.769715 7.382016 9.192498 11.158709 46 H 5.410930 4.803139 4.450035 5.924901 9.460813 47 H 9.690204 8.521556 8.767102 10.624940 13.251726 48 H 7.718348 7.075726 6.509029 7.981486 11.877606 41 42 43 44 45 41 H 0.000000 42 H 6.128065 0.000000 43 H 10.392896 7.468790 0.000000 44 H 5.468196 4.156293 9.292026 0.000000 45 H 11.550384 9.158135 2.244291 10.207797 0.000000 46 H 8.378557 8.120701 4.776520 7.797252 4.282076 47 H 13.082116 11.137308 4.688799 11.499875 2.448291 48 H 10.402372 10.322659 6.323700 9.440749 4.943856 46 47 48 46 H 0.000000 47 H 4.941890 0.000000 48 H 2.473653 4.291328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900754 0.0620323 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4000634056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3602473510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000004 0.000002 -0.000004 Rot= 1.000000 0.000005 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3194 504. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 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 0.000002478 -0.000003467 -0.000000790 2 9 0.000001400 -0.000003205 -0.000000337 3 9 -0.000000415 -0.000000097 -0.000000926 4 8 -0.000000391 0.000000244 0.000001421 5 7 -0.000001367 -0.000000181 0.000003852 6 7 -0.000000489 -0.000000532 -0.000001997 7 7 -0.000000165 0.000001242 0.000005061 8 7 -0.000002713 -0.000002250 0.000005840 9 7 0.000000381 0.000004455 0.000000617 10 6 -0.000000816 -0.000000001 -0.000000557 11 6 0.000000965 -0.000001779 -0.000003061 12 6 -0.000000929 -0.000003910 -0.000000174 13 6 0.000000938 -0.000000801 0.000001640 14 6 0.000000408 0.000002684 -0.000001980 15 6 -0.000000825 -0.000001360 -0.000002674 16 6 0.000001339 -0.000001289 -0.000002743 17 6 -0.000000550 0.000001362 -0.000000264 18 6 0.000003174 -0.000000022 -0.000000769 19 6 -0.000001285 -0.000001974 -0.000001610 20 6 0.000000355 0.000001944 -0.000000270 21 6 -0.000001238 -0.000001379 0.000002647 22 6 -0.000000771 -0.000002097 -0.000002830 23 6 0.000000674 -0.000000307 0.000001812 24 6 -0.000001410 0.000000499 -0.000001523 25 6 0.000000634 -0.000002472 0.000004335 26 6 -0.000000685 -0.000000372 -0.000000925 27 6 0.000000041 0.000001743 0.000002295 28 6 0.000001358 0.000001466 -0.000002470 29 6 0.000000416 0.000003812 -0.000001508 30 6 -0.000000066 0.000001875 0.000001558 31 6 -0.000001080 0.000004854 -0.000000715 32 1 0.000000375 -0.000001525 -0.000002620 33 1 -0.000000307 -0.000001641 0.000001079 34 1 0.000000185 -0.000002319 0.000002044 35 1 0.000000453 0.000002009 -0.000002521 36 1 0.000000298 0.000001267 -0.000003400 37 1 0.000001098 0.000000431 -0.000004322 38 1 0.000000093 0.000001981 0.000001624 39 1 -0.000000584 0.000002447 0.000000135 40 1 0.000000561 -0.000002883 -0.000001140 41 1 0.000000077 0.000002744 0.000000335 42 1 0.000000173 -0.000004411 0.000003309 43 1 0.000000129 -0.000003606 -0.000001399 44 1 -0.000001690 0.000000442 0.000006565 45 1 0.000000508 -0.000001584 -0.000001434 46 1 -0.000000305 0.000002897 -0.000000952 47 1 -0.000000153 0.000000321 -0.000000804 48 1 -0.000000279 0.000004743 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001959 RMS 0.000000548 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= -1.04D-09 DEPred=-9.10D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.44D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00254 0.00366 0.00586 0.00621 Eigenvalues --- 0.00784 0.00995 0.01352 0.01378 0.01593 Eigenvalues --- 0.01780 0.01851 0.01916 0.02110 0.02118 Eigenvalues --- 0.02180 0.02184 0.02190 0.02223 0.02225 Eigenvalues --- 0.02229 0.02240 0.02256 0.02259 0.02284 Eigenvalues --- 0.02293 0.02315 0.02321 0.02332 0.02401 Eigenvalues --- 0.02416 0.02489 0.02538 0.02815 0.03279 Eigenvalues --- 0.04007 0.04664 0.04932 0.05166 0.05574 Eigenvalues --- 0.05669 0.05746 0.05985 0.06189 0.06257 Eigenvalues --- 0.07343 0.07907 0.08268 0.09239 0.12878 Eigenvalues --- 0.15235 0.15472 0.15869 0.15975 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16050 0.16078 0.16673 0.17038 Eigenvalues --- 0.17916 0.19254 0.19886 0.21942 0.22335 Eigenvalues --- 0.22600 0.22793 0.23400 0.23639 0.23963 Eigenvalues --- 0.24413 0.24529 0.24750 0.24956 0.25061 Eigenvalues --- 0.25072 0.25519 0.25915 0.26620 0.27349 Eigenvalues --- 0.28059 0.29261 0.29340 0.29792 0.30471 Eigenvalues --- 0.32074 0.32947 0.33491 0.34530 0.34945 Eigenvalues --- 0.34974 0.35056 0.35226 0.35327 0.35879 Eigenvalues --- 0.35933 0.35939 0.35963 0.36028 0.36061 Eigenvalues --- 0.36151 0.36315 0.36364 0.36499 0.36596 Eigenvalues --- 0.38337 0.41285 0.41748 0.42194 0.42906 Eigenvalues --- 0.43488 0.45182 0.45513 0.46186 0.47112 Eigenvalues --- 0.47299 0.47401 0.48006 0.48119 0.48324 Eigenvalues --- 0.48743 0.49601 0.50560 0.52418 0.52920 Eigenvalues --- 0.53715 0.55549 0.55925 0.57458 0.61858 Eigenvalues --- 0.64897 0.65966 1.28593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.67331610D-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= 9.01140995D-04 Quartic linear search produced a step of 0.18642. Iteration 1 RMS(Cart)= 0.00007735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00001 3.29429 R2 3.23203 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55486 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93566 0.00000 0.00000 0.00000 0.00000 2.93567 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 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62682 -0.00000 0.00000 -0.00000 -0.00000 2.62682 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.77129 -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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 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 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 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 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64375 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 2.69605 0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86449 0.00000 -0.00000 0.00000 0.00000 1.86449 A3 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79169 -0.00000 -0.00000 -0.00000 -0.00001 1.79168 A9 1.87202 -0.00000 -0.00000 -0.00001 -0.00001 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00001 0.00001 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00001 -0.00001 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88400 0.00000 0.00000 0.00001 0.00001 1.88401 A21 1.92840 0.00000 -0.00000 0.00001 0.00001 1.92840 A22 1.90168 -0.00000 -0.00000 -0.00001 -0.00001 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A25 1.95423 0.00000 0.00000 0.00001 0.00001 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00001 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00001 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00001 0.00001 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00001 2.17923 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20749 0.00000 -0.00000 -0.00000 -0.00000 2.20749 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14137 -0.00000 -0.00000 -0.00001 -0.00001 2.14136 A56 2.21585 0.00000 0.00000 0.00000 0.00001 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00001 -0.00001 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06725 0.00000 -0.00000 0.00000 -0.00000 2.06725 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00001 0.00001 2.00370 A67 2.12315 0.00000 -0.00000 -0.00000 -0.00000 2.12315 A68 2.15633 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 -0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14184 -0.00000 0.00000 -0.00001 -0.00001 3.14183 A85 3.14200 0.00000 0.00000 0.00002 0.00002 3.14202 D1 0.00566 0.00000 -0.00000 0.00002 0.00002 0.00568 D2 -3.13054 0.00000 -0.00000 0.00002 0.00001 -3.13052 D3 -0.00497 -0.00000 0.00000 -0.00002 -0.00002 -0.00499 D4 3.13793 -0.00000 0.00000 0.00000 0.00001 3.13794 D5 -2.88964 -0.00000 0.00000 0.00001 0.00001 -2.88963 D6 -0.81268 0.00000 0.00000 0.00001 0.00001 -0.81266 D7 1.30975 0.00000 0.00000 0.00002 0.00002 1.30977 D8 3.02682 -0.00000 -0.00001 -0.00005 -0.00006 3.02676 D9 0.01447 -0.00000 0.00000 -0.00003 -0.00002 0.01445 D10 -1.01134 -0.00000 -0.00000 -0.00005 -0.00005 -1.01139 D11 1.06444 -0.00000 -0.00001 -0.00005 -0.00005 1.06439 D12 3.13158 -0.00000 -0.00001 -0.00006 -0.00006 3.13152 D13 1.97114 -0.00000 -0.00002 -0.00008 -0.00009 1.97105 D14 -2.23626 -0.00000 -0.00002 -0.00008 -0.00010 -2.23636 D15 -0.16912 -0.00000 -0.00002 -0.00009 -0.00011 -0.16922 D16 -0.02084 0.00000 -0.00001 0.00003 0.00002 -0.02081 D17 3.12722 0.00000 -0.00000 0.00002 0.00002 3.12724 D18 -3.01615 0.00000 0.00001 0.00006 0.00006 -3.01608 D19 0.13191 0.00000 0.00001 0.00004 0.00006 0.13196 D20 -0.00462 -0.00000 0.00000 -0.00002 -0.00001 -0.00464 D21 3.13135 -0.00000 0.00000 -0.00001 -0.00001 3.13134 D22 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 -0.00000 0.00000 0.00000 -3.13919 D24 -0.00385 0.00000 -0.00000 0.00002 0.00002 -0.00383 D25 3.13248 0.00000 -0.00000 0.00001 0.00000 3.13248 D26 0.01706 -0.00000 0.00000 -0.00001 -0.00001 0.01705 D27 -3.13134 0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00001 0.00001 3.13888 D30 -0.92530 -0.00000 -0.00000 -0.00001 -0.00001 -0.92531 D31 1.22950 -0.00000 -0.00001 -0.00001 -0.00002 1.22948 D32 -3.00429 0.00000 -0.00000 -0.00001 -0.00001 -3.00430 D33 -2.98645 -0.00000 -0.00000 -0.00001 -0.00001 -2.98647 D34 -0.83165 -0.00000 -0.00001 -0.00001 -0.00002 -0.83168 D35 1.21774 -0.00000 -0.00000 -0.00001 -0.00001 1.21773 D36 1.16956 0.00000 -0.00000 -0.00001 -0.00001 1.16955 D37 -2.95882 -0.00000 -0.00001 -0.00001 -0.00002 -2.95884 D38 -0.90943 0.00000 -0.00001 -0.00001 -0.00001 -0.90944 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79420 0.00000 0.00000 0.00000 0.00001 -0.79419 D41 -2.89834 0.00000 0.00000 0.00001 0.00001 -2.89833 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25148 0.00000 0.00000 0.00000 0.00000 1.25148 D44 -0.85266 0.00000 0.00000 0.00000 0.00001 -0.85265 D45 -0.83355 -0.00000 0.00000 -0.00001 -0.00001 -0.83356 D46 -2.91573 -0.00000 0.00000 -0.00001 -0.00000 -2.91573 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00002 -0.00002 -3.04002 D49 0.10127 -0.00000 -0.00000 -0.00002 -0.00002 0.10126 D50 1.18378 0.00000 0.00000 -0.00002 -0.00002 1.18376 D51 -1.95814 0.00000 0.00000 -0.00001 -0.00001 -1.95815 D52 -0.93770 -0.00000 -0.00000 -0.00002 -0.00002 -0.93772 D53 2.20357 0.00000 -0.00000 -0.00001 -0.00001 2.20356 D54 1.12644 0.00000 0.00000 0.00002 0.00002 1.12646 D55 -0.97296 0.00000 0.00000 0.00002 0.00002 -0.97294 D56 -3.06701 0.00000 0.00000 0.00002 0.00002 -3.06699 D57 -1.04235 0.00000 0.00001 0.00002 0.00003 -1.04232 D58 3.14144 -0.00000 0.00001 0.00002 0.00002 3.14147 D59 1.04739 -0.00000 0.00001 0.00002 0.00003 1.04741 D60 -3.11335 -0.00000 0.00001 0.00001 0.00002 -3.11333 D61 1.07044 -0.00000 0.00000 0.00001 0.00002 1.07045 D62 -1.02362 -0.00000 0.00001 0.00001 0.00002 -1.02360 D63 1.84485 -0.00000 -0.00001 -0.00003 -0.00004 1.84481 D64 -1.29073 0.00000 -0.00001 -0.00003 -0.00004 -1.29078 D65 -2.27488 -0.00000 -0.00002 -0.00003 -0.00004 -2.27492 D66 0.87273 -0.00000 -0.00002 -0.00003 -0.00005 0.87268 D67 -0.18636 -0.00000 -0.00001 -0.00003 -0.00004 -0.18640 D68 2.96125 -0.00000 -0.00001 -0.00003 -0.00005 2.96120 D69 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D70 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D71 -3.13569 -0.00000 0.00000 0.00001 0.00001 -3.13568 D72 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14051 -0.00000 -0.00000 -0.00000 -0.00001 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00001 -0.00001 3.13576 D78 -0.00299 -0.00000 -0.00000 -0.00001 -0.00001 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00001 0.00001 0.00362 D86 -3.13944 -0.00000 -0.00000 -0.00001 -0.00001 -3.13945 D87 -3.13990 0.00000 -0.00000 0.00001 0.00001 -3.13989 D88 0.00024 -0.00000 -0.00000 -0.00001 -0.00002 0.00023 D89 -3.07017 0.00000 0.00001 -0.00006 -0.00005 -3.07022 D90 0.07113 -0.00000 0.00001 -0.00006 -0.00005 0.07107 D91 0.07341 -0.00000 0.00001 -0.00006 -0.00005 0.07336 D92 -3.06848 -0.00000 0.00001 -0.00006 -0.00005 -3.06853 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 -0.00001 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 -0.00000 0.00001 0.00000 3.13459 D112 -0.00411 -0.00000 -0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 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 -0.00143 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 0.000423 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.457880D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564387 2.599737 2 9 0 -3.557550 -0.955292 1.729924 3 9 0 -6.923248 -0.957199 -1.512697 4 8 0 -0.782804 0.323103 -1.210256 5 7 0 -2.190556 1.985937 0.815604 6 7 0 1.565209 -1.041308 0.233659 7 7 0 -1.982764 2.729257 -0.292255 8 7 0 -3.806384 3.454621 0.811133 9 7 0 8.667107 0.760873 -1.745539 10 6 0 -1.503990 -0.181531 -0.113320 11 6 0 -0.863007 -1.542938 0.272732 12 6 0 -1.380971 0.814013 1.059719 13 6 0 -2.968606 -0.394064 -0.487080 14 6 0 -0.774500 -2.470666 -0.935664 15 6 0 0.493455 -1.360915 0.887014 16 6 0 -3.929611 -0.773150 0.442976 17 6 0 -3.407216 -0.213271 -1.795962 18 6 0 2.658373 -0.932555 1.061910 19 6 0 -5.260544 -0.969095 0.133824 20 6 0 -4.733953 -0.399388 -2.159477 21 6 0 -3.286323 2.421616 1.449664 22 6 0 2.399049 -1.179721 2.382767 23 6 0 -5.637139 -0.774507 -1.182902 24 6 0 3.955790 -0.572925 0.480532 25 6 0 -2.976818 3.597020 -0.247049 26 6 0 5.120951 -0.528525 1.253783 27 6 0 4.037093 -0.265673 -0.881605 28 6 0 6.333031 -0.185150 0.687682 29 6 0 5.244474 0.078321 -1.459407 30 6 0 6.401149 0.120762 -0.675772 31 6 0 7.651178 0.474068 -1.265720 32 1 0 -1.516325 -1.984645 1.025777 33 1 0 -0.338653 1.115819 1.145262 34 1 0 -1.705262 0.377009 1.998936 35 1 0 -0.101491 -2.047646 -1.677059 36 1 0 -1.756172 -2.607038 -1.386170 37 1 0 -0.393832 -3.444339 -0.632722 38 1 0 -1.026886 1.259200 -1.300717 39 1 0 -2.679472 0.074649 -2.539652 40 1 0 -5.971755 -1.258823 0.891605 41 1 0 -5.066916 -0.258264 -3.176699 42 1 0 -3.653709 1.967974 2.354877 43 1 0 3.073765 -1.158466 3.221033 44 1 0 -3.098857 4.356347 -1.001098 45 1 0 5.085973 -0.768458 2.306855 46 1 0 3.137386 -0.300086 -1.477300 47 1 0 7.227805 -0.154512 1.292094 48 1 0 5.298380 0.314766 -2.512194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724078 4.673598 0.000000 4 O 4.518647 4.240067 6.279785 0.000000 5 N 4.941219 3.369790 6.039984 2.975045 0.000000 6 N 2.557700 5.337496 8.666645 3.075658 4.858873 7 N 5.852281 4.488325 6.283933 2.841163 1.350204 8 N 7.008601 4.511478 5.880407 4.799422 2.183564 9 N 9.328476 12.824442 15.686465 9.475178 11.222704 10 C 3.786656 2.865896 5.650510 1.406426 2.456052 11 C 2.829612 3.119182 6.344869 2.384909 3.809207 12 C 3.543389 2.883940 6.361710 2.398246 1.445139 13 C 4.970101 2.361554 4.124101 2.411440 2.822543 14 C 3.954058 4.140903 6.358510 2.807243 4.993342 15 C 1.743265 4.157604 7.805709 2.977129 4.290739 16 C 5.210177 1.351977 3.580558 3.719857 3.282641 17 C 6.197019 3.606254 3.605017 2.741949 3.624508 18 C 2.533468 6.251756 9.921526 4.310582 5.664837 19 C 6.520934 2.334077 2.340034 4.850411 4.315306 20 C 7.351554 4.101267 2.349998 4.127298 4.583639 21 C 5.785887 3.399356 5.780934 4.212664 1.338863 22 C 1.710312 5.996469 10.105908 5.029163 5.791535 23 C 7.462318 3.583564 1.340231 4.976953 4.846959 24 C 3.971400 7.626103 11.066801 5.110372 6.666154 25 C 6.972030 4.996921 6.157685 4.057093 2.083993 26 C 4.692367 8.702023 12.365270 6.453765 7.744201 27 C 4.963146 8.060661 11.000253 4.866834 6.836218 28 C 6.063406 9.975118 13.459817 7.382114 8.796677 29 C 6.277320 9.418907 12.211822 6.037389 8.005894 30 C 6.748408 10.301502 13.394103 7.206649 8.917425 31 C 8.171188 11.689848 14.646618 8.435516 10.172384 32 H 2.788447 2.392068 6.060884 3.295997 4.032901 33 H 3.236831 3.872031 7.397232 2.524705 2.072517 34 H 3.184697 2.297469 6.429546 3.339574 2.055344 35 H 4.386801 4.974446 6.910315 2.510486 5.181443 36 H 4.820700 3.960210 5.425555 3.092590 5.111939 37 H 3.909466 4.667607 7.042265 3.831248 5.900319 38 H 5.131465 4.526921 6.302733 0.971616 2.522120 39 H 6.390517 4.478960 4.486533 2.329458 3.892275 40 H 6.938968 2.573577 2.603264 5.817691 4.983143 41 H 8.298902 5.180635 2.589089 4.749579 5.408175 42 H 5.648141 2.990869 5.848474 4.863936 2.123795 43 H 2.442503 6.799928 11.062955 6.058423 6.586838 44 H 7.925258 5.990191 6.566694 4.655631 3.121579 45 H 4.421336 8.664770 12.603412 6.928500 7.922019 46 H 4.892430 7.452365 10.082133 3.978387 6.234603 47 H 6.760316 10.823901 14.448650 8.405934 9.670268 48 H 7.097920 9.901318 12.328223 6.218996 8.363684 6 7 8 9 10 6 N 0.000000 7 N 5.204023 0.000000 8 N 7.028575 2.251490 0.000000 9 N 7.589601 10.927320 13.014639 0.000000 10 C 3.206181 2.955322 4.401958 10.344249 0.000000 11 C 2.479797 4.452495 5.824855 10.010197 1.553488 12 C 3.578347 2.420360 3.594055 10.432458 1.543458 13 C 4.636148 3.281001 4.147240 11.760417 1.526422 14 C 2.980708 5.377087 6.881326 10.012128 2.539398 15 C 1.295253 4.924616 6.456297 8.845389 2.526145 16 C 5.505340 4.074019 4.245559 12.877117 2.557951 17 C 5.434153 3.598426 4.517711 12.113661 2.540582 18 C 1.375803 6.064881 7.816859 6.845024 4.389815 19 C 6.826865 4.960160 4.705592 14.159953 3.846171 20 C 6.768944 4.565520 4.953614 13.457562 3.829735 21 C 6.083409 2.197314 1.321092 12.484065 3.520796 22 C 2.309353 6.452607 7.902820 7.752249 4.739257 23 C 7.345178 5.140435 5.021291 14.397410 4.310283 24 C 2.448511 6.838715 8.751101 5.378748 5.505910 25 C 6.509622 1.320304 1.352111 12.077674 4.057654 26 C 3.734555 7.966564 9.785637 4.820136 6.773420 27 C 2.820573 6.749490 8.844551 4.820499 5.594725 28 C 4.865313 8.866030 10.773621 3.501919 7.877851 29 C 4.202027 7.786056 9.923345 3.501738 6.886308 30 C 5.056064 8.788704 10.840628 2.586255 7.930886 31 C 6.448529 9.942150 12.019682 1.159567 9.250673 32 H 3.318613 4.916874 5.905596 10.905061 2.132819 33 H 3.018096 2.715279 4.196046 9.465011 2.150618 34 H 3.977915 3.295396 3.911175 11.034242 2.194107 35 H 2.727902 5.317487 7.084650 9.207648 2.809745 36 H 4.013344 5.451975 6.765738 10.959778 2.750786 37 H 3.219164 6.383879 7.831084 10.051010 3.485419 38 H 3.790198 2.022811 4.123760 9.716980 1.926978 39 H 5.191718 3.547272 4.891002 11.395016 2.708223 40 H 7.568754 5.763537 5.187664 15.010996 4.704397 41 H 7.498585 5.172744 5.592607 13.845947 4.699426 42 H 6.386897 3.221633 2.148622 13.041205 3.915822 43 H 3.348712 7.281900 8.626971 7.722447 5.747013 44 H 7.239669 2.096555 2.144268 12.325564 4.891225 45 H 4.094920 8.304000 9.957188 5.620078 7.044810 46 H 2.438960 6.066068 8.218923 5.636968 4.839098 47 H 5.828524 9.780637 11.619401 3.483782 8.844217 48 H 4.828582 7.985796 10.188224 3.483547 7.230017 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524405 0.000000 14 C 1.526019 3.890819 3.054112 0.000000 15 C 1.500155 2.876389 3.848221 2.482219 0.000000 16 C 3.166325 3.065130 1.390051 3.838871 4.483988 17 C 3.538432 3.649095 1.392206 3.573113 4.871415 18 C 3.659985 4.400774 5.861078 4.259191 2.213809 19 C 4.436995 4.368963 2.443187 4.850063 5.816299 20 C 4.712490 4.803961 2.431746 4.633052 6.126291 21 C 4.793257 2.523254 3.432197 5.994453 5.376880 22 C 3.901946 4.473700 6.137182 4.769689 2.429279 23 C 5.049920 5.066331 2.783878 5.155903 6.497123 24 C 4.919848 5.544373 6.993963 5.289865 3.574062 25 C 5.581894 3.464029 3.998304 6.491626 6.157112 26 C 6.148109 6.641917 8.275845 6.581940 4.716048 27 C 5.193734 5.855756 7.017973 5.293047 4.109129 28 C 7.334762 7.787334 9.377855 7.640408 5.960101 29 C 6.552107 7.126272 8.283915 6.557415 5.490836 30 C 7.512357 8.003369 9.385784 7.633674 6.287965 31 C 8.884059 9.332896 10.683620 8.931543 7.696391 32 H 1.090416 2.802135 2.632073 2.152620 2.108912 33 H 2.846971 1.088500 3.443971 4.169303 2.625511 34 H 2.715764 1.085480 2.893245 4.193739 3.015147 35 H 2.153212 4.161264 3.517205 1.086993 2.720300 36 H 2.163795 4.222172 2.678733 1.088684 3.432348 37 H 2.157614 4.687469 3.994353 1.088449 2.727184 38 H 3.217852 2.428008 2.676856 3.756176 3.736658 39 H 3.718284 3.897209 2.125169 3.560945 4.885730 40 H 5.153934 5.039862 3.415770 5.640827 6.466018 41 H 5.587647 5.716922 3.414000 5.323701 6.974764 42 H 4.944679 2.859091 3.758365 6.230492 5.516802 43 H 4.933404 5.329787 7.130544 5.814563 3.485201 44 H 6.436087 4.443672 4.779914 7.212144 7.011188 45 H 6.334654 6.773546 8.533609 6.910614 4.843363 46 H 4.539871 5.300305 6.186477 4.506400 3.702122 47 H 8.272126 8.666203 10.353243 8.623478 6.853537 48 H 7.012101 7.590885 8.540877 6.864689 6.119626 16 17 18 19 20 16 C 0.000000 17 C 2.366264 0.000000 18 C 6.618914 6.743602 0.000000 19 C 1.380345 2.780319 7.973201 0.000000 20 C 2.749440 1.388169 8.081342 2.420969 0.000000 21 C 3.410832 4.182265 6.836682 4.138346 4.804123 22 C 6.631744 7.218623 1.368577 7.985705 8.492386 23 C 2.357781 2.379787 8.595329 1.383277 1.382084 24 C 7.888032 7.715285 1.466500 9.231358 9.083578 25 C 4.525742 4.135541 7.347503 5.119558 4.766150 26 C 9.090100 9.062558 2.502867 10.451021 10.430060 27 C 8.091997 7.500435 2.474439 9.379337 8.864653 28 C 10.282385 10.051950 3.768524 11.633242 11.429363 29 C 9.407863 8.663142 3.750577 10.676651 10.014355 30 C 10.429538 9.877774 4.258801 11.740456 11.245551 31 C 11.772420 11.092415 5.685468 13.067288 12.448020 32 H 2.762486 3.830855 4.305381 3.980716 4.797084 33 H 4.117814 4.453466 3.631108 5.440118 5.704017 34 H 2.948153 4.200754 4.651267 4.234462 5.202707 35 H 4.557783 3.782444 4.045025 5.573006 4.940565 36 H 3.381235 2.936663 5.318383 4.156184 3.786674 37 H 4.560056 4.568743 4.300790 5.513557 5.517187 38 H 3.949268 2.842430 4.895603 4.994704 4.150991 39 H 3.343304 1.079622 6.517538 3.859898 2.142460 40 H 2.146509 3.859153 8.637973 1.078886 3.402922 41 H 3.828918 2.159412 8.837452 3.391509 1.079593 42 H 3.353394 4.695536 7.065920 4.017632 5.210635 43 H 7.544093 8.250257 2.210294 8.889737 9.512441 44 H 5.393259 4.648473 8.085430 5.858436 5.160658 45 H 9.206238 9.448576 2.733140 10.574154 10.794224 46 H 7.338507 6.552930 2.660274 8.577209 7.901468 47 H 11.206768 11.074440 4.640910 12.568373 12.452187 48 H 9.750508 8.750954 4.615156 10.960866 10.063902 21 22 23 24 25 21 C 0.000000 22 C 6.794392 0.000000 23 C 4.761506 8.801052 0.000000 24 C 7.896498 2.531825 9.738169 0.000000 25 C 2.087152 7.657228 5.202248 8.122738 0.000000 26 C 8.912011 3.017848 11.033333 1.399103 9.211215 27 C 8.141791 3.764943 9.692288 1.398725 8.032310 28 C 9.995390 4.397578 12.129773 2.417552 10.092167 29 C 9.312798 4.943826 10.918483 2.418304 9.024450 30 C 10.181282 5.202184 12.082179 2.792494 10.010716 31 C 11.436572 6.605401 13.347104 4.219181 11.124065 32 H 4.767359 4.221312 4.829473 5.677524 5.908309 33 H 3.238291 3.780996 6.088320 4.662184 3.880053 34 H 2.642323 4.406371 5.187460 5.937629 4.126715 35 H 6.316158 4.846461 5.701620 4.826130 6.494204 36 H 5.972493 5.788608 4.296672 6.344186 6.424789 37 H 6.863838 4.692745 5.909566 5.329500 7.510080 38 H 3.744444 5.590476 5.040265 5.599695 3.221468 39 H 4.668101 7.182968 3.362980 7.318987 4.213258 40 H 4.590055 8.502952 2.156411 9.959698 5.817679 41 H 5.635202 9.354003 2.137027 9.740819 5.273952 42 H 1.077114 6.822364 4.896026 8.238556 3.143563 43 H 7.510356 1.076282 9.768414 2.937886 8.441078 44 H 3.128028 8.504443 5.727267 8.732753 1.077061 45 H 9.000371 2.719275 11.276682 2.156618 9.517795 46 H 7.565634 4.027283 8.792271 2.139470 7.354213 47 H 10.826271 5.055443 13.115517 3.397026 10.980769 48 H 9.686705 5.882198 11.069738 3.398081 9.186020 26 27 28 29 30 26 C 0.000000 27 C 2.409092 0.000000 28 C 1.381129 2.782172 0.000000 29 C 2.782971 1.382012 2.421646 0.000000 30 C 2.404925 2.404258 1.399010 1.397777 0.000000 31 C 3.708792 3.708959 2.447010 2.446703 1.426688 32 H 6.798948 6.118286 8.060080 7.492688 8.367461 33 H 5.702886 5.016360 6.812728 6.247560 7.052037 34 H 6.926213 6.456408 8.163919 7.768409 8.540118 35 H 6.178306 4.575593 7.103799 5.757295 6.927401 36 H 7.654044 6.268851 8.694919 7.498371 8.630610 37 H 6.517186 5.458842 7.590552 6.699481 7.673563 38 H 6.893282 5.305165 7.759398 6.383542 7.540709 39 H 8.694859 6.926557 9.576450 7.997241 9.270051 40 H 11.122618 10.213112 12.353223 11.537721 12.547855 41 H 11.112823 9.388849 12.037341 10.458830 11.743713 42 H 9.189101 8.637849 10.351351 9.863935 10.662889 43 H 2.908241 4.307751 4.241230 5.305483 5.281383 44 H 9.824037 8.502889 10.603664 9.387370 10.406542 45 H 1.080625 3.393997 2.125353 3.863533 3.378826 46 H 3.383124 1.079588 3.861671 2.140872 3.386991 47 H 2.140138 3.862379 1.080219 3.399791 2.152124 48 H 3.863316 2.141629 3.399945 1.080357 2.150856 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370309 3.318744 0.000000 34 H 9.910115 2.561278 1.772631 0.000000 35 H 8.162850 3.051401 4.246087 4.686574 0.000000 36 H 9.899796 2.502476 4.719870 4.512878 1.770736 37 H 8.970886 2.478168 4.894825 4.821636 1.768292 38 H 8.713579 4.021773 2.545003 3.482265 3.454449 39 H 10.416563 4.278539 4.487991 4.651806 3.448796 40 H 13.901125 4.516158 6.118424 4.701605 6.456027 41 H 12.881695 5.766098 6.551635 6.204151 5.486916 42 H 11.964153 4.685949 3.630281 2.540534 6.708201 43 H 6.614290 5.154672 4.596280 5.166266 5.904591 44 H 11.432645 6.842573 4.767244 5.174692 7.102974 45 H 4.570278 6.834516 5.858870 6.894039 6.664658 46 H 4.584583 5.546184 4.578806 5.999493 3.685674 47 H 2.667727 8.937568 7.673759 8.976738 8.131323 48 H 2.667347 8.015281 6.767186 8.330977 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935347 4.792729 0.000000 39 H 3.061773 4.609101 2.381000 0.000000 40 H 4.977658 6.181689 5.966443 4.938705 0.000000 41 H 4.436638 6.201661 4.705724 2.493300 4.286134 42 H 6.206997 6.988969 4.556965 5.337624 4.233995 43 H 6.830298 5.665764 6.565567 8.234428 9.341185 44 H 7.102099 8.264597 3.738336 4.569022 6.585286 45 H 7.989603 6.769765 7.381938 9.192475 11.158707 46 H 5.410845 4.803034 4.450136 5.924935 9.460832 47 H 9.690193 8.521575 8.767051 10.624921 13.251728 48 H 7.718262 7.075632 6.509118 7.981512 11.877625 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.392883 7.468853 0.000000 44 H 5.468192 4.156291 9.291975 0.000000 45 H 11.550359 9.158188 2.244284 10.207723 0.000000 46 H 8.378560 8.120877 4.776526 7.797426 4.282078 47 H 13.082088 11.137406 4.688793 11.499849 2.448288 48 H 10.402369 10.322857 6.323703 9.440941 4.943857 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473650 4.291330 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3993867771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3595706839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000002 -0.000006 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000559 -0.000002053 -0.000002097 2 9 0.000000420 -0.000003632 -0.000000238 3 9 -0.000000951 -0.000000061 -0.000001166 4 8 -0.000001377 0.000002526 0.000000383 5 7 -0.000000897 0.000000200 0.000005676 6 7 -0.000000074 0.000000324 -0.000000645 7 7 -0.000003196 -0.000000996 0.000002598 8 7 0.000000207 -0.000002217 0.000005265 9 7 -0.000001373 0.000004720 0.000001081 10 6 -0.000001152 -0.000001539 0.000000855 11 6 0.000000916 -0.000000741 -0.000002673 12 6 0.000000501 -0.000002875 0.000001433 13 6 0.000000674 -0.000000080 -0.000000463 14 6 0.000000419 0.000001911 -0.000002203 15 6 0.000000914 -0.000002221 -0.000002178 16 6 0.000001700 -0.000000830 -0.000001463 17 6 0.000000342 0.000001507 0.000000877 18 6 0.000001722 0.000000535 -0.000000985 19 6 -0.000002122 -0.000001987 -0.000002059 20 6 -0.000000031 0.000001596 -0.000000200 21 6 -0.000000904 -0.000005261 0.000002130 22 6 0.000000136 -0.000003791 -0.000002053 23 6 0.000001869 -0.000000202 0.000001708 24 6 -0.000000775 0.000000311 -0.000001852 25 6 0.000000482 0.000000776 0.000004286 26 6 -0.000000165 0.000000019 -0.000001825 27 6 -0.000000318 0.000001859 0.000001487 28 6 -0.000000389 0.000001080 -0.000001956 29 6 0.000000670 0.000003538 0.000000178 30 6 -0.000000467 0.000002618 0.000000652 31 6 0.000001782 0.000004169 -0.000001414 32 1 0.000000775 -0.000002068 -0.000002029 33 1 0.000000020 -0.000001740 0.000001015 34 1 0.000000062 -0.000002907 0.000001279 35 1 0.000000198 0.000002216 -0.000002320 36 1 0.000000122 0.000001126 -0.000003566 37 1 0.000001079 0.000000482 -0.000004484 38 1 0.000000325 0.000001758 0.000001576 39 1 -0.000000201 0.000002486 0.000000197 40 1 0.000000876 -0.000002872 -0.000000942 41 1 -0.000000276 0.000002761 0.000000482 42 1 -0.000000698 -0.000004221 0.000003305 43 1 0.000000405 -0.000003402 -0.000001690 44 1 -0.000001721 0.000000770 0.000006295 45 1 0.000000343 -0.000001741 -0.000000995 46 1 -0.000000421 0.000002877 -0.000000705 47 1 0.000000203 0.000000397 -0.000000820 48 1 -0.000000214 0.000004873 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001541 RMS 0.000000461 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= -3.10D-10 DEPred=-3.46D-10 R= 8.97D-01 Trust test= 8.97D-01 RLast= 2.95D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00256 0.00320 0.00487 0.00625 Eigenvalues --- 0.00770 0.00999 0.01345 0.01375 0.01601 Eigenvalues --- 0.01780 0.01857 0.01916 0.02110 0.02119 Eigenvalues --- 0.02180 0.02187 0.02215 0.02223 0.02227 Eigenvalues --- 0.02237 0.02240 0.02256 0.02260 0.02286 Eigenvalues --- 0.02291 0.02315 0.02320 0.02332 0.02402 Eigenvalues --- 0.02463 0.02503 0.02538 0.03147 0.03914 Eigenvalues --- 0.04030 0.04835 0.04941 0.05162 0.05583 Eigenvalues --- 0.05673 0.05745 0.06015 0.06255 0.06313 Eigenvalues --- 0.07430 0.07769 0.08301 0.09256 0.12759 Eigenvalues --- 0.15161 0.15443 0.15940 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16026 0.16055 0.16072 0.16674 0.17049 Eigenvalues --- 0.18049 0.19226 0.19894 0.21861 0.22266 Eigenvalues --- 0.22691 0.22789 0.23371 0.23902 0.24133 Eigenvalues --- 0.24422 0.24518 0.24713 0.24955 0.25066 Eigenvalues --- 0.25132 0.25586 0.25802 0.26808 0.27372 Eigenvalues --- 0.28581 0.29327 0.29545 0.29981 0.31290 Eigenvalues --- 0.32145 0.33070 0.33381 0.34542 0.34952 Eigenvalues --- 0.34977 0.35048 0.35252 0.35388 0.35921 Eigenvalues --- 0.35932 0.35963 0.36006 0.36033 0.36063 Eigenvalues --- 0.36166 0.36276 0.36382 0.36534 0.36663 Eigenvalues --- 0.37872 0.41318 0.41708 0.42200 0.42906 Eigenvalues --- 0.43491 0.45176 0.45498 0.46194 0.47106 Eigenvalues --- 0.47207 0.47351 0.48035 0.48106 0.48327 Eigenvalues --- 0.48815 0.49576 0.50450 0.51915 0.52907 Eigenvalues --- 0.53586 0.54398 0.55553 0.57494 0.62301 Eigenvalues --- 0.65535 0.65985 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.79908537D-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= 9.43965797D-04 Quartic linear search produced a step of -0.17607. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 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 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62682 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61162 R46 2.04012 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64375 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86449 0.00000 -0.00000 0.00001 0.00001 1.86450 A3 2.09304 -0.00000 0.00000 -0.00001 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95424 0.00000 -0.00000 0.00001 0.00001 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 -0.00000 -0.00000 1.91709 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 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0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 0.00000 2.25151 A60 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12404 A64 2.08445 0.00000 -0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 -0.00000 0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 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-3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 -0.00000 0.00000 0.00000 3.13895 D120 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.504397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746746 -1.564395 2.599737 2 9 0 -3.557553 -0.955277 1.729931 3 9 0 -6.923244 -0.957178 -1.512697 4 8 0 -0.782802 0.323106 -1.210246 5 7 0 -2.190553 1.985937 0.815613 6 7 0 1.565211 -1.041314 0.233659 7 7 0 -1.982750 2.729263 -0.292240 8 7 0 -3.806416 3.454582 0.811103 9 7 0 8.667105 0.760892 -1.745543 10 6 0 -1.503988 -0.181529 -0.113311 11 6 0 -0.863007 -1.542940 0.272735 12 6 0 -1.380963 0.814015 1.059727 13 6 0 -2.968602 -0.394055 -0.487072 14 6 0 -0.774512 -2.470664 -0.935663 15 6 0 0.493458 -1.360927 0.887014 16 6 0 -3.929610 -0.773137 0.442981 17 6 0 -3.407209 -0.213259 -1.795955 18 6 0 2.658377 -0.932563 1.061908 19 6 0 -5.260544 -0.969079 0.133828 20 6 0 -4.733946 -0.399370 -2.159470 21 6 0 -3.286360 2.421573 1.449632 22 6 0 2.399056 -1.179742 2.382763 23 6 0 -5.637135 -0.774489 -1.182898 24 6 0 3.955792 -0.572929 0.480530 25 6 0 -2.976817 3.597013 -0.247049 26 6 0 5.120949 -0.528501 1.253785 27 6 0 4.037099 -0.265700 -0.881611 28 6 0 6.333029 -0.185124 0.687682 29 6 0 5.244479 0.078297 -1.459415 30 6 0 6.401150 0.120763 -0.675777 31 6 0 7.651180 0.474073 -1.265725 32 1 0 -1.516324 -1.984648 1.025782 33 1 0 -0.338645 1.115826 1.145256 34 1 0 -1.705240 0.377016 1.998952 35 1 0 -0.101496 -2.047648 -1.677055 36 1 0 -1.756185 -2.607022 -1.386171 37 1 0 -0.393856 -3.444343 -0.632725 38 1 0 -1.026861 1.259210 -1.300696 39 1 0 -2.679464 0.074658 -2.539645 40 1 0 -5.971757 -1.258805 0.891608 41 1 0 -5.066906 -0.258244 -3.176693 42 1 0 -3.653766 1.967911 2.354828 43 1 0 3.073772 -1.158496 3.221029 44 1 0 -3.098847 4.356348 -1.001091 45 1 0 5.085970 -0.768412 2.306861 46 1 0 3.137395 -0.300132 -1.477310 47 1 0 7.227800 -0.154464 1.292098 48 1 0 5.298386 0.314724 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433348 0.000000 3 F 8.724081 4.673599 0.000000 4 O 4.518645 4.240065 6.279780 0.000000 5 N 4.941223 3.369778 6.039976 2.975042 0.000000 6 N 2.557699 5.337503 8.666643 3.075657 4.858876 7 N 5.852280 4.488320 6.283935 2.841162 1.350205 8 N 7.008611 4.511434 5.880330 4.799399 2.183563 9 N 9.328479 12.824446 15.686458 9.475175 11.222700 10 C 3.786654 2.865895 5.650509 1.406426 2.456050 11 C 2.829612 3.119189 6.344868 2.384910 3.809208 12 C 3.543390 2.883941 6.361711 2.398242 1.445139 13 C 4.970100 2.361554 4.124101 2.411436 2.822535 14 C 3.954062 4.140906 6.358499 2.807243 4.993338 15 C 1.743265 4.157613 7.805709 2.977131 4.290747 16 C 5.210182 1.351977 3.580558 3.719854 3.282630 17 C 6.197017 3.606254 3.605018 2.741944 3.624499 18 C 2.533469 6.251764 9.921525 4.310580 5.664841 19 C 6.520939 2.334077 2.340034 4.850408 4.315297 20 C 7.351553 4.101266 2.349998 4.127292 4.583629 21 C 5.785899 3.399298 5.780854 4.212638 1.338863 22 C 1.710311 5.996479 10.105910 5.029163 5.791545 23 C 7.462320 3.583563 1.340231 4.976948 4.846949 24 C 3.971400 7.626109 11.066798 5.110369 6.666156 25 C 6.972033 4.996905 6.157662 4.057082 2.083993 26 C 4.692368 8.702025 12.365265 6.453755 7.744189 27 C 4.963146 8.060670 11.000251 4.866840 6.836233 28 C 6.063407 9.975120 13.459811 7.382105 8.796666 29 C 6.277321 9.418915 12.211819 6.037394 8.005907 30 C 6.748410 10.301508 13.394099 7.206647 8.917426 31 C 8.171191 11.689854 14.646614 8.435515 10.172385 32 H 2.788446 2.392080 6.060888 3.295998 4.032902 33 H 3.236846 3.872039 7.397230 2.524691 2.072516 34 H 3.184691 2.297485 6.429566 3.339573 2.055346 35 H 4.386799 4.974450 6.910310 2.510491 5.181444 36 H 4.820706 3.960212 5.425541 3.092584 5.111927 37 H 3.909475 4.667609 7.042248 3.831251 5.900317 38 H 5.131453 4.526925 6.302749 0.971616 2.522117 39 H 6.390513 4.478961 4.486533 2.329454 3.892271 40 H 6.938975 2.573577 2.603265 5.817687 4.983134 41 H 8.298899 5.180633 2.589088 4.749572 5.408165 42 H 5.648157 2.990783 5.848366 4.863905 2.123794 43 H 2.442500 6.799936 11.062957 6.058424 6.586851 44 H 7.925260 5.990180 6.566681 4.655626 3.121580 45 H 4.421338 8.664770 12.603407 6.928487 7.921998 46 H 4.892430 7.452377 10.082133 3.978403 6.234632 47 H 6.760317 10.823901 14.448642 8.405922 9.670250 48 H 7.097920 9.901327 12.328220 6.219004 8.363704 6 7 8 9 10 6 N 0.000000 7 N 5.204022 0.000000 8 N 7.028576 2.251490 0.000000 9 N 7.589605 10.927305 13.014650 0.000000 10 C 3.206181 2.955324 4.401933 10.344248 0.000000 11 C 2.479798 4.452498 5.824836 10.010202 1.553488 12 C 3.578348 2.420359 3.594054 10.432451 1.543458 13 C 4.636146 3.281003 4.147191 11.760414 1.526420 14 C 2.980714 5.377088 6.881290 10.012142 2.539396 15 C 1.295253 4.924622 6.456299 8.845394 2.526147 16 C 5.505342 4.074018 4.245503 12.877116 2.557949 17 C 5.434147 3.598427 4.517651 12.113652 2.540580 18 C 1.375804 6.064878 7.816872 6.845027 4.389815 19 C 6.826867 4.960162 4.705525 14.159953 3.846171 20 C 6.768939 4.565521 4.953540 13.457553 3.829733 21 C 6.083413 2.197315 1.321092 12.484084 3.520765 22 C 2.309352 6.452611 7.902844 7.752252 4.739258 23 C 7.345176 5.140436 5.021216 14.397404 4.310281 24 C 2.448511 6.838708 8.751113 5.378751 5.505909 25 C 6.509621 1.320303 1.352112 12.077665 4.057646 26 C 3.734556 7.966540 9.785640 4.820138 6.773413 27 C 2.820573 6.749500 8.844574 4.820501 5.594731 28 C 4.865315 8.866007 10.773627 3.501920 7.877845 29 C 4.202028 7.786062 9.923368 3.501739 6.886313 30 C 5.056067 8.788695 10.840644 2.586255 7.930886 31 C 6.448532 9.942141 12.019698 1.159567 9.250674 32 H 3.318613 4.916878 5.905576 10.905066 2.132820 33 H 3.018100 2.715263 4.196054 9.465000 2.150615 34 H 3.977910 3.295397 3.911181 11.034227 2.194112 35 H 2.727902 5.317491 7.084624 9.207658 2.809747 36 H 4.013348 5.451968 6.765685 10.959789 2.750780 37 H 3.219179 6.383881 7.831051 10.051039 3.485418 38 H 3.790184 2.022811 4.123745 9.716954 1.926983 39 H 5.191711 3.547277 4.890953 11.395005 2.708223 40 H 7.568757 5.763537 5.187601 15.010997 4.704396 41 H 7.498578 5.172745 5.592533 13.845934 4.699424 42 H 6.386902 3.221633 2.148622 13.041235 3.915782 43 H 3.348712 7.281906 8.627005 7.722452 5.747014 44 H 7.239668 2.096556 2.144268 12.325549 4.891223 45 H 4.094922 8.303967 9.957183 5.620079 7.044800 46 H 2.438960 6.066095 8.218954 5.636969 4.839110 47 H 5.828526 9.780605 11.619401 3.483783 8.844208 48 H 4.828583 7.985812 10.188253 3.483548 7.230024 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890820 3.054106 0.000000 15 C 1.500155 2.876397 3.848222 2.482220 0.000000 16 C 3.166328 3.065132 1.390050 3.838867 4.483993 17 C 3.538430 3.649093 1.392206 3.573103 4.871413 18 C 3.659987 4.400774 5.861077 4.259199 2.213811 19 C 4.436997 4.368966 2.443188 4.850057 5.816302 20 C 4.712488 4.803960 2.431745 4.633042 6.126289 21 C 4.793234 2.523253 3.432136 5.994413 5.376883 22 C 3.901947 4.473705 6.137182 4.769692 2.429279 23 C 5.049919 5.066331 2.783877 5.155893 6.497124 24 C 4.919850 5.544369 6.993960 5.289874 3.574063 25 C 5.581889 3.464028 3.998287 6.491612 6.157116 26 C 6.148112 6.641903 8.275838 6.581956 4.716050 27 C 5.193736 5.855764 7.017975 5.293051 4.109130 28 C 7.334766 7.787321 9.377848 7.640424 5.960104 29 C 6.552110 7.126278 8.283915 6.557421 5.490838 30 C 7.512361 8.003365 9.385782 7.633686 6.287969 31 C 8.884064 9.332893 10.683618 8.931556 7.696395 32 H 1.090416 2.802141 2.632076 2.152617 2.108911 33 H 2.846978 1.088500 3.443967 4.169306 2.625526 34 H 2.715770 1.085481 2.893259 4.193745 3.015149 35 H 2.153210 4.161266 3.517204 1.086993 2.720296 36 H 2.163795 4.222168 2.678723 1.088684 3.432349 37 H 2.157613 4.687472 3.994345 1.088450 2.727188 38 H 3.217853 2.427999 2.676868 3.756180 3.736652 39 H 3.718282 3.897208 2.125170 3.560935 4.885727 40 H 5.153936 5.039865 3.415771 5.640822 6.466023 41 H 5.587644 5.716919 3.413998 5.323689 6.974760 42 H 4.944646 2.859091 3.758288 6.230440 5.516803 43 H 4.933403 5.329793 7.130544 5.814565 3.485201 44 H 6.436087 4.443672 4.779906 7.212135 7.011193 45 H 6.334658 6.773525 8.533600 6.910635 4.843367 46 H 4.539873 5.300324 6.186484 4.506396 3.702123 47 H 8.272129 8.666184 10.353234 8.623496 6.853540 48 H 7.012103 7.590896 8.540879 6.864690 6.119627 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743598 0.000000 19 C 1.380346 2.780319 7.973204 0.000000 20 C 2.749439 1.388169 8.081338 2.420969 0.000000 21 C 3.410761 4.182198 6.836700 4.138268 4.804045 22 C 6.631749 7.218620 1.368577 7.985710 8.492384 23 C 2.357780 2.379788 8.595328 1.383276 1.382085 24 C 7.888032 7.715278 1.466500 9.231359 9.083571 25 C 4.525723 4.135519 7.347505 5.119539 4.766124 26 C 9.090098 9.062547 2.502867 10.451020 10.430050 27 C 8.092002 7.500432 2.474439 9.379340 8.864650 28 C 10.282383 10.051939 3.768525 11.633240 11.429353 29 C 9.407867 8.663138 3.750577 10.676653 10.014350 30 C 10.429539 9.877767 4.258802 11.740457 11.245544 31 C 11.772421 11.092408 5.685471 13.067289 12.448013 32 H 2.762493 3.830856 4.305382 3.980722 4.797086 33 H 4.117816 4.453456 3.631113 5.440120 5.704008 34 H 2.948172 4.200766 4.651258 4.234483 5.202721 35 H 4.557783 3.782440 4.045027 5.573005 4.940560 36 H 3.381229 2.936648 5.318390 4.156174 3.786658 37 H 4.560049 4.568731 4.300808 5.513546 5.517173 38 H 3.949278 2.842446 4.895585 4.994717 4.151007 39 H 3.343304 1.079622 6.517532 3.859899 2.142460 40 H 2.146509 3.859153 8.637977 1.078886 3.402922 41 H 3.828916 2.159411 8.837446 3.391508 1.079593 42 H 3.353296 4.695454 7.065943 4.017523 5.210537 43 H 7.544098 8.250255 2.210294 8.889742 9.512440 44 H 5.393249 4.648462 8.085430 5.858425 5.160644 45 H 9.206234 9.448565 2.733141 10.574152 10.794214 46 H 7.338515 6.552932 2.660273 8.577216 7.901468 47 H 11.206764 11.074427 4.640910 12.568370 12.452175 48 H 9.750512 8.750952 4.615156 10.960869 10.063898 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761425 8.801053 0.000000 24 C 7.896516 2.531825 9.738165 0.000000 25 C 2.087153 7.657239 5.202224 8.122736 0.000000 26 C 8.912023 3.017849 11.033327 1.399103 9.211199 27 C 8.141817 3.764943 9.692288 1.398724 8.032324 28 C 9.995404 4.397580 12.129767 2.417553 10.092151 29 C 9.312825 4.943827 10.918481 2.418305 9.024461 30 C 10.181304 5.202186 12.082175 2.792496 10.010713 31 C 11.436595 6.605405 13.347100 4.219184 11.124062 32 H 4.767333 4.221311 4.829476 5.677525 5.908306 33 H 3.238310 3.781013 6.088316 4.662181 3.880046 34 H 2.642330 4.406365 5.187478 5.937616 4.126719 35 H 6.316128 4.846457 5.701616 4.826133 6.494196 36 H 5.972435 5.788611 4.296658 6.344193 6.424763 37 H 6.863801 4.692754 5.909550 5.329520 7.510068 38 H 3.744426 5.590462 5.040281 5.599672 3.221462 39 H 4.668048 7.182965 3.362980 7.318978 4.213241 40 H 4.589981 8.502958 2.156411 9.959700 5.817661 41 H 5.635126 9.353999 2.137028 9.740810 5.273925 42 H 1.077114 6.822401 4.895918 8.238582 3.143565 43 H 7.510395 1.076282 9.768415 2.937887 8.441093 44 H 3.128029 8.504452 5.727254 8.732749 1.077061 45 H 9.000376 2.719276 11.276676 2.156618 9.517769 46 H 7.565666 4.027284 8.792273 2.139469 7.354241 47 H 10.826280 5.055444 13.115509 3.397027 10.980744 48 H 9.686736 5.882199 11.069736 3.398081 9.186040 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782170 0.000000 29 C 2.782969 1.382012 2.421644 0.000000 30 C 2.404926 2.404259 1.399009 1.397777 0.000000 31 C 3.708794 3.708961 2.447011 2.446705 1.426688 32 H 6.798951 6.118287 8.060083 7.492689 8.367464 33 H 5.702872 5.016366 6.812714 6.247563 7.052031 34 H 6.926189 6.456406 8.163896 7.768406 8.540106 35 H 6.178314 4.575592 7.103809 5.757296 6.927408 36 H 7.654057 6.268852 8.694932 7.498373 8.630620 37 H 6.517218 5.458853 7.590584 6.699495 7.673588 38 H 6.893247 5.305156 7.759364 6.383530 7.540686 39 H 8.694846 6.926553 9.576437 7.997235 9.270042 40 H 11.122619 10.213117 12.353224 11.537725 12.547858 41 H 11.112811 9.388842 12.037328 10.458822 11.743702 42 H 9.189124 8.637880 10.351378 9.863968 10.662921 43 H 2.908243 4.307753 4.241233 5.305486 5.281387 44 H 9.824015 8.502901 10.603642 9.387378 10.406535 45 H 1.080625 3.393995 2.125353 3.863532 3.378826 46 H 3.383122 1.079588 3.861670 2.140872 3.386991 47 H 2.140138 3.862377 1.080219 3.399789 2.152122 48 H 3.863314 2.141629 3.399943 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764191 0.000000 33 H 8.370303 3.318756 0.000000 34 H 9.910102 2.561289 1.772631 0.000000 35 H 8.162858 3.051399 4.246086 4.686578 0.000000 36 H 9.899806 2.502479 4.719866 4.512885 1.770736 37 H 8.970912 2.478163 4.894835 4.821642 1.768292 38 H 8.713556 4.021777 2.544971 3.482261 3.454455 39 H 10.416554 4.278540 4.487979 4.651816 3.448791 40 H 13.901128 4.516164 6.118428 4.701626 6.456025 41 H 12.881684 5.766099 6.551623 6.204164 5.486909 42 H 11.964187 4.685910 3.630310 2.540542 6.708161 43 H 6.614296 5.154669 4.596299 5.166258 5.904587 44 H 11.432636 6.842574 4.767233 5.174697 7.102972 45 H 4.570279 6.834521 5.858850 6.894008 6.664671 46 H 4.584585 5.546184 4.578824 5.999503 3.685665 47 H 2.667727 8.937572 7.673739 8.976709 8.131334 48 H 2.667347 8.015281 6.767193 8.330978 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935348 4.792733 0.000000 39 H 3.061756 4.609090 2.381020 0.000000 40 H 4.977651 6.181678 5.966455 4.938706 0.000000 41 H 4.436620 6.201645 4.705740 2.493298 4.286134 42 H 6.206924 6.988919 4.556944 5.337560 4.233886 43 H 6.830301 5.665771 6.565554 8.234425 9.341191 44 H 7.102080 8.264590 3.738335 4.569015 6.585276 45 H 7.989622 6.769805 7.381898 9.192461 11.158707 46 H 5.410838 4.803032 4.450143 5.924936 9.460838 47 H 9.690209 8.521613 8.767011 10.624906 13.251726 48 H 7.718259 7.075638 6.509114 7.981508 11.877629 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392879 7.468902 0.000000 44 H 5.468177 4.156292 9.291988 0.000000 45 H 11.550347 9.158207 2.244284 10.207691 0.000000 46 H 8.378557 8.120909 4.776528 7.797455 4.282077 47 H 13.082074 11.137430 4.688795 11.499816 2.448288 48 H 10.402361 10.322891 6.323706 9.440960 4.943856 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900785 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011717087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613555332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000252 -0.000003399 -0.000002249 2 9 0.000000679 -0.000003611 -0.000000449 3 9 -0.000000539 -0.000000001 -0.000000947 4 8 -0.000000303 0.000002118 -0.000000144 5 7 -0.000002142 -0.000002441 0.000003191 6 7 -0.000000082 -0.000000009 -0.000000684 7 7 -0.000000934 0.000001082 0.000004488 8 7 -0.000000520 -0.000002603 0.000004633 9 7 -0.000001127 0.000004297 0.000000938 10 6 -0.000000389 -0.000001127 0.000000683 11 6 0.000000718 -0.000000304 -0.000002176 12 6 0.000000241 -0.000002637 0.000001601 13 6 0.000000145 -0.000000317 -0.000000278 14 6 0.000000563 0.000001128 -0.000002716 15 6 0.000001221 -0.000000414 -0.000002194 16 6 0.000001272 -0.000001310 -0.000001024 17 6 -0.000000083 0.000001448 0.000000206 18 6 0.000000732 -0.000000549 -0.000001429 19 6 -0.000001427 -0.000001837 -0.000001620 20 6 0.000000054 0.000001395 -0.000000027 21 6 0.000001017 -0.000002809 0.000004297 22 6 0.000000237 -0.000002619 -0.000001492 23 6 0.000001245 -0.000000071 0.000000645 24 6 -0.000000164 0.000000299 -0.000001421 25 6 -0.000001094 -0.000000386 0.000004087 26 6 0.000000489 0.000000027 -0.000001549 27 6 -0.000000203 0.000002279 -0.000000013 28 6 -0.000000781 0.000000751 -0.000000907 29 6 0.000000221 0.000003369 0.000000362 30 6 -0.000000185 0.000002500 -0.000000038 31 6 0.000000893 0.000004815 -0.000000985 32 1 0.000000432 -0.000001960 -0.000001890 33 1 -0.000000132 -0.000001645 0.000001377 34 1 -0.000000221 -0.000003110 0.000000961 35 1 0.000000254 0.000002265 -0.000002557 36 1 0.000000479 0.000001176 -0.000003313 37 1 0.000001020 0.000000627 -0.000004594 38 1 -0.000000293 0.000001380 0.000001838 39 1 -0.000000179 0.000002589 0.000000527 40 1 0.000000787 -0.000002891 -0.000000828 41 1 -0.000000403 0.000002768 0.000000403 42 1 -0.000000781 -0.000004048 0.000003127 43 1 0.000000604 -0.000003237 -0.000001646 44 1 -0.000001591 0.000000635 0.000006229 45 1 0.000000372 -0.000001706 -0.000001113 46 1 -0.000000275 0.000002850 -0.000000630 47 1 0.000000246 0.000000360 -0.000000714 48 1 -0.000000326 0.000004882 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001008 RMS 0.000000290 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= -1.15D-10 DEPred=-1.50D-10 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.85D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00092 0.00270 0.00324 0.00460 0.00644 Eigenvalues --- 0.00813 0.01003 0.01355 0.01375 0.01602 Eigenvalues --- 0.01758 0.01859 0.01915 0.02110 0.02120 Eigenvalues --- 0.02180 0.02187 0.02205 0.02224 0.02226 Eigenvalues --- 0.02236 0.02240 0.02256 0.02260 0.02286 Eigenvalues --- 0.02291 0.02315 0.02319 0.02331 0.02403 Eigenvalues --- 0.02500 0.02502 0.02539 0.03240 0.03990 Eigenvalues --- 0.04505 0.04940 0.05103 0.05220 0.05570 Eigenvalues --- 0.05677 0.05746 0.05997 0.06266 0.06295 Eigenvalues --- 0.07418 0.07944 0.08301 0.09256 0.12664 Eigenvalues --- 0.15041 0.15472 0.15974 0.15984 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16019 Eigenvalues --- 0.16038 0.16050 0.16137 0.16568 0.17068 Eigenvalues --- 0.18091 0.19192 0.20135 0.21805 0.22223 Eigenvalues --- 0.22732 0.22770 0.23277 0.23973 0.24099 Eigenvalues --- 0.24419 0.24604 0.24870 0.24960 0.25066 Eigenvalues --- 0.25139 0.25549 0.25798 0.26814 0.27731 Eigenvalues --- 0.28487 0.29311 0.29595 0.29870 0.31458 Eigenvalues --- 0.32151 0.33025 0.33424 0.34570 0.34958 Eigenvalues --- 0.34979 0.35027 0.35311 0.35404 0.35908 Eigenvalues --- 0.35933 0.35963 0.36012 0.36049 0.36071 Eigenvalues --- 0.36161 0.36251 0.36384 0.36542 0.36602 Eigenvalues --- 0.37603 0.41284 0.41629 0.42204 0.42914 Eigenvalues --- 0.43498 0.45100 0.45733 0.46251 0.46977 Eigenvalues --- 0.47174 0.47329 0.47953 0.48088 0.48265 Eigenvalues --- 0.48656 0.49644 0.49990 0.51405 0.52735 Eigenvalues --- 0.53475 0.53926 0.55592 0.57478 0.61735 Eigenvalues --- 0.65608 0.66337 1.28980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.53241203D-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= 9.16695303D-04 Quartic linear search produced a step of -0.23654. Iteration 1 RMS(Cart)= 0.00005263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 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 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95424 0.00000 -0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 -0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 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1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25151 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06725 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 -0.00000 0.00000 0.00000 2.13278 A63 2.12404 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 -0.00000 0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 -0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 -0.00000 -0.00001 -0.00001 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00001 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13794 -0.00000 -0.00000 -0.00001 -0.00001 3.13793 D5 -2.88960 0.00000 -0.00001 0.00001 0.00000 -2.88960 D6 -0.81264 -0.00000 -0.00001 0.00001 0.00000 -0.81264 D7 1.30980 0.00000 -0.00001 0.00001 0.00000 1.30980 D8 3.02675 -0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01448 -0.00000 -0.00001 -0.00000 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0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13946 0.00000 0.00000 0.00001 0.00001 -3.13945 D87 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00023 0.00000 -0.00000 0.00001 0.00001 0.00024 D89 -3.07024 0.00000 0.00001 0.00007 0.00007 -3.07017 D90 0.07105 0.00000 0.00001 0.00007 0.00007 0.07112 D91 0.07333 0.00000 0.00001 0.00007 0.00008 0.07341 D92 -3.06856 0.00000 0.00001 0.00007 0.00008 -3.06849 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13460 -0.00000 -0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.944349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564408 2.599746 2 9 0 -3.557549 -0.955271 1.729935 3 9 0 -6.923247 -0.957185 -1.512690 4 8 0 -0.782800 0.323080 -1.210256 5 7 0 -2.190539 1.985939 0.815584 6 7 0 1.565205 -1.041314 0.233670 7 7 0 -1.982730 2.729252 -0.292277 8 7 0 -3.806367 3.454620 0.811076 9 7 0 8.667085 0.760934 -1.745539 10 6 0 -1.503987 -0.181543 -0.113314 11 6 0 -0.863011 -1.542951 0.272746 12 6 0 -1.380958 0.814012 1.059713 13 6 0 -2.968601 -0.394068 -0.487074 14 6 0 -0.774520 -2.470689 -0.935640 15 6 0 0.493454 -1.360934 0.887024 16 6 0 -3.929609 -0.773138 0.442984 17 6 0 -3.407208 -0.213284 -1.795958 18 6 0 2.658372 -0.932566 1.061919 19 6 0 -5.260545 -0.969079 0.133835 20 6 0 -4.733947 -0.399394 -2.159469 21 6 0 -3.286325 2.421610 1.449614 22 6 0 2.399051 -1.179750 2.382773 23 6 0 -5.637136 -0.774499 -1.182891 24 6 0 3.955782 -0.572925 0.480539 25 6 0 -2.976779 3.597021 -0.247089 26 6 0 5.120958 -0.528583 1.253770 27 6 0 4.037067 -0.265601 -0.881582 28 6 0 6.333034 -0.185194 0.687665 29 6 0 5.244443 0.078409 -1.459388 30 6 0 6.401133 0.120791 -0.675773 31 6 0 7.651158 0.474112 -1.265724 32 1 0 -1.516327 -1.984648 1.025800 33 1 0 -0.338637 1.115815 1.145239 34 1 0 -1.705243 0.377027 1.998942 35 1 0 -0.101518 -2.047675 -1.677046 36 1 0 -1.756197 -2.607064 -1.386136 37 1 0 -0.393849 -3.444361 -0.632696 38 1 0 -1.026856 1.259184 -1.300715 39 1 0 -2.679463 0.074622 -2.539652 40 1 0 -5.971755 -1.258796 0.891620 41 1 0 -5.066909 -0.258276 -3.176691 42 1 0 -3.653733 1.967967 2.354819 43 1 0 3.073766 -1.158497 3.221040 44 1 0 -3.098804 4.356350 -1.001138 45 1 0 5.085997 -0.768576 2.306829 46 1 0 3.137348 -0.299968 -1.477263 47 1 0 7.227819 -0.154602 1.292063 48 1 0 5.298332 0.314911 -2.512162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433344 0.000000 3 F 8.724080 4.673600 0.000000 4 O 4.518653 4.240063 6.279779 0.000000 5 N 4.941236 3.369788 6.039980 2.975039 0.000000 6 N 2.557699 5.337492 8.666641 3.075650 4.858858 7 N 5.852293 4.488330 6.283942 2.841158 1.350206 8 N 7.008623 4.511469 5.880378 4.799404 2.183563 9 N 9.328480 12.824428 15.686446 9.475155 11.222654 10 C 3.786660 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119183 6.344869 2.384911 3.809208 12 C 3.543402 2.883940 6.361710 2.398242 1.445141 13 C 4.970103 2.361554 4.124101 2.411435 2.822540 14 C 3.954053 4.140898 6.358500 2.807246 4.993338 15 C 1.743265 4.157606 7.805709 2.977131 4.290743 16 C 5.210181 1.351977 3.580559 3.719852 3.282636 17 C 6.197019 3.606253 3.605018 2.741943 3.624502 18 C 2.533469 6.251754 9.921523 4.310579 5.664829 19 C 6.520938 2.334078 2.340035 4.850408 4.315304 20 C 7.351553 4.101265 2.349997 4.127291 4.583631 21 C 5.785912 3.399334 5.780891 4.212644 1.338862 22 C 1.710311 5.996472 10.105909 5.029168 5.791546 23 C 7.462319 3.583562 1.340232 4.976947 4.846953 24 C 3.971400 7.626095 11.066792 5.110360 6.666131 25 C 6.972047 4.996927 6.157689 4.057083 2.083995 26 C 4.692372 8.702028 12.365269 6.453768 7.744212 27 C 4.963142 8.060636 11.000230 4.866795 6.836145 28 C 6.063410 9.975118 13.459811 7.382110 8.796674 29 C 6.277318 9.418882 12.211796 6.037349 8.005818 30 C 6.748411 10.301489 13.394086 7.206628 8.917384 31 C 8.171192 11.689834 14.646600 8.435493 10.172338 32 H 2.788439 2.392072 6.060890 3.296000 4.032904 33 H 3.236856 3.872036 7.397229 2.524691 2.072517 34 H 3.184708 2.297482 6.429560 3.339575 2.055346 35 H 4.386803 4.974436 6.910294 2.510482 5.181434 36 H 4.820694 3.960200 5.425543 3.092601 5.111937 37 H 3.909457 4.667611 7.042263 3.831249 5.900319 38 H 5.131464 4.526926 6.302749 0.971616 2.522112 39 H 6.390517 4.478961 4.486533 2.329454 3.892273 40 H 6.938970 2.573575 2.603270 5.817686 4.983140 41 H 8.298901 5.180632 2.589085 4.749572 5.408167 42 H 5.648172 2.990829 5.848407 4.863914 2.123794 43 H 2.442501 6.799929 11.062956 6.058429 6.586851 44 H 7.925274 5.990203 6.566711 4.655628 3.121582 45 H 4.421343 8.664788 12.603421 6.928519 7.922066 46 H 4.892423 7.452328 10.082101 3.978322 6.234493 47 H 6.760321 10.823907 14.448648 8.405939 9.670285 48 H 7.097916 9.901282 12.328186 6.218939 8.363577 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028557 2.251488 0.000000 9 N 7.589602 10.927250 13.014577 0.000000 10 C 3.206173 2.955326 4.401947 10.344231 0.000000 11 C 2.479798 4.452498 5.824849 10.010199 1.553488 12 C 3.578332 2.420361 3.594056 10.432421 1.543457 13 C 4.636140 3.281008 4.147222 11.760397 1.526419 14 C 2.980723 5.377088 6.881308 10.012153 2.539395 15 C 1.295252 4.924618 6.456299 8.845391 2.526145 16 C 5.505335 4.074025 4.245541 12.877100 2.557947 17 C 5.434143 3.598431 4.517684 12.113636 2.540580 18 C 1.375804 6.064865 7.816852 6.845027 4.389811 19 C 6.826862 4.960170 4.705571 14.159939 3.846170 20 C 6.768935 4.565525 4.953581 13.457538 3.829732 21 C 6.083396 2.197314 1.321093 12.484024 3.520778 22 C 2.309352 6.452612 7.902837 7.752255 4.739259 23 C 7.345172 5.140442 5.021262 14.397390 4.310279 24 C 2.448508 6.838680 8.751076 5.378752 5.505899 25 C 6.509601 1.320303 1.352112 12.077596 4.057655 26 C 3.734552 7.966564 9.785654 4.820137 6.773423 27 C 2.820570 6.749398 8.844467 4.820504 5.594692 28 C 4.865310 8.866015 10.773622 3.501918 7.877847 29 C 4.202025 7.785958 9.923254 3.501743 6.886276 30 C 5.056063 8.788646 10.840581 2.586256 7.930869 31 C 6.448529 9.942085 12.019626 1.159567 9.250655 32 H 3.318613 4.916880 5.905593 10.905064 2.132820 33 H 3.018076 2.715267 4.196049 9.464965 2.150613 34 H 3.977902 3.295398 3.911181 11.034206 2.194113 35 H 2.727923 5.317478 7.084625 9.207680 2.809737 36 H 4.013360 5.451983 6.765719 10.959807 2.750788 37 H 3.219179 6.383880 7.831073 10.051041 3.485419 38 H 3.790173 2.022805 4.123746 9.716924 1.926985 39 H 5.191708 3.547279 4.890979 11.394989 2.708224 40 H 7.568750 5.763545 5.187647 15.010981 4.704394 41 H 7.498577 5.172748 5.592571 13.845922 4.699423 42 H 6.386890 3.221633 2.148622 13.041181 3.915799 43 H 3.348712 7.281906 8.626993 7.722456 5.747015 44 H 7.239649 2.096558 2.144267 12.325473 4.891232 45 H 4.094917 8.304038 9.957249 5.620078 7.044827 46 H 2.438959 6.065935 8.218796 5.636973 4.839047 47 H 5.828521 9.780643 11.619428 3.483779 8.844221 48 H 4.828579 7.985663 10.188093 3.483553 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516101 2.524404 0.000000 14 C 1.526017 3.890818 3.054105 0.000000 15 C 1.500155 2.876392 3.848220 2.482221 0.000000 16 C 3.166325 3.065130 1.390050 3.838863 4.483989 17 C 3.538430 3.649093 1.392205 3.573104 4.871412 18 C 3.659986 4.400764 5.861073 4.259203 2.213810 19 C 4.436996 4.368965 2.443189 4.850055 5.816301 20 C 4.712487 4.803958 2.431744 4.633042 6.126287 21 C 4.793246 2.523255 3.432164 5.994430 5.376883 22 C 3.901945 4.473706 6.137182 4.769690 2.429278 23 C 5.049917 5.066329 2.783877 5.155892 6.497121 24 C 4.919847 5.544352 6.993950 5.289880 3.574060 25 C 5.581896 3.464031 3.998306 6.491622 6.157114 26 C 6.148109 6.641923 8.275844 6.581942 4.716048 27 C 5.193733 5.855697 7.017942 5.293081 4.109125 28 C 7.334761 7.787330 9.377849 7.640414 5.960101 29 C 6.552105 7.126213 8.283882 6.557448 5.490833 30 C 7.512357 8.003337 9.385765 7.633694 6.287966 31 C 8.884060 9.332862 10.683600 8.931566 7.696392 32 H 1.090417 2.802137 2.632077 2.152618 2.108910 33 H 2.846972 1.088500 3.443966 4.169300 2.625516 34 H 2.715772 1.085481 2.893257 4.193746 3.015151 35 H 2.153209 4.161259 3.517188 1.086993 2.720306 36 H 2.163795 4.222173 2.678729 1.088685 3.432350 37 H 2.157614 4.687470 3.994351 1.088450 2.727182 38 H 3.217854 2.428000 2.676869 3.756182 3.736651 39 H 3.718283 3.897209 2.125170 3.560937 4.885727 40 H 5.153932 5.039862 3.415771 5.640818 6.466018 41 H 5.587644 5.716918 3.413998 5.323691 6.974760 42 H 4.944664 2.859094 3.758320 6.230462 5.516807 43 H 4.933402 5.329793 7.130544 5.814563 3.485200 44 H 6.436094 4.443676 4.779925 7.212146 7.011192 45 H 6.334654 6.773580 8.533621 6.910604 4.843365 46 H 4.539869 5.300216 6.186432 4.506450 3.702118 47 H 8.272125 8.666213 10.353243 8.623477 6.853537 48 H 7.012098 7.590804 8.540832 6.864730 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618911 6.743596 0.000000 19 C 1.380347 2.780321 7.973200 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410797 4.182226 6.836682 4.138307 4.804077 22 C 6.631746 7.218621 1.368577 7.985707 8.492383 23 C 2.357779 2.379788 8.595324 1.383275 1.382085 24 C 7.888022 7.715271 1.466499 9.231351 9.083564 25 C 4.525746 4.135539 7.347489 5.119566 4.766148 26 C 9.090102 9.062553 2.502867 10.451024 10.430055 27 C 8.091971 7.500403 2.474437 9.379314 8.864625 28 C 10.282382 10.051939 3.768524 11.633240 11.429353 29 C 9.407836 8.663107 3.750576 10.676627 10.014323 30 C 10.429523 9.877751 4.258802 11.740443 11.245530 31 C 11.772404 11.092390 5.685471 13.067274 12.447996 32 H 2.762491 3.830858 4.305380 3.980722 4.797087 33 H 4.117813 4.453456 3.631098 5.440119 5.704007 34 H 2.948167 4.200764 4.651255 4.234478 5.202716 35 H 4.557768 3.782422 4.045046 5.572990 4.940542 36 H 3.381226 2.936661 5.318396 4.156172 3.786667 37 H 4.560057 4.568738 4.300800 5.513558 5.517183 38 H 3.949277 2.842446 4.895581 4.994718 4.151007 39 H 3.343304 1.079622 6.517532 3.859900 2.142460 40 H 2.146509 3.859154 8.637970 1.078886 3.402923 41 H 3.828914 2.159411 8.837446 3.391507 1.079593 42 H 3.353338 4.695485 7.065928 4.017568 5.210571 43 H 7.544094 8.250256 2.210294 8.889739 9.512439 44 H 5.393271 4.648484 8.085414 5.858453 5.160670 45 H 9.206252 9.448584 2.733140 10.574168 10.794230 46 H 7.338469 6.552885 2.660271 8.577177 7.901429 47 H 11.206771 11.074435 4.640910 12.568377 12.452182 48 H 9.750469 8.750907 4.615154 10.960831 10.063858 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761461 8.801050 0.000000 24 C 7.896484 2.531826 9.738157 0.000000 25 C 2.087154 7.657237 5.202250 8.122703 0.000000 26 C 8.912037 3.017854 11.033330 1.399102 9.211218 27 C 8.141722 3.764940 9.692263 1.398723 8.032214 28 C 9.995402 4.397585 12.129766 2.417553 10.092153 29 C 9.312726 4.943826 10.918454 2.418304 9.024344 30 C 10.181251 5.202189 12.082161 2.792497 10.010654 31 C 11.436535 6.605408 13.347084 4.219185 11.123994 32 H 4.767349 4.221306 4.829476 5.677522 5.908316 33 H 3.238303 3.781011 6.088314 4.662157 3.880046 34 H 2.642329 4.406371 5.187471 5.937605 4.126721 35 H 6.316131 4.846470 5.701599 4.826153 6.494190 36 H 5.972465 5.788608 4.296660 6.344202 6.424790 37 H 6.863822 4.692740 5.909563 5.329515 7.510079 38 H 3.744428 5.590467 5.040280 5.599659 3.221461 39 H 4.668070 7.182968 3.362980 7.318972 4.213257 40 H 4.590019 8.502952 2.156412 9.959689 5.817688 41 H 5.635155 9.354000 2.137027 9.740806 5.273948 42 H 1.077114 6.822397 4.895958 8.238554 3.143566 43 H 7.510384 1.076282 9.768412 2.937889 8.441089 44 H 3.128030 8.504450 5.727283 8.732715 1.077061 45 H 9.000437 2.719284 11.276691 2.156617 9.517841 46 H 7.565525 4.027279 8.792235 2.139469 7.354075 47 H 10.826307 5.055450 13.115515 3.397027 10.980779 48 H 9.686599 5.882196 11.069699 3.398080 9.185874 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118285 8.060077 7.492688 8.367461 33 H 5.702895 5.016283 6.812723 6.247485 7.051997 34 H 6.926213 6.456354 8.163910 7.768355 8.540087 35 H 6.178316 4.575636 7.103813 5.757335 6.927429 36 H 7.654048 6.268886 8.694927 7.498405 8.630634 37 H 6.517178 5.458889 7.590551 6.699526 7.673587 38 H 6.893267 5.305088 7.759373 6.383463 7.540657 39 H 8.694854 6.926523 9.576439 7.997203 9.270027 40 H 11.122619 10.213090 12.353221 11.537697 12.547842 41 H 11.112817 9.388821 12.037329 10.458798 11.743691 42 H 9.189139 8.637795 10.351377 9.863880 10.662873 43 H 2.908254 4.307751 4.241242 5.305486 5.281392 44 H 9.824036 8.502787 10.603643 9.387254 10.406471 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399788 2.152122 48 H 3.863313 2.141630 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764189 0.000000 33 H 8.370266 3.318748 0.000000 34 H 9.910081 2.561289 1.772633 0.000000 35 H 8.162879 3.051399 4.246080 4.686577 0.000000 36 H 9.899822 2.502474 4.719869 4.512887 1.770736 37 H 8.970914 2.478171 4.894825 4.821647 1.768292 38 H 8.713524 4.021778 2.544974 3.482261 3.454446 39 H 10.416536 4.278543 4.487981 4.651816 3.448773 40 H 13.901111 4.516160 6.118424 4.701618 6.456010 41 H 12.881670 5.766101 6.551623 6.204159 5.486892 42 H 11.964134 4.685932 3.630303 2.540542 6.708170 43 H 6.614302 5.154664 4.596297 5.166264 5.904601 44 H 11.432562 6.842585 4.767235 5.174699 7.102965 45 H 4.570280 6.834512 5.858914 6.894065 6.664658 46 H 4.584586 5.546185 4.578694 5.999417 3.685736 47 H 2.667728 8.937565 7.673772 8.976742 8.131330 48 H 2.667347 8.015281 6.767087 8.330905 5.952950 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935367 4.792732 0.000000 39 H 3.061774 4.609095 2.381021 0.000000 40 H 4.977644 6.181689 5.966455 4.938707 0.000000 41 H 4.436633 6.201656 4.705741 2.493299 4.286134 42 H 6.206956 6.988947 4.556948 5.337584 4.233932 43 H 6.830297 5.665757 6.565558 8.234428 9.341184 44 H 7.102109 8.264601 3.738335 4.569033 6.585305 45 H 7.989596 6.769737 7.381948 9.192482 11.158719 46 H 5.410894 4.803108 4.450025 5.924887 9.460799 47 H 9.690194 8.521563 8.767038 10.624915 13.251731 48 H 7.718306 7.075693 6.509014 7.981460 11.877591 41 42 43 44 45 41 H 0.000000 42 H 6.127873 0.000000 43 H 10.392880 7.468893 0.000000 44 H 5.468202 4.156292 9.291984 0.000000 45 H 11.550363 9.158266 2.244302 10.207766 0.000000 46 H 8.378522 8.120786 4.776522 7.797281 4.282076 47 H 13.082081 11.137456 4.688808 11.499853 2.448289 48 H 10.402325 10.322769 6.323704 9.440780 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 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 3115.4012940236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614778816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003318 -0.000002065 2 9 0.000000428 -0.000003398 -0.000000693 3 9 0.000000024 0.000000022 -0.000000635 4 8 -0.000000266 0.000001557 0.000000263 5 7 -0.000000766 -0.000001713 0.000003283 6 7 0.000000098 -0.000000107 -0.000000990 7 7 -0.000000678 -0.000000013 0.000003638 8 7 -0.000000871 -0.000002642 0.000005091 9 7 -0.000000749 0.000004758 0.000000494 10 6 -0.000000131 -0.000000484 0.000000219 11 6 0.000000507 -0.000000491 -0.000001838 12 6 -0.000000075 -0.000001907 0.000001428 13 6 -0.000000119 -0.000000279 -0.000000092 14 6 0.000000550 0.000000952 -0.000003119 15 6 0.000000750 -0.000000624 -0.000002077 16 6 0.000000458 -0.000001666 -0.000000763 17 6 -0.000000159 0.000001439 0.000000077 18 6 0.000000361 -0.000000586 -0.000001222 19 6 -0.000000021 -0.000001712 -0.000000862 20 6 -0.000000002 0.000001434 0.000000025 21 6 -0.000000477 -0.000002852 0.000003610 22 6 0.000000588 -0.000002550 -0.000001543 23 6 0.000000242 -0.000000052 -0.000000197 24 6 0.000000196 0.000000437 -0.000001088 25 6 -0.000000952 -0.000000480 0.000005293 26 6 0.000000441 -0.000000093 -0.000001208 27 6 -0.000000078 0.000002356 -0.000000781 28 6 -0.000000315 0.000000825 -0.000000549 29 6 -0.000000115 0.000003345 0.000000185 30 6 -0.000000166 0.000002823 -0.000000556 31 6 0.000000193 0.000003951 -0.000000072 32 1 0.000000551 -0.000001900 -0.000002225 33 1 -0.000000209 -0.000001615 0.000001535 34 1 -0.000000021 -0.000003134 0.000000716 35 1 0.000000358 0.000002232 -0.000002569 36 1 0.000000623 0.000001281 -0.000003175 37 1 0.000000937 0.000000721 -0.000004500 38 1 -0.000000415 0.000001447 0.000001976 39 1 -0.000000190 0.000002628 0.000000555 40 1 0.000000535 -0.000002912 -0.000000938 41 1 -0.000000367 0.000002773 0.000000259 42 1 -0.000000540 -0.000004064 0.000003092 43 1 0.000000638 -0.000003323 -0.000001717 44 1 -0.000001410 0.000000459 0.000006206 45 1 0.000000390 -0.000001634 -0.000001246 46 1 -0.000000075 0.000002847 -0.000000523 47 1 0.000000207 0.000000388 -0.000000690 48 1 -0.000000343 0.000004875 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000099 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= 1.82D-12 DEPred=-6.94D-11 R=-2.62D-02 Trust test=-2.62D-02 RLast= 1.83D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00097 0.00268 0.00331 0.00432 0.00649 Eigenvalues --- 0.00804 0.01001 0.01348 0.01374 0.01603 Eigenvalues --- 0.01746 0.01860 0.01917 0.02110 0.02121 Eigenvalues --- 0.02180 0.02187 0.02202 0.02224 0.02228 Eigenvalues --- 0.02235 0.02242 0.02256 0.02260 0.02285 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02426 Eigenvalues --- 0.02500 0.02507 0.02539 0.03210 0.03992 Eigenvalues --- 0.04476 0.04941 0.05127 0.05184 0.05560 Eigenvalues --- 0.05673 0.05748 0.05996 0.06303 0.06332 Eigenvalues --- 0.07469 0.08097 0.08297 0.09302 0.12698 Eigenvalues --- 0.15140 0.15466 0.15889 0.15973 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16021 0.16054 0.16097 0.16553 0.17056 Eigenvalues --- 0.18044 0.19396 0.20161 0.21869 0.22201 Eigenvalues --- 0.22741 0.22832 0.23135 0.23945 0.24023 Eigenvalues --- 0.24419 0.24541 0.24780 0.24960 0.25068 Eigenvalues --- 0.25134 0.25623 0.25884 0.26940 0.27638 Eigenvalues --- 0.28268 0.29303 0.29623 0.30032 0.31354 Eigenvalues --- 0.32121 0.33109 0.33610 0.34579 0.34961 Eigenvalues --- 0.34980 0.35029 0.35328 0.35370 0.35867 Eigenvalues --- 0.35934 0.35951 0.35981 0.36023 0.36064 Eigenvalues --- 0.36154 0.36305 0.36389 0.36490 0.36670 Eigenvalues --- 0.37831 0.41221 0.41672 0.42214 0.42916 Eigenvalues --- 0.43506 0.45124 0.45654 0.46223 0.46812 Eigenvalues --- 0.47201 0.47377 0.47937 0.48080 0.48212 Eigenvalues --- 0.48512 0.49762 0.50418 0.51087 0.52707 Eigenvalues --- 0.53511 0.53878 0.55707 0.57470 0.61276 Eigenvalues --- 0.65171 0.66759 1.28665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.00069189D-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: 0.48214 0.51786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 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0.00001 -0.81263 D7 1.30980 0.00000 -0.00000 0.00001 0.00001 1.30980 D8 3.02676 0.00000 -0.00001 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00001 -0.00001 0.00000 0.01447 D10 -1.01141 -0.00000 -0.00000 -0.00001 -0.00001 -1.01142 D11 1.06436 -0.00000 -0.00000 -0.00001 -0.00001 1.06435 D12 3.13149 -0.00000 -0.00000 -0.00001 -0.00001 3.13149 D13 1.97101 -0.00000 -0.00002 0.00000 -0.00001 1.97100 D14 -2.23641 -0.00000 -0.00002 0.00000 -0.00001 -2.23642 D15 -0.16927 -0.00000 -0.00002 0.00000 -0.00001 -0.16928 D16 -0.02083 0.00000 -0.00001 0.00001 0.00000 -0.02083 D17 3.12723 -0.00000 -0.00000 0.00000 0.00000 3.12723 D18 -3.01609 0.00000 0.00001 -0.00000 0.00000 -3.01608 D19 0.13198 -0.00000 0.00001 -0.00001 0.00001 0.13198 D20 -0.00463 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 -0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13625 0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13945 0.00000 -0.00001 0.00000 -0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07017 -0.00000 -0.00004 0.00000 -0.00004 -3.07021 D90 0.07112 -0.00000 -0.00004 0.00000 -0.00004 0.07109 D91 0.07341 -0.00000 -0.00004 -0.00000 -0.00004 0.07337 D92 -3.06849 -0.00000 -0.00004 -0.00000 -0.00004 -3.06853 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00257 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 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 -0.00000 0.00000 -0.00000 0.00737 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.923787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599743 2 9 0 -3.557549 -0.955305 1.729926 3 9 0 -6.923243 -0.957190 -1.512704 4 8 0 -0.782804 0.323103 -1.210244 5 7 0 -2.190554 1.985936 0.815605 6 7 0 1.565210 -1.041310 0.233664 7 7 0 -1.982737 2.729264 -0.292245 8 7 0 -3.806394 3.454605 0.811092 9 7 0 8.667104 0.760881 -1.745549 10 6 0 -1.503991 -0.181536 -0.113309 11 6 0 -0.863007 -1.542943 0.272740 12 6 0 -1.380971 0.814010 1.059727 13 6 0 -2.968602 -0.394065 -0.487074 14 6 0 -0.774512 -2.470670 -0.935654 15 6 0 0.493458 -1.360922 0.887019 16 6 0 -3.929609 -0.773155 0.442977 17 6 0 -3.407209 -0.213262 -1.795955 18 6 0 2.658375 -0.932554 1.061915 19 6 0 -5.260544 -0.969099 0.133824 20 6 0 -4.733946 -0.399375 -2.159471 21 6 0 -3.286352 2.421591 1.449625 22 6 0 2.399050 -1.179724 2.382771 23 6 0 -5.637133 -0.774501 -1.182900 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976793 3.597025 -0.247061 26 6 0 5.120954 -0.528531 1.253777 27 6 0 4.037086 -0.265662 -0.881599 28 6 0 6.333033 -0.185156 0.687670 29 6 0 5.244465 0.078334 -1.459407 30 6 0 6.401145 0.120765 -0.675781 31 6 0 7.651174 0.474072 -1.265734 32 1 0 -1.516319 -1.984650 1.025792 33 1 0 -0.338651 1.115816 1.145261 34 1 0 -1.705258 0.377016 1.998952 35 1 0 -0.101517 -2.047645 -1.677059 36 1 0 -1.756190 -2.607050 -1.386147 37 1 0 -0.393832 -3.444342 -0.632719 38 1 0 -1.026860 1.259208 -1.300691 39 1 0 -2.679464 0.074660 -2.539644 40 1 0 -5.971752 -1.258833 0.891604 41 1 0 -5.066908 -0.258243 -3.176691 42 1 0 -3.653769 1.967937 2.354820 43 1 0 3.073763 -1.158466 3.221040 44 1 0 -3.098814 4.356362 -1.001102 45 1 0 5.085983 -0.768472 2.306847 46 1 0 3.137375 -0.300067 -1.477290 47 1 0 7.227810 -0.154525 1.292078 48 1 0 5.298364 0.314786 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518639 4.240063 6.279779 0.000000 5 N 4.941215 3.369801 6.039979 2.975036 0.000000 6 N 2.557699 5.337496 8.666644 3.075657 4.858873 7 N 5.852267 4.488347 6.283952 2.841157 1.350206 8 N 7.008604 4.511484 5.880366 4.799396 2.183563 9 N 9.328481 12.824444 15.686456 9.475176 11.222701 10 C 3.786648 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344870 2.384911 3.809209 12 C 3.543381 2.883945 6.361708 2.398242 1.445141 13 C 4.970096 2.361554 4.124102 2.411435 2.822540 14 C 3.954062 4.140887 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805710 2.977128 4.290744 16 C 5.210175 1.351978 3.580559 3.719852 3.282643 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251758 9.921526 4.310579 5.664836 19 C 6.520934 2.334078 2.340035 4.850408 4.315309 20 C 7.351550 4.101264 2.349997 4.127291 4.583625 21 C 5.785895 3.399345 5.780876 4.212637 1.338861 22 C 1.710311 5.996470 10.105909 5.029159 5.791536 23 C 7.462315 3.583561 1.340232 4.976947 4.846952 24 C 3.971400 7.626102 11.066796 5.110366 6.666150 25 C 6.972023 4.996946 6.157694 4.057078 2.083995 26 C 4.692372 8.702028 12.365268 6.453762 7.744204 27 C 4.963143 8.060655 11.000241 4.866825 6.836205 28 C 6.063410 9.975121 13.459812 7.382109 8.796678 29 C 6.277319 9.418902 12.211808 6.037380 8.005881 30 C 6.748412 10.301503 13.394094 7.206644 8.917421 31 C 8.171194 11.689850 14.646609 8.435512 10.172381 32 H 2.788439 2.392065 6.060896 3.296001 4.032905 33 H 3.236827 3.872038 7.397228 2.524692 2.072517 34 H 3.184693 2.297485 6.429556 3.339575 2.055346 35 H 4.386812 4.974426 6.910286 2.510481 5.181431 36 H 4.820700 3.960186 5.425541 3.092607 5.111938 37 H 3.909472 4.667602 7.042266 3.831249 5.900320 38 H 5.131442 4.526930 6.302754 0.971616 2.522108 39 H 6.390512 4.478961 4.486533 2.329453 3.892262 40 H 6.938966 2.573575 2.603271 5.817686 4.983147 41 H 8.298898 5.180632 2.589085 4.749572 5.408158 42 H 5.648162 2.990835 5.848382 4.863908 2.123795 43 H 2.442500 6.799926 11.062955 6.058418 6.586837 44 H 7.925249 5.990222 6.566721 4.655624 3.121583 45 H 4.421344 8.664779 12.603416 6.928501 7.922030 46 H 4.892425 7.452355 10.082118 3.978373 6.234582 47 H 6.760321 10.823906 14.448646 8.405931 9.670274 48 H 7.097917 9.901308 12.328203 6.218982 8.363664 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589603 10.927293 13.014634 0.000000 10 C 3.206181 2.955329 4.401942 10.344251 0.000000 11 C 2.479799 4.452500 5.824846 10.010200 1.553488 12 C 3.578348 2.420362 3.594056 10.432459 1.543457 13 C 4.636145 3.281017 4.147215 11.760413 1.526419 14 C 2.980718 5.377090 6.881302 10.012141 2.539395 15 C 1.295252 4.924614 6.456298 8.845392 2.526145 16 C 5.505339 4.074040 4.245544 12.877115 2.557946 17 C 5.434148 3.598433 4.517664 12.113650 2.540579 18 C 1.375804 6.064865 7.816861 6.845028 4.389814 19 C 6.826866 4.960186 4.705571 14.159952 3.846170 20 C 6.768940 4.565529 4.953560 13.457550 3.829731 21 C 6.083412 2.197314 1.321093 12.484078 3.520774 22 C 2.309352 6.452593 7.902830 7.752256 4.739254 23 C 7.345175 5.140452 5.021250 14.397402 4.310279 24 C 2.448508 6.838692 8.751098 5.378753 5.505907 25 C 6.509612 1.320303 1.352112 12.077645 4.057655 26 C 3.734553 7.966545 9.785647 4.820137 6.773421 27 C 2.820569 6.749458 8.844533 4.820505 5.594719 28 C 4.865311 8.866009 10.773628 3.501918 7.877850 29 C 4.202024 7.786022 9.923327 3.501743 6.886303 30 C 5.056064 8.788677 10.840624 2.586256 7.930885 31 C 6.448530 9.942123 12.019678 1.159567 9.250673 32 H 3.318611 4.916884 5.905593 10.905062 2.132820 33 H 3.018094 2.715263 4.196050 9.465009 2.150613 34 H 3.977920 3.295398 3.911181 11.034244 2.194113 35 H 2.727921 5.317477 7.084615 9.207672 2.809735 36 H 4.013357 5.451990 6.765712 10.959798 2.750790 37 H 3.219166 6.383882 7.831069 10.051012 3.485419 38 H 3.790179 2.022803 4.123737 9.716952 1.926986 39 H 5.191714 3.547274 4.890954 11.395003 2.708224 40 H 7.568752 5.763563 5.187654 15.010994 4.704393 41 H 7.498581 5.172749 5.592544 13.845933 4.699423 42 H 6.386909 3.221633 2.148622 13.041239 3.915794 43 H 3.348711 7.281882 8.626983 7.722459 5.747008 44 H 7.239658 2.096558 2.144267 12.325523 4.891233 45 H 4.094920 8.303990 9.957210 5.620077 7.044814 46 H 2.438957 6.066030 8.218892 5.636974 4.839088 47 H 5.828522 9.780619 11.619416 3.483779 8.844218 48 H 4.828578 7.985756 10.188194 3.483554 7.230008 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848220 2.482221 0.000000 16 C 3.166323 3.065131 1.390050 3.838856 4.483989 17 C 3.538434 3.649089 1.392205 3.573108 4.871413 18 C 3.659987 4.400773 5.861075 4.259202 2.213810 19 C 4.436995 4.368966 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376885 22 C 3.901945 4.473699 6.137178 4.769694 2.429278 23 C 5.049918 5.066327 2.783876 5.155890 6.497122 24 C 4.919847 5.544370 6.993957 5.289874 3.574060 25 C 5.581896 3.464032 3.998309 6.491620 6.157111 26 C 6.148110 6.641920 8.275842 6.581948 4.716049 27 C 5.193732 5.855747 7.017962 5.293058 4.109125 28 C 7.334762 7.787337 9.377850 7.640416 5.960101 29 C 6.552105 7.126265 8.283903 6.557425 5.490833 30 C 7.512358 8.003369 9.385778 7.633684 6.287966 31 C 8.884061 9.332897 10.683615 8.931554 7.696393 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846970 1.088500 3.443965 4.169301 2.625515 34 H 2.715775 1.085481 2.893255 4.193747 3.015157 35 H 2.153209 4.161259 3.517182 1.086993 2.720308 36 H 2.163795 4.222173 2.678728 1.088685 3.432351 37 H 2.157614 4.687471 3.994351 1.088450 2.727182 38 H 3.217854 2.427998 2.676872 3.756185 3.736646 39 H 3.718288 3.897204 2.125170 3.560946 4.885729 40 H 5.153930 5.039863 3.415771 5.640809 6.466017 41 H 5.587649 5.716914 3.413998 5.323697 6.974762 42 H 4.944662 2.859095 3.758306 6.230455 5.516813 43 H 4.933401 5.329783 7.130539 5.814568 3.485200 44 H 6.436095 4.443677 4.779931 7.212145 7.011188 45 H 6.334657 6.773555 8.533611 6.910622 4.843367 46 H 4.539868 5.300290 6.186462 4.506412 3.702117 47 H 8.272126 8.666208 10.353240 8.623485 6.853537 48 H 7.012097 7.590873 8.540861 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182207 6.836694 4.138303 4.804056 22 C 6.631744 7.218618 1.368577 7.985706 8.492381 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083568 25 C 4.525758 4.135532 7.347491 5.119579 4.766142 26 C 9.090101 9.062551 2.502867 10.451024 10.430053 27 C 8.091988 7.500421 2.474437 9.379329 8.864639 28 C 10.282384 10.051940 3.768524 11.633242 11.429353 29 C 9.407854 8.663126 3.750576 10.676643 10.014338 30 C 10.429535 9.877762 4.258803 11.740454 11.245539 31 C 11.772417 11.092403 5.685472 13.067286 12.448007 32 H 2.762491 3.830866 4.305378 3.980724 4.797094 33 H 4.117814 4.453453 3.631107 5.440120 5.704004 34 H 2.948166 4.200760 4.651269 4.234476 5.202711 35 H 4.557759 3.782419 4.045048 5.572980 4.940538 36 H 3.381216 2.936670 5.318396 4.156163 3.786673 37 H 4.560053 4.568745 4.300794 5.513556 5.517190 38 H 3.949282 2.842449 4.895578 4.994724 4.151010 39 H 3.343304 1.079622 6.517534 3.859901 2.142460 40 H 2.146509 3.859155 8.637972 1.078886 3.402923 41 H 3.828914 2.159412 8.837448 3.391507 1.079592 42 H 3.353329 4.695461 7.065947 4.017553 5.210544 43 H 7.544091 8.250251 2.210295 8.889737 9.512435 44 H 5.393286 4.648480 8.085413 5.858470 5.160669 45 H 9.206244 9.448574 2.733141 10.574162 10.794222 46 H 7.338494 6.552912 2.660272 8.577198 7.901451 47 H 11.206769 11.074431 4.640910 12.568376 12.452178 48 H 9.750494 8.750933 4.615154 10.960853 10.063880 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761446 8.801049 0.000000 24 C 7.896509 2.531826 9.738161 0.000000 25 C 2.087155 7.657222 5.202255 8.122718 0.000000 26 C 8.912036 3.017854 11.033329 1.399103 9.211202 27 C 8.141786 3.764942 9.692276 1.398723 8.032278 28 C 9.995413 4.397585 12.129767 2.417553 10.092149 29 C 9.312796 4.943827 10.918469 2.418305 9.024414 30 C 10.181295 5.202190 12.082170 2.792498 10.010690 31 C 11.436586 6.605410 13.347094 4.219186 11.124038 32 H 4.767349 4.221305 4.829481 5.677520 5.908319 33 H 3.238306 3.780998 6.088312 4.662179 3.880045 34 H 2.642330 4.406371 5.187467 5.937627 4.126722 35 H 6.316123 4.846477 5.701591 4.826151 6.494183 36 H 5.972457 5.788612 4.296658 6.344199 6.424792 37 H 6.863818 4.692746 5.909565 5.329500 7.510078 38 H 3.744420 5.590451 5.040285 5.599665 3.221455 39 H 4.668048 7.182964 3.362980 7.318977 4.213241 40 H 4.590020 8.502951 2.156412 9.959694 5.817705 41 H 5.635130 9.353998 2.137027 9.740809 5.273937 42 H 1.077114 6.822402 4.895934 8.238584 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441069 44 H 3.128030 8.504432 5.727292 8.732727 1.077061 45 H 9.000407 2.719283 11.276684 2.156618 9.517792 46 H 7.565615 4.027281 8.792255 2.139469 7.354172 47 H 10.826301 5.055449 13.115512 3.397027 10.980756 48 H 9.686691 5.882198 11.069719 3.398080 9.185976 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702890 5.016345 6.812730 6.247548 7.052034 34 H 6.926217 6.456401 8.163922 7.768404 8.540119 35 H 6.178326 4.575615 7.103819 5.757316 6.927422 36 H 7.654055 6.268868 8.694930 7.498388 8.630627 37 H 6.517184 5.458844 7.590549 6.699481 7.673562 38 H 6.893253 5.305130 7.759368 6.383507 7.540678 39 H 8.694850 6.926542 9.576438 7.997223 9.270037 40 H 11.122619 10.213103 12.353223 11.537712 12.547852 41 H 11.112815 9.388834 12.037329 10.458813 11.743699 42 H 9.189147 8.637860 10.351396 9.863949 10.662921 43 H 2.908253 4.307753 4.241242 5.305488 5.281394 44 H 9.824015 8.502850 10.603635 9.387325 10.406505 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370308 3.318744 0.000000 34 H 9.910117 2.561289 1.772633 0.000000 35 H 8.162872 3.051399 4.246082 4.686579 0.000000 36 H 9.899814 2.502473 4.719871 4.512886 1.770736 37 H 8.970886 2.478172 4.894824 4.821649 1.768291 38 H 8.713549 4.021779 2.544970 3.482260 3.454445 39 H 10.416548 4.278551 4.487977 4.651811 3.448775 40 H 13.901122 4.516160 6.118425 4.701616 6.455998 41 H 12.881680 5.766110 6.551620 6.204154 5.486891 42 H 11.964188 4.685931 3.630309 2.540545 6.708162 43 H 6.614304 5.154663 4.596280 5.166260 5.904610 44 H 11.432605 6.842589 4.767233 5.174700 7.102959 45 H 4.570280 6.834514 5.858881 6.894048 6.664679 46 H 4.584586 5.546180 4.578784 5.999483 3.685697 47 H 2.667728 8.937565 7.673765 8.976743 8.131342 48 H 2.667348 8.015276 6.767168 8.330967 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935375 4.792733 0.000000 39 H 3.061791 4.609106 2.381021 0.000000 40 H 4.977631 6.181683 5.966460 4.938707 0.000000 41 H 4.436643 6.201667 4.705744 2.493299 4.286134 42 H 6.206944 6.988944 4.556941 5.337560 4.233921 43 H 6.830301 5.665765 6.565539 8.234422 9.341182 44 H 7.102114 8.264601 3.738331 4.569020 6.585327 45 H 7.989612 6.769764 7.381915 9.192471 11.158713 46 H 5.410865 4.803039 4.450098 5.924917 9.460819 47 H 9.690203 8.521571 8.767021 10.624910 13.251729 48 H 7.718280 7.075631 6.509080 7.981489 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392877 7.468896 0.000000 44 H 5.468195 4.156292 9.291960 0.000000 45 H 11.550356 9.158247 2.244298 10.207711 0.000000 46 H 8.378543 8.120871 4.776526 7.797381 4.282076 47 H 13.082078 11.137460 4.688806 11.499824 2.448288 48 H 10.402346 10.322858 6.323707 9.440887 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008514667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610353172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000438 -0.000003324 -0.000002042 2 9 0.000000406 -0.000003361 -0.000000655 3 9 0.000000212 0.000000024 -0.000000523 4 8 -0.000000216 0.000001400 0.000000412 5 7 -0.000000473 -0.000001709 0.000002863 6 7 0.000000126 -0.000000107 -0.000001084 7 7 -0.000000597 -0.000000177 0.000003656 8 7 -0.000000889 -0.000002268 0.000005088 9 7 -0.000000533 0.000004854 0.000000356 10 6 0.000000003 -0.000000296 0.000000050 11 6 0.000000494 -0.000000540 -0.000001695 12 6 -0.000000164 -0.000001618 0.000001395 13 6 -0.000000039 -0.000000221 -0.000000102 14 6 0.000000548 0.000000867 -0.000003167 15 6 0.000000641 -0.000000776 -0.000002049 16 6 0.000000260 -0.000001764 -0.000000655 17 6 -0.000000308 0.000001395 -0.000000093 18 6 0.000000270 -0.000000573 -0.000001241 19 6 0.000000160 -0.000001692 -0.000000731 20 6 0.000000045 0.000001450 0.000000115 21 6 -0.000000694 -0.000002788 0.000003681 22 6 0.000000729 -0.000002533 -0.000001612 23 6 -0.000000001 -0.000000016 -0.000000517 24 6 0.000000283 0.000000474 -0.000000924 25 6 -0.000001108 -0.000000774 0.000005552 26 6 0.000000456 -0.000000159 -0.000001117 27 6 -0.000000052 0.000002415 -0.000000922 28 6 -0.000000140 0.000000813 -0.000000487 29 6 -0.000000180 0.000003402 0.000000037 30 6 -0.000000113 0.000002838 -0.000000546 31 6 -0.000000191 0.000003792 0.000000194 32 1 0.000000517 -0.000001843 -0.000002343 33 1 -0.000000280 -0.000001579 0.000001618 34 1 0.000000008 -0.000003183 0.000000695 35 1 0.000000404 0.000002248 -0.000002611 36 1 0.000000645 0.000001316 -0.000003134 37 1 0.000000923 0.000000757 -0.000004468 38 1 -0.000000452 0.000001429 0.000001998 39 1 -0.000000229 0.000002611 0.000000598 40 1 0.000000466 -0.000002914 -0.000000943 41 1 -0.000000335 0.000002758 0.000000250 42 1 -0.000000509 -0.000004154 0.000003125 43 1 0.000000677 -0.000003357 -0.000001718 44 1 -0.000001345 0.000000377 0.000006228 45 1 0.000000379 -0.000001637 -0.000001312 46 1 -0.000000044 0.000002876 -0.000000509 47 1 0.000000164 0.000000363 -0.000000717 48 1 -0.000000361 0.000004903 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000307 RMS 0.000000072 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= -1.10D-10 DEPred=-2.92D-11 R= 3.76D+00 Trust test= 3.76D+00 RLast= 1.00D-04 DXMaxT set to 2.52D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00094 0.00261 0.00361 0.00432 0.00636 Eigenvalues --- 0.00801 0.00998 0.01359 0.01387 0.01604 Eigenvalues --- 0.01735 0.01860 0.01919 0.02110 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02224 0.02228 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02285 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02417 Eigenvalues --- 0.02504 0.02505 0.02539 0.03216 0.03981 Eigenvalues --- 0.04515 0.04935 0.05104 0.05163 0.05551 Eigenvalues --- 0.05670 0.05748 0.06018 0.06279 0.06347 Eigenvalues --- 0.07485 0.08060 0.08359 0.09272 0.12749 Eigenvalues --- 0.15171 0.15368 0.15735 0.15975 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16023 0.16057 0.16093 0.16644 0.17036 Eigenvalues --- 0.17926 0.19329 0.20315 0.21872 0.22180 Eigenvalues --- 0.22630 0.22825 0.23125 0.23919 0.24039 Eigenvalues --- 0.24419 0.24569 0.24730 0.24964 0.25074 Eigenvalues --- 0.25153 0.25601 0.25911 0.26895 0.27662 Eigenvalues --- 0.28072 0.29306 0.29505 0.30093 0.31260 Eigenvalues --- 0.32224 0.33106 0.33685 0.34587 0.34968 Eigenvalues --- 0.34981 0.35029 0.35282 0.35371 0.35851 Eigenvalues --- 0.35935 0.35940 0.35976 0.36022 0.36067 Eigenvalues --- 0.36156 0.36296 0.36393 0.36488 0.36736 Eigenvalues --- 0.38027 0.41338 0.41612 0.42225 0.42917 Eigenvalues --- 0.43512 0.45100 0.45434 0.46221 0.46827 Eigenvalues --- 0.47207 0.47394 0.48014 0.48095 0.48218 Eigenvalues --- 0.48502 0.49712 0.50903 0.51293 0.52538 Eigenvalues --- 0.53546 0.53906 0.55686 0.57509 0.61003 Eigenvalues --- 0.65263 0.66751 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.50013301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57872 0.42128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 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-3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.010395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564383 2.599746 2 9 0 -3.557550 -0.955298 1.729929 3 9 0 -6.923244 -0.957190 -1.512700 4 8 0 -0.782803 0.323096 -1.210247 5 7 0 -2.190549 1.985938 0.815598 6 7 0 1.565210 -1.041313 0.233668 7 7 0 -1.982727 2.729264 -0.292252 8 7 0 -3.806387 3.454607 0.811078 9 7 0 8.667096 0.760898 -1.745550 10 6 0 -1.503990 -0.181539 -0.113310 11 6 0 -0.863008 -1.542945 0.272744 12 6 0 -1.380968 0.814011 1.059724 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470676 -0.935648 15 6 0 0.493457 -1.360924 0.887022 16 6 0 -3.929609 -0.773152 0.442980 17 6 0 -3.407209 -0.213269 -1.795955 18 6 0 2.658374 -0.932557 1.061918 19 6 0 -5.260544 -0.969095 0.133827 20 6 0 -4.733946 -0.399381 -2.159469 21 6 0 -3.286349 2.421594 1.449615 22 6 0 2.399050 -1.179728 2.382774 23 6 0 -5.637134 -0.774502 -1.182897 24 6 0 3.955786 -0.572924 0.480536 25 6 0 -2.976782 3.597027 -0.247071 26 6 0 5.120958 -0.528554 1.253773 27 6 0 4.037078 -0.265638 -0.881592 28 6 0 6.333035 -0.185174 0.687666 29 6 0 5.244456 0.078362 -1.459400 30 6 0 6.401141 0.120773 -0.675780 31 6 0 7.651168 0.474084 -1.265733 32 1 0 -1.516321 -1.984650 1.025796 33 1 0 -0.338648 1.115815 1.145257 34 1 0 -1.705256 0.377019 1.998949 35 1 0 -0.101521 -2.047651 -1.677056 36 1 0 -1.756192 -2.607059 -1.386139 37 1 0 -0.393831 -3.444346 -0.632712 38 1 0 -1.026855 1.259202 -1.300695 39 1 0 -2.679464 0.074650 -2.539645 40 1 0 -5.971753 -1.258825 0.891609 41 1 0 -5.066910 -0.258252 -3.176690 42 1 0 -3.653769 1.967941 2.354808 43 1 0 3.073763 -1.158468 3.221042 44 1 0 -3.098800 4.356363 -1.001113 45 1 0 5.085991 -0.768516 2.306839 46 1 0 3.137364 -0.300027 -1.477278 47 1 0 7.227816 -0.154560 1.292069 48 1 0 5.298351 0.314834 -2.512181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369801 6.039981 2.975036 0.000000 6 N 2.557699 5.337496 8.666644 3.075657 4.858869 7 N 5.852269 4.488349 6.283959 2.841158 1.350206 8 N 7.008607 4.511482 5.880365 4.799394 2.183562 9 N 9.328481 12.824439 15.686451 9.475168 11.222684 10 C 3.786651 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344870 2.384911 3.809209 12 C 3.543384 2.883944 6.361709 2.398242 1.445141 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140889 6.358499 2.807247 4.993338 15 C 1.743265 4.157605 7.805710 2.977129 4.290743 16 C 5.210176 1.351978 3.580559 3.719853 3.282644 17 C 6.197015 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251757 9.921526 4.310580 5.664834 19 C 6.520935 2.334078 2.340035 4.850408 4.315310 20 C 7.351550 4.101265 2.349997 4.127291 4.583628 21 C 5.785899 3.399342 5.780873 4.212636 1.338862 22 C 1.710311 5.996471 10.105910 5.029162 5.791537 23 C 7.462316 3.583562 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066795 5.110365 6.666144 25 C 6.972026 4.996946 6.157700 4.057077 2.083995 26 C 4.692373 8.702030 12.365270 6.453766 7.744210 27 C 4.963142 8.060648 11.000236 4.866814 6.836182 28 C 6.063411 9.975122 13.459812 7.382111 8.796679 29 C 6.277318 9.418894 12.211803 6.037369 8.005858 30 C 6.748412 10.301499 13.394091 7.206639 8.917409 31 C 8.171194 11.689845 14.646605 8.435505 10.172366 32 H 2.788439 2.392067 6.060895 3.296001 4.032906 33 H 3.236830 3.872038 7.397228 2.524693 2.072517 34 H 3.184696 2.297483 6.429555 3.339576 2.055346 35 H 4.386813 4.974426 6.910284 2.510477 5.181428 36 H 4.820698 3.960188 5.425543 3.092609 5.111940 37 H 3.909469 4.667606 7.042269 3.831248 5.900320 38 H 5.131444 4.526931 6.302756 0.971616 2.522107 39 H 6.390513 4.478961 4.486533 2.329452 3.892263 40 H 6.938966 2.573574 2.603271 5.817686 4.983148 41 H 8.298899 5.180632 2.589084 4.749572 5.408161 42 H 5.648167 2.990828 5.848373 4.863906 2.123795 43 H 2.442501 6.799927 11.062955 6.058421 6.586838 44 H 7.925252 5.990224 6.566729 4.655623 3.121583 45 H 4.421345 8.664785 12.603420 6.928510 7.922048 46 H 4.892423 7.452343 10.082110 3.978353 6.234546 47 H 6.760322 10.823909 14.448648 8.405936 9.670281 48 H 7.097916 9.901298 12.328195 6.218966 8.363631 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927271 13.014614 0.000000 10 C 3.206180 2.955331 4.401941 10.344244 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578346 2.420361 3.594055 10.432447 1.543457 13 C 4.636145 3.281021 4.147213 11.760407 1.526419 14 C 2.980719 5.377092 6.881300 10.012143 2.539395 15 C 1.295252 4.924613 6.456297 8.845391 2.526145 16 C 5.505338 4.074044 4.245543 12.877109 2.557947 17 C 5.434149 3.598440 4.517663 12.113644 2.540579 18 C 1.375804 6.064860 7.816858 6.845027 4.389814 19 C 6.826866 4.960191 4.705570 14.159947 3.846170 20 C 6.768940 4.565537 4.953559 13.457545 3.829731 21 C 6.083409 2.197314 1.321092 12.484062 3.520772 22 C 2.309352 6.452593 7.902832 7.752256 4.739255 23 C 7.345175 5.140459 5.021249 14.397397 4.310279 24 C 2.448508 6.838684 8.751092 5.378752 5.505906 25 C 6.509608 1.320303 1.352112 12.077622 4.057655 26 C 3.734552 7.966549 9.785654 4.820137 6.773424 27 C 2.820569 6.749430 8.844507 4.820504 5.594709 28 C 4.865310 8.866007 10.773631 3.501919 7.877851 29 C 4.202024 7.785993 9.923299 3.501743 6.886293 30 C 5.056063 8.788661 10.840610 2.586256 7.930880 31 C 6.448529 9.942104 12.019661 1.159566 9.250667 32 H 3.318611 4.916886 5.905592 10.905062 2.132820 33 H 3.018090 2.715262 4.196051 9.464996 2.150613 34 H 3.977918 3.295398 3.911181 11.034234 2.194113 35 H 2.727924 5.317475 7.084610 9.207675 2.809733 36 H 4.013358 5.451995 6.765712 10.959801 2.750791 37 H 3.219165 6.383883 7.831068 10.051014 3.485419 38 H 3.790177 2.022803 4.123735 9.716938 1.926986 39 H 5.191714 3.547279 4.890952 11.394996 2.708223 40 H 7.568752 5.763567 5.187652 15.010988 4.704393 41 H 7.498582 5.172757 5.592543 13.845928 4.699423 42 H 6.386908 3.221634 2.148621 13.041227 3.915791 43 H 3.348711 7.281881 8.626984 7.722459 5.747010 44 H 7.239653 2.096558 2.144267 12.325496 4.891233 45 H 4.094918 8.304006 9.957231 5.620078 7.044821 46 H 2.438957 6.065989 8.218852 5.636973 4.839072 47 H 5.828521 9.780624 11.619427 3.483779 8.844221 48 H 4.828578 7.985715 10.188154 3.483553 7.229994 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065131 1.390050 3.838857 4.483989 17 C 3.538434 3.649090 1.392205 3.573108 4.871413 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850050 5.816301 20 C 4.712490 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901945 4.473700 6.137180 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497122 24 C 4.919847 5.544366 6.993955 5.289876 3.574060 25 C 5.581896 3.464031 3.998312 6.491621 6.157110 26 C 6.148109 6.641925 8.275845 6.581944 4.716048 27 C 5.193731 5.855730 7.017955 5.293065 4.109124 28 C 7.334762 7.787338 9.377851 7.640413 5.960101 29 C 6.552104 7.126247 8.283895 6.557432 5.490832 30 C 7.512357 8.003360 9.385774 7.633686 6.287965 31 C 8.884060 9.332887 10.683610 8.931556 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893254 4.193747 3.015156 35 H 2.153209 4.161256 3.517179 1.086993 2.720310 36 H 2.163795 4.222174 2.678729 1.088685 3.432351 37 H 2.157615 4.687470 3.994353 1.088450 2.727181 38 H 3.217854 2.427997 2.676875 3.756185 3.736645 39 H 3.718287 3.897204 2.125170 3.560945 4.885729 40 H 5.153930 5.039863 3.415770 5.640811 6.466017 41 H 5.587649 5.716915 3.413998 5.323697 6.974763 42 H 4.944660 2.859095 3.758301 6.230452 5.516813 43 H 4.933402 5.329784 7.130540 5.814569 3.485201 44 H 6.436095 4.443676 4.779935 7.212146 7.011187 45 H 6.334656 6.773569 8.533617 6.910614 4.843366 46 H 4.539867 5.300262 6.186450 4.506425 3.702116 47 H 8.272126 8.666214 10.353243 8.623480 6.853537 48 H 7.012096 7.590848 8.540849 6.864708 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410792 4.182204 6.836693 4.138299 4.804053 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715275 1.466499 9.231355 9.083568 25 C 4.525761 4.135536 7.347487 5.119582 4.766148 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091981 7.500414 2.474437 9.379323 8.864633 28 C 10.282385 10.051940 3.768524 11.633243 11.429354 29 C 9.407847 8.663118 3.750576 10.676636 10.014332 30 C 10.429531 9.877758 4.258803 11.740451 11.245535 31 C 11.772413 11.092398 5.685472 13.067282 12.448003 32 H 2.762491 3.830865 4.305379 3.980724 4.797093 33 H 4.117814 4.453454 3.631104 5.440120 5.704005 34 H 2.948165 4.200759 4.651268 4.234474 5.202711 35 H 4.557757 3.782416 4.045051 5.572979 4.940534 36 H 3.381217 2.936671 5.318396 4.156165 3.786674 37 H 4.560056 4.568746 4.300792 5.513560 5.517191 38 H 3.949284 2.842452 4.895576 4.994726 4.151014 39 H 3.343304 1.079622 6.517534 3.859901 2.142460 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353322 4.695456 7.065947 4.017544 5.210537 43 H 7.544092 8.250252 2.210294 8.889738 9.512436 44 H 5.393290 4.648486 8.085408 5.858476 5.160678 45 H 9.206249 9.448580 2.733141 10.574166 10.794227 46 H 7.338483 6.552901 2.660272 8.577189 7.901441 47 H 11.206772 11.074434 4.640910 12.568378 12.452181 48 H 9.750483 8.750922 4.615154 10.960844 10.063871 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761443 8.801050 0.000000 24 C 7.896504 2.531827 9.738161 0.000000 25 C 2.087154 7.657221 5.202260 8.122709 0.000000 26 C 8.912044 3.017855 11.033331 1.399103 9.211207 27 C 8.141764 3.764941 9.692271 1.398723 8.032249 28 C 9.995416 4.397586 12.129767 2.417553 10.092149 29 C 9.312772 4.943827 10.918463 2.418304 9.024383 30 C 10.181284 5.202190 12.082167 2.792497 10.010673 31 C 11.436572 6.605410 13.347090 4.219186 11.124018 32 H 4.767348 4.221306 4.829480 5.677520 5.908320 33 H 3.238307 3.781000 6.088313 4.662173 3.880044 34 H 2.642330 4.406372 5.187466 5.937624 4.126721 35 H 6.316118 4.846480 5.701589 4.826155 6.494180 36 H 5.972456 5.788611 4.296660 6.344201 6.424795 37 H 6.863818 4.692743 5.909568 5.329499 7.510079 38 H 3.744419 5.590452 5.040288 5.599660 3.221454 39 H 4.668045 7.182965 3.362981 7.318975 4.213245 40 H 4.590016 8.502951 2.156412 9.959693 5.817709 41 H 5.635128 9.354000 2.137026 9.740809 5.273943 42 H 1.077115 6.822406 4.895925 8.238582 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441068 44 H 3.128030 8.504432 5.727300 8.732717 1.077061 45 H 9.000428 2.719285 11.276688 2.156618 9.517811 46 H 7.565580 4.027280 8.792247 2.139469 7.354129 47 H 10.826312 5.055451 13.115515 3.397027 10.980763 48 H 9.686657 5.882197 11.069710 3.398080 9.185931 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702895 5.016324 6.812731 6.247527 7.052024 34 H 6.926222 6.456387 8.163924 7.768389 8.540112 35 H 6.178325 4.575624 7.103819 5.757324 6.927426 36 H 7.654052 6.268875 8.694929 7.498395 8.630629 37 H 6.517175 5.458853 7.590541 6.699490 7.673563 38 H 6.893256 5.305111 7.759367 6.383487 7.540668 39 H 8.694852 6.926534 9.576439 7.997215 9.270033 40 H 11.122620 10.213097 12.353223 11.537706 12.547848 41 H 11.112817 9.388830 12.037330 10.458807 11.743696 42 H 9.189156 8.637841 10.351402 9.863930 10.662913 43 H 2.908255 4.307752 4.241243 5.305487 5.281394 44 H 9.824018 8.502819 10.603633 9.387291 10.406486 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370296 3.318744 0.000000 34 H 9.910109 2.561289 1.772633 0.000000 35 H 8.162875 3.051399 4.246080 4.686577 0.000000 36 H 9.899817 2.502472 4.719871 4.512886 1.770736 37 H 8.970888 2.478174 4.894822 4.821650 1.768291 38 H 8.713537 4.021779 2.544969 3.482259 3.454442 39 H 10.416543 4.278549 4.487978 4.651811 3.448770 40 H 13.901118 4.516160 6.118425 4.701614 6.455998 41 H 12.881676 5.766109 6.551621 6.204153 5.486888 42 H 11.964178 4.685929 3.630312 2.540545 6.708157 43 H 6.614304 5.154664 4.596281 5.166262 5.904612 44 H 11.432582 6.842590 4.767231 5.174700 7.102956 45 H 4.570281 6.834513 5.858898 6.894062 6.664674 46 H 4.584586 5.546180 4.578750 5.999460 3.685713 47 H 2.667728 8.937565 7.673772 8.976750 8.131339 48 H 2.667348 8.015277 6.767139 8.330947 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935378 4.792732 0.000000 39 H 3.061792 4.609105 2.381024 0.000000 40 H 4.977633 6.181688 5.966462 4.938707 0.000000 41 H 4.436645 6.201668 4.705748 2.493300 4.286134 42 H 6.206941 6.988943 4.556939 5.337555 4.233912 43 H 6.830301 5.665763 6.565539 8.234423 9.341182 44 H 7.102119 8.264602 3.738330 4.569025 6.585331 45 H 7.989605 6.769747 7.381926 9.192476 11.158717 46 H 5.410877 4.803058 4.450067 5.924904 9.460810 47 H 9.690199 8.521560 8.767026 10.624912 13.251731 48 H 7.718290 7.075646 6.509052 7.981477 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392879 7.468901 0.000000 44 H 5.468205 4.156292 9.291959 0.000000 45 H 11.550361 9.158269 2.244302 10.207729 0.000000 46 H 8.378535 8.120841 4.776524 7.797335 4.282076 47 H 13.082081 11.137473 4.688808 11.499831 2.448288 48 H 10.402337 10.322829 6.323706 9.440838 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010322033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612160534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000546 -0.000003267 -0.000001960 2 9 0.000000385 -0.000003364 -0.000000796 3 9 0.000000135 0.000000017 -0.000000537 4 8 -0.000000236 0.000001415 0.000000537 5 7 -0.000000568 -0.000001874 0.000002965 6 7 0.000000163 0.000000163 -0.000001299 7 7 -0.000000625 -0.000000105 0.000003938 8 7 -0.000000849 -0.000002117 0.000005144 9 7 -0.000000360 0.000004822 0.000000335 10 6 -0.000000011 -0.000000304 0.000000085 11 6 0.000000455 -0.000000597 -0.000001730 12 6 -0.000000173 -0.000001723 0.000001360 13 6 -0.000000030 -0.000000233 -0.000000047 14 6 0.000000582 0.000000938 -0.000003124 15 6 0.000000607 -0.000000994 -0.000001917 16 6 0.000000253 -0.000001730 -0.000000617 17 6 -0.000000219 0.000001410 0.000000020 18 6 0.000000290 -0.000000724 -0.000001295 19 6 0.000000260 -0.000001702 -0.000000689 20 6 -0.000000007 0.000001515 0.000000031 21 6 -0.000000565 -0.000002906 0.000003636 22 6 0.000000561 -0.000002494 -0.000001625 23 6 0.000000047 -0.000000070 -0.000000398 24 6 0.000000221 0.000000480 -0.000000973 25 6 -0.000001306 -0.000000656 0.000005183 26 6 0.000000374 -0.000000159 -0.000001006 27 6 -0.000000016 0.000002385 -0.000000811 28 6 0.000000030 0.000000904 -0.000000657 29 6 -0.000000080 0.000003425 -0.000000097 30 6 -0.000000032 0.000002790 -0.000000472 31 6 -0.000000551 0.000003823 0.000000244 32 1 0.000000589 -0.000001794 -0.000002384 33 1 -0.000000273 -0.000001592 0.000001634 34 1 0.000000059 -0.000003193 0.000000723 35 1 0.000000408 0.000002217 -0.000002615 36 1 0.000000629 0.000001327 -0.000003149 37 1 0.000000920 0.000000752 -0.000004440 38 1 -0.000000461 0.000001413 0.000001969 39 1 -0.000000254 0.000002611 0.000000522 40 1 0.000000441 -0.000002922 -0.000000978 41 1 -0.000000289 0.000002763 0.000000230 42 1 -0.000000417 -0.000004164 0.000003055 43 1 0.000000634 -0.000003378 -0.000001697 44 1 -0.000001353 0.000000425 0.000006205 45 1 0.000000379 -0.000001602 -0.000001329 46 1 -0.000000043 0.000002851 -0.000000528 47 1 0.000000118 0.000000372 -0.000000705 48 1 -0.000000367 0.000004846 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 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 0.000000270 RMS 0.000000045 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= 2.05D-11 DEPred=-9.01D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 4.52D-05 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00092 0.00244 0.00347 0.00431 0.00624 Eigenvalues --- 0.00807 0.00996 0.01343 0.01378 0.01605 Eigenvalues --- 0.01733 0.01860 0.01917 0.02110 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02229 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02417 Eigenvalues --- 0.02503 0.02514 0.02539 0.03220 0.03998 Eigenvalues --- 0.04523 0.04945 0.05143 0.05218 0.05553 Eigenvalues --- 0.05672 0.05752 0.06012 0.06317 0.06361 Eigenvalues --- 0.07488 0.08037 0.08365 0.09307 0.12754 Eigenvalues --- 0.15113 0.15440 0.15696 0.15976 0.15988 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16024 0.16061 0.16084 0.16621 0.17044 Eigenvalues --- 0.17965 0.19403 0.20152 0.21918 0.22173 Eigenvalues --- 0.22759 0.22844 0.23084 0.23946 0.24027 Eigenvalues --- 0.24435 0.24577 0.24735 0.24971 0.25070 Eigenvalues --- 0.25161 0.25634 0.25905 0.26991 0.27790 Eigenvalues --- 0.28139 0.29359 0.29709 0.30118 0.31430 Eigenvalues --- 0.32317 0.33230 0.33696 0.34594 0.34968 Eigenvalues --- 0.34982 0.35036 0.35275 0.35388 0.35858 Eigenvalues --- 0.35934 0.35941 0.35976 0.36026 0.36070 Eigenvalues --- 0.36158 0.36308 0.36406 0.36503 0.36728 Eigenvalues --- 0.38003 0.41441 0.41596 0.42259 0.42917 Eigenvalues --- 0.43512 0.45076 0.45585 0.46237 0.46778 Eigenvalues --- 0.47208 0.47372 0.47997 0.48094 0.48223 Eigenvalues --- 0.48503 0.49798 0.50701 0.51305 0.52583 Eigenvalues --- 0.53561 0.53790 0.55614 0.57521 0.61123 Eigenvalues --- 0.65257 0.66653 1.28514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.87927371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43768 0.56232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 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-0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.642728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564383 2.599744 2 9 0 -3.557549 -0.955302 1.729928 3 9 0 -6.923246 -0.957189 -1.512698 4 8 0 -0.782805 0.323098 -1.210248 5 7 0 -2.190549 1.985937 0.815600 6 7 0 1.565210 -1.041313 0.233665 7 7 0 -1.982727 2.729264 -0.292249 8 7 0 -3.806386 3.454608 0.811084 9 7 0 8.667099 0.760895 -1.745547 10 6 0 -1.503991 -0.181538 -0.113311 11 6 0 -0.863008 -1.542945 0.272740 12 6 0 -1.380968 0.814009 1.059724 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774514 -2.470674 -0.935653 15 6 0 0.493457 -1.360924 0.887019 16 6 0 -3.929609 -0.773154 0.442979 17 6 0 -3.407211 -0.213266 -1.795955 18 6 0 2.658374 -0.932556 1.061917 19 6 0 -5.260544 -0.969098 0.133828 20 6 0 -4.733949 -0.399378 -2.159468 21 6 0 -3.286348 2.421593 1.449618 22 6 0 2.399049 -1.179727 2.382772 23 6 0 -5.637136 -0.774502 -1.182896 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976782 3.597027 -0.247066 26 6 0 5.120955 -0.528541 1.253776 27 6 0 4.037082 -0.265651 -0.881596 28 6 0 6.333033 -0.185163 0.687670 29 6 0 5.244461 0.078348 -1.459403 30 6 0 6.401143 0.120771 -0.675779 31 6 0 7.651171 0.474081 -1.265731 32 1 0 -1.516321 -1.984651 1.025792 33 1 0 -0.338648 1.115814 1.145256 34 1 0 -1.705256 0.377017 1.998949 35 1 0 -0.101523 -2.047647 -1.677061 36 1 0 -1.756192 -2.607058 -1.386143 37 1 0 -0.393829 -3.444344 -0.632719 38 1 0 -1.026856 1.259204 -1.300694 39 1 0 -2.679467 0.074655 -2.539644 40 1 0 -5.971752 -1.258829 0.891610 41 1 0 -5.066913 -0.258247 -3.176688 42 1 0 -3.653768 1.967939 2.354812 43 1 0 3.073762 -1.158468 3.221041 44 1 0 -3.098800 4.356365 -1.001108 45 1 0 5.085985 -0.768492 2.306844 46 1 0 3.137370 -0.300049 -1.477285 47 1 0 7.227811 -0.154538 1.292076 48 1 0 5.298358 0.314810 -2.512186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941215 3.369803 6.039982 2.975036 0.000000 6 N 2.557699 5.337495 8.666645 3.075658 4.858870 7 N 5.852266 4.488351 6.283960 2.841157 1.350206 8 N 7.008604 4.511486 5.880369 4.799394 2.183562 9 N 9.328481 12.824440 15.686455 9.475172 11.222688 10 C 3.786649 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384911 3.809209 12 C 3.543381 2.883945 6.361709 2.398242 1.445141 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140888 6.358500 2.807246 4.993338 15 C 1.743265 4.157604 7.805710 2.977130 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282645 17 C 6.197014 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251756 9.921526 4.310581 5.664833 19 C 6.520933 2.334078 2.340035 4.850408 4.315312 20 C 7.351549 4.101265 2.349997 4.127291 4.583627 21 C 5.785896 3.399345 5.780875 4.212636 1.338862 22 C 1.710311 5.996468 10.105909 5.029162 5.791535 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626100 11.066797 5.110367 6.666144 25 C 6.972022 4.996949 6.157701 4.057077 2.083995 26 C 4.692372 8.702027 12.365269 6.453765 7.744203 27 C 4.963143 8.060651 11.000241 4.866821 6.836191 28 C 6.063410 9.975120 13.459813 7.382111 8.796675 29 C 6.277319 9.418898 12.211808 6.037376 8.005867 30 C 6.748412 10.301500 13.394094 7.206642 8.917411 31 C 8.171194 11.689846 14.646609 8.435509 10.172369 32 H 2.788439 2.392065 6.060895 3.296001 4.032906 33 H 3.236828 3.872038 7.397228 2.524693 2.072516 34 H 3.184693 2.297484 6.429555 3.339576 2.055346 35 H 4.386815 4.974425 6.910283 2.510476 5.181427 36 H 4.820698 3.960187 5.425544 3.092610 5.111941 37 H 3.909471 4.667607 7.042272 3.831247 5.900320 38 H 5.131442 4.526932 6.302758 0.971616 2.522107 39 H 6.390512 4.478961 4.486533 2.329452 3.892262 40 H 6.938963 2.573574 2.603272 5.817686 4.983149 41 H 8.298898 5.180632 2.589084 4.749572 5.408160 42 H 5.648164 2.990833 5.848375 4.863906 2.123795 43 H 2.442501 6.799925 11.062954 6.058421 6.586835 44 H 7.925248 5.990226 6.566731 4.655622 3.121582 45 H 4.421344 8.664780 12.603418 6.928506 7.922035 46 H 4.892425 7.452349 10.082117 3.978365 6.234563 47 H 6.760322 10.823905 14.448648 8.405934 9.670273 48 H 7.097917 9.901303 12.328202 6.218976 8.363645 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927276 13.014617 0.000000 10 C 3.206181 2.955331 4.401942 10.344247 0.000000 11 C 2.479799 4.452500 5.824846 10.010199 1.553488 12 C 3.578346 2.420361 3.594055 10.432450 1.543457 13 C 4.636146 3.281022 4.147215 11.760410 1.526419 14 C 2.980719 5.377091 6.881301 10.012143 2.539395 15 C 1.295252 4.924612 6.456297 8.845391 2.526145 16 C 5.505339 4.074045 4.245546 12.877111 2.557947 17 C 5.434150 3.598439 4.517664 12.113649 2.540579 18 C 1.375804 6.064860 7.816857 6.845027 4.389814 19 C 6.826866 4.960192 4.705574 14.159949 3.846170 20 C 6.768941 4.565537 4.953561 13.457549 3.829731 21 C 6.083410 2.197314 1.321092 12.484065 3.520772 22 C 2.309352 6.452591 7.902828 7.752256 4.739255 23 C 7.345176 5.140460 5.021252 14.397400 4.310279 24 C 2.448508 6.838684 8.751092 5.378752 5.505907 25 C 6.509608 1.320303 1.352112 12.077626 4.057655 26 C 3.734553 7.966542 9.785646 4.820137 6.773422 27 C 2.820569 6.749441 8.844517 4.820504 5.594714 28 C 4.865311 8.866002 10.773624 3.501919 7.877850 29 C 4.202024 7.786004 9.923309 3.501742 6.886298 30 C 5.056063 8.788664 10.840612 2.586256 7.930883 31 C 6.448529 9.942108 12.019663 1.159566 9.250670 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018091 2.715261 4.196050 9.464998 2.150613 34 H 3.977918 3.295398 3.911181 11.034236 2.194113 35 H 2.727926 5.317473 7.084609 9.207677 2.809732 36 H 4.013359 5.451996 6.765715 10.959803 2.750792 37 H 3.219163 6.383883 7.831070 10.051011 3.485419 38 H 3.790177 2.022802 4.123735 9.716942 1.926986 39 H 5.191716 3.547278 4.890952 11.395002 2.708223 40 H 7.568751 5.763569 5.187657 15.010990 4.704393 41 H 7.498584 5.172757 5.592544 13.845934 4.699423 42 H 6.386908 3.221634 2.148621 13.041229 3.915792 43 H 3.348711 7.281879 8.626981 7.722458 5.747009 44 H 7.239653 2.096558 2.144267 12.325501 4.891233 45 H 4.094919 8.303992 9.957215 5.620078 7.044817 46 H 2.438957 6.066008 8.218870 5.636973 4.839081 47 H 5.828521 9.780615 11.619415 3.483780 8.844219 48 H 4.828578 7.985732 10.188171 3.483552 7.230001 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838857 4.483989 17 C 3.538434 3.649090 1.392205 3.573109 4.871414 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850051 5.816301 20 C 4.712491 4.803955 2.431744 4.633046 6.126289 21 C 4.793244 2.523255 3.432153 5.994423 5.376884 22 C 3.901945 4.473698 6.137179 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497122 24 C 4.919848 5.544366 6.993957 5.289876 3.574060 25 C 5.581896 3.464031 3.998312 6.491621 6.157109 26 C 6.148110 6.641920 8.275843 6.581948 4.716049 27 C 5.193732 5.855737 7.017960 5.293062 4.109125 28 C 7.334762 7.787334 9.377851 7.640416 5.960101 29 C 6.552105 7.126255 8.283901 6.557430 5.490832 30 C 7.512358 8.003362 9.385777 7.633687 6.287966 31 C 8.884060 9.332890 10.683613 8.931556 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169299 2.625513 34 H 2.715774 1.085481 2.893254 4.193747 3.015156 35 H 2.153209 4.161256 3.517179 1.086993 2.720311 36 H 2.163795 4.222175 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994354 1.088450 2.727180 38 H 3.217854 2.427996 2.676875 3.756185 3.736644 39 H 3.718288 3.897204 2.125170 3.560946 4.885730 40 H 5.153930 5.039863 3.415770 5.640811 6.466016 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758302 6.230454 5.516813 43 H 4.933402 5.329782 7.130540 5.814569 3.485201 44 H 6.436095 4.443676 4.779935 7.212146 7.011186 45 H 6.334656 6.773559 8.533613 6.910619 4.843366 46 H 4.539868 5.300276 6.186458 4.506419 3.702117 47 H 8.272126 8.666208 10.353241 8.623484 6.853537 48 H 7.012097 7.590859 8.540857 6.864704 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743599 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182204 6.836692 4.138302 4.804054 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715277 1.466499 9.231355 9.083570 25 C 4.525763 4.135536 7.347486 5.119585 4.766148 26 C 9.090101 9.062553 2.502867 10.451024 10.430055 27 C 8.091985 7.500420 2.474437 9.379327 8.864639 28 C 10.282384 10.051942 3.768524 11.633242 11.429355 29 C 9.407851 8.663125 3.750576 10.676641 10.014338 30 C 10.429533 9.877762 4.258803 11.740453 11.245539 31 C 11.772415 11.092403 5.685472 13.067285 12.448007 32 H 2.762491 3.830865 4.305379 3.980724 4.797093 33 H 4.117814 4.453454 3.631103 5.440120 5.704005 34 H 2.948165 4.200759 4.651267 4.234474 5.202710 35 H 4.557756 3.782415 4.045053 5.572978 4.940534 36 H 3.381217 2.936674 5.318397 4.156165 3.786676 37 H 4.560057 4.568748 4.300791 5.513562 5.517193 38 H 3.949285 2.842453 4.895576 4.994727 4.151015 39 H 3.343304 1.079622 6.517535 3.859901 2.142460 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353325 4.695456 7.065946 4.017548 5.210538 43 H 7.544090 8.250252 2.210294 8.889736 9.512436 44 H 5.393292 4.648486 8.085407 5.858478 5.160678 45 H 9.206245 9.448578 2.733141 10.574163 10.794225 46 H 7.338490 6.552910 2.660272 8.577195 7.901449 47 H 11.206769 11.074434 4.640910 12.568376 12.452181 48 H 9.750490 8.750931 4.615154 10.960850 10.063879 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761445 8.801049 0.000000 24 C 7.896504 2.531827 9.738162 0.000000 25 C 2.087154 7.657219 5.202261 8.122710 0.000000 26 C 8.912036 3.017854 11.033330 1.399103 9.211199 27 C 8.141773 3.764942 9.692275 1.398723 8.032260 28 C 9.995410 4.397585 12.129768 2.417553 10.092143 29 C 9.312781 4.943827 10.918468 2.418304 9.024395 30 C 10.181285 5.202190 12.082170 2.792497 10.010676 31 C 11.436575 6.605410 13.347094 4.219186 11.124022 32 H 4.767349 4.221306 4.829480 5.677521 5.908320 33 H 3.238306 3.780998 6.088313 4.662174 3.880043 34 H 2.642330 4.406370 5.187466 5.937624 4.126721 35 H 6.316118 4.846482 5.701588 4.826157 6.494178 36 H 5.972458 5.788612 4.296661 6.344202 6.424797 37 H 6.863819 4.692743 5.909570 5.329497 7.510079 38 H 3.744418 5.590450 5.040289 5.599661 3.221453 39 H 4.668044 7.182965 3.362981 7.318978 4.213243 40 H 4.590019 8.502949 2.156412 9.959693 5.817711 41 H 5.635128 9.354000 2.137026 9.740812 5.273943 42 H 1.077115 6.822403 4.895927 8.238582 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441065 44 H 3.128030 8.504429 5.727302 8.732718 1.077061 45 H 9.000413 2.719283 11.276686 2.156618 9.517796 46 H 7.565597 4.027281 8.792254 2.139469 7.354149 47 H 10.826302 5.055450 13.115514 3.397027 10.980753 48 H 9.686672 5.882197 11.069717 3.398080 9.185950 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702889 5.016332 6.812727 6.247535 7.052026 34 H 6.926217 6.456393 8.163920 7.768395 8.540113 35 H 6.178330 4.575623 7.103823 5.757323 6.927428 36 H 7.654055 6.268874 8.694932 7.498394 8.630631 37 H 6.517178 5.458846 7.590543 6.699483 7.673561 38 H 6.893252 5.305120 7.759365 6.383496 7.540671 39 H 8.694853 6.926541 9.576441 7.997222 9.270038 40 H 11.122618 10.213101 12.353221 11.537709 12.547850 41 H 11.112818 9.388836 12.037332 10.458814 11.743701 42 H 9.189149 8.637849 10.351396 9.863938 10.662915 43 H 2.908253 4.307753 4.241242 5.305488 5.281393 44 H 9.824010 8.502831 10.603627 9.387303 10.406489 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370298 3.318745 0.000000 34 H 9.910110 2.561289 1.772633 0.000000 35 H 8.162878 3.051399 4.246079 4.686576 0.000000 36 H 9.899818 2.502471 4.719872 4.512886 1.770736 37 H 8.970885 2.478175 4.894821 4.821650 1.768291 38 H 8.713541 4.021779 2.544968 3.482258 3.454440 39 H 10.416548 4.278550 4.487977 4.651810 3.448770 40 H 13.901120 4.516159 6.118425 4.701614 6.455997 41 H 12.881682 5.766109 6.551621 6.204153 5.486888 42 H 11.964179 4.685930 3.630312 2.540546 6.708158 43 H 6.614304 5.154664 4.596279 5.166259 5.904615 44 H 11.432586 6.842590 4.767231 5.174700 7.102954 45 H 4.570280 6.834514 5.858886 6.894052 6.664681 46 H 4.584586 5.546181 4.578766 5.999471 3.685707 47 H 2.667728 8.937565 7.673764 8.976743 8.131345 48 H 2.667347 8.015277 6.767151 8.330956 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935380 4.792732 0.000000 39 H 3.061795 4.609107 2.381025 0.000000 40 H 4.977632 6.181689 5.966463 4.938707 0.000000 41 H 4.436647 6.201670 4.705749 2.493301 4.286134 42 H 6.206943 6.988945 4.556939 5.337555 4.233916 43 H 6.830301 5.665764 6.565538 8.234424 9.341180 44 H 7.102120 8.264601 3.738330 4.569023 6.585335 45 H 7.989610 6.769754 7.381918 9.192475 11.158713 46 H 5.410874 4.803045 4.450082 5.924914 9.460815 47 H 9.690203 8.521564 8.767021 10.624913 13.251728 48 H 7.718288 7.075636 6.509065 7.981487 11.877607 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392879 7.468898 0.000000 44 H 5.468204 4.156292 9.291956 0.000000 45 H 11.550360 9.158255 2.244299 10.207714 0.000000 46 H 8.378543 8.120856 4.776525 7.797356 4.282076 47 H 13.082082 11.137463 4.688806 11.499819 2.448288 48 H 10.402347 10.322842 6.323706 9.440858 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009009597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610848126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.64D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000003305 -0.000001976 2 9 0.000000393 -0.000003351 -0.000000814 3 9 0.000000139 0.000000017 -0.000000526 4 8 -0.000000249 0.000001353 0.000000567 5 7 -0.000000575 -0.000001802 0.000002977 6 7 0.000000224 0.000000139 -0.000001364 7 7 -0.000000767 -0.000000220 0.000003876 8 7 -0.000001045 -0.000002269 0.000005040 9 7 -0.000000399 0.000004820 0.000000364 10 6 0.000000040 -0.000000293 0.000000060 11 6 0.000000459 -0.000000615 -0.000001768 12 6 -0.000000167 -0.000001746 0.000001343 13 6 0.000000007 -0.000000228 -0.000000082 14 6 0.000000596 0.000000980 -0.000003116 15 6 0.000000524 -0.000000963 -0.000001844 16 6 0.000000226 -0.000001725 -0.000000581 17 6 -0.000000190 0.000001407 0.000000064 18 6 0.000000311 -0.000000719 -0.000001326 19 6 0.000000278 -0.000001698 -0.000000685 20 6 -0.000000035 0.000001513 0.000000029 21 6 -0.000000515 -0.000002837 0.000003684 22 6 0.000000531 -0.000002455 -0.000001613 23 6 0.000000042 -0.000000070 -0.000000401 24 6 0.000000220 0.000000488 -0.000000990 25 6 -0.000001072 -0.000000481 0.000005309 26 6 0.000000277 -0.000000191 -0.000001005 27 6 -0.000000054 0.000002354 -0.000000680 28 6 0.000000050 0.000000877 -0.000000589 29 6 -0.000000187 0.000003446 -0.000000193 30 6 -0.000000091 0.000002768 -0.000000376 31 6 -0.000000310 0.000003880 0.000000104 32 1 0.000000612 -0.000001798 -0.000002384 33 1 -0.000000255 -0.000001616 0.000001649 34 1 0.000000047 -0.000003179 0.000000742 35 1 0.000000401 0.000002205 -0.000002599 36 1 0.000000616 0.000001330 -0.000003160 37 1 0.000000916 0.000000743 -0.000004432 38 1 -0.000000484 0.000001435 0.000001952 39 1 -0.000000253 0.000002609 0.000000502 40 1 0.000000429 -0.000002917 -0.000000994 41 1 -0.000000268 0.000002760 0.000000233 42 1 -0.000000399 -0.000004171 0.000003050 43 1 0.000000611 -0.000003391 -0.000001703 44 1 -0.000001369 0.000000435 0.000006191 45 1 0.000000394 -0.000001618 -0.000001350 46 1 -0.000000055 0.000002870 -0.000000530 47 1 0.000000145 0.000000355 -0.000000713 48 1 -0.000000351 0.000004875 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 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 0.000000090 RMS 0.000000020 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= -4.18D-11 DEPred=-5.64D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 2.41D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.00258 0.00347 0.00419 0.00624 Eigenvalues --- 0.00806 0.00996 0.01323 0.01384 0.01606 Eigenvalues --- 0.01734 0.01860 0.01918 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02228 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02418 Eigenvalues --- 0.02503 0.02517 0.02539 0.03222 0.03981 Eigenvalues --- 0.04587 0.04946 0.05092 0.05189 0.05554 Eigenvalues --- 0.05670 0.05751 0.06022 0.06307 0.06368 Eigenvalues --- 0.07495 0.08031 0.08399 0.09297 0.12780 Eigenvalues --- 0.15100 0.15420 0.15663 0.15974 0.15986 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16025 0.16061 0.16077 0.16643 0.17047 Eigenvalues --- 0.17867 0.19370 0.20023 0.21895 0.22165 Eigenvalues --- 0.22661 0.22836 0.23096 0.23924 0.24046 Eigenvalues --- 0.24426 0.24510 0.24716 0.24967 0.25073 Eigenvalues --- 0.25171 0.25656 0.25911 0.26947 0.27768 Eigenvalues --- 0.28096 0.29331 0.29563 0.30147 0.31354 Eigenvalues --- 0.32250 0.33259 0.33697 0.34597 0.34969 Eigenvalues --- 0.34982 0.35039 0.35245 0.35377 0.35862 Eigenvalues --- 0.35934 0.35941 0.35977 0.36023 0.36068 Eigenvalues --- 0.36158 0.36311 0.36408 0.36496 0.36735 Eigenvalues --- 0.38061 0.41473 0.41590 0.42235 0.42916 Eigenvalues --- 0.43509 0.45083 0.45411 0.46234 0.46804 Eigenvalues --- 0.47215 0.47365 0.48037 0.48099 0.48240 Eigenvalues --- 0.48523 0.49811 0.50657 0.51460 0.52512 Eigenvalues --- 0.53579 0.53765 0.55604 0.57461 0.60967 Eigenvalues --- 0.65314 0.66475 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.13855148D-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= 9.17825716D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88959 0.00000 0.00000 0.00000 0.00000 -2.88959 D6 -0.81263 0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 0.00000 0.00000 0.00000 0.00000 1.30981 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01142 D11 1.06435 -0.00000 0.00000 -0.00000 -0.00000 1.06435 D12 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 -0.00000 0.00000 -0.00000 -0.00000 1.97099 D14 -2.23642 -0.00000 0.00000 -0.00000 -0.00000 -2.23643 D15 -0.16929 0.00000 0.00000 -0.00000 -0.00000 -0.16929 D16 -0.02083 0.00000 0.00000 0.00000 0.00000 -0.02083 D17 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D18 -3.01608 0.00000 0.00000 0.00000 0.00000 -3.01608 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 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 -0.92532 -0.00000 0.00000 -0.00000 -0.00000 -0.92532 D31 1.22948 -0.00000 0.00000 -0.00000 -0.00000 1.22948 D32 -3.00431 0.00000 0.00000 -0.00000 -0.00000 -3.00431 D33 -2.98647 -0.00000 0.00000 -0.00000 -0.00000 -2.98647 D34 -0.83167 -0.00000 0.00000 -0.00000 -0.00000 -0.83168 D35 1.21773 -0.00000 0.00000 -0.00000 -0.00000 1.21772 D36 1.16954 -0.00000 0.00000 -0.00000 -0.00000 1.16954 D37 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D38 -0.90945 0.00000 0.00000 -0.00000 -0.00000 -0.90945 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 -0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04002 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93773 -0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 -0.00000 0.00000 -0.00000 -0.00000 2.20355 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04234 -0.00000 0.00000 -0.00000 -0.00000 -1.04234 D58 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04739 D60 -3.11335 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07044 -0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00000 0.00000 0.00000 1.84480 D64 -1.29077 -0.00000 0.00000 0.00000 0.00000 -1.29077 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0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07020 0.00000 0.00000 0.00002 0.00002 -3.07018 D90 0.07110 0.00000 0.00000 0.00002 0.00002 0.07112 D91 0.07337 0.00000 0.00000 0.00002 0.00002 0.07340 D92 -3.06852 0.00000 0.00000 0.00002 0.00002 -3.06849 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.619756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599748 2 9 0 -3.557550 -0.955299 1.729929 3 9 0 -6.923244 -0.957193 -1.512700 4 8 0 -0.782803 0.323094 -1.210246 5 7 0 -2.190549 1.985938 0.815596 6 7 0 1.565210 -1.041313 0.233669 7 7 0 -1.982723 2.729265 -0.292253 8 7 0 -3.806387 3.454608 0.811072 9 7 0 8.667094 0.760900 -1.745551 10 6 0 -1.503990 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272746 12 6 0 -1.380969 0.814011 1.059724 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470678 -0.935645 15 6 0 0.493457 -1.360923 0.887024 16 6 0 -3.929609 -0.773154 0.442980 17 6 0 -3.407209 -0.213269 -1.795955 18 6 0 2.658375 -0.932556 1.061919 19 6 0 -5.260544 -0.969098 0.133827 20 6 0 -4.733946 -0.399382 -2.159469 21 6 0 -3.286350 2.421595 1.449609 22 6 0 2.399051 -1.179725 2.382775 23 6 0 -5.637134 -0.774504 -1.182897 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976778 3.597028 -0.247074 26 6 0 5.120960 -0.528564 1.253771 27 6 0 4.037076 -0.265627 -0.881590 28 6 0 6.333037 -0.185185 0.687663 29 6 0 5.244453 0.078373 -1.459398 30 6 0 6.401140 0.120773 -0.675780 31 6 0 7.651167 0.474085 -1.265734 32 1 0 -1.516321 -1.984648 1.025799 33 1 0 -0.338649 1.115815 1.145257 34 1 0 -1.705258 0.377020 1.998949 35 1 0 -0.101526 -2.047652 -1.677055 36 1 0 -1.756194 -2.607065 -1.386132 37 1 0 -0.393827 -3.444346 -0.632708 38 1 0 -1.026853 1.259201 -1.300693 39 1 0 -2.679464 0.074650 -2.539644 40 1 0 -5.971752 -1.258828 0.891609 41 1 0 -5.066910 -0.258253 -3.176690 42 1 0 -3.653774 1.967941 2.354802 43 1 0 3.073764 -1.158463 3.221044 44 1 0 -3.098793 4.356365 -1.001117 45 1 0 5.085995 -0.768536 2.306834 46 1 0 3.137359 -0.300008 -1.477274 47 1 0 7.227819 -0.154578 1.292064 48 1 0 5.298346 0.314854 -2.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075657 4.858869 7 N 5.852268 4.488354 6.283964 2.841158 1.350206 8 N 7.008608 4.511486 5.880366 4.799392 2.183562 9 N 9.328481 12.824439 15.686449 9.475167 11.222683 10 C 3.786651 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384912 3.809208 12 C 3.543384 2.883946 6.361709 2.398242 1.445141 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140887 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921526 4.310580 5.664834 19 C 6.520936 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101264 2.349997 4.127291 4.583627 21 C 5.785900 3.399345 5.780872 4.212634 1.338862 22 C 1.710311 5.996471 10.105910 5.029162 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066795 5.110365 6.666144 25 C 6.972025 4.996952 6.157705 4.057076 2.083995 26 C 4.692373 8.702032 12.365271 6.453768 7.744216 27 C 4.963142 8.060646 11.000235 4.866810 6.836175 28 C 6.063411 9.975124 13.459813 7.382112 8.796684 29 C 6.277318 9.418893 12.211801 6.037366 8.005851 30 C 6.748412 10.301499 13.394090 7.206638 8.917408 31 C 8.171193 11.689845 14.646604 8.435505 10.172365 32 H 2.788439 2.392065 6.060896 3.296001 4.032906 33 H 3.236830 3.872039 7.397228 2.524693 2.072516 34 H 3.184697 2.297484 6.429555 3.339576 2.055346 35 H 4.386816 4.974422 6.910278 2.510475 5.181426 36 H 4.820697 3.960183 5.425542 3.092613 5.111942 37 H 3.909468 4.667606 7.042272 3.831247 5.900320 38 H 5.131442 4.526932 6.302759 0.971616 2.522106 39 H 6.390513 4.478960 4.486533 2.329452 3.892261 40 H 6.938966 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648170 2.990829 5.848368 4.863904 2.123795 43 H 2.442501 6.799928 11.062956 6.058420 6.586837 44 H 7.925250 5.990229 6.566737 4.655622 3.121583 45 H 4.421345 8.664789 12.603422 6.928514 7.922058 46 H 4.892423 7.452340 10.082107 3.978346 6.234534 47 H 6.760322 10.823912 14.448650 8.405939 9.670289 48 H 7.097916 9.901295 12.328192 6.218960 8.363620 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589601 10.927266 13.014612 0.000000 10 C 3.206181 2.955332 4.401940 10.344243 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432447 1.543457 13 C 4.636145 3.281024 4.147212 11.760406 1.526419 14 C 2.980719 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924612 6.456297 8.845391 2.526145 16 C 5.505338 4.074049 4.245545 12.877108 2.557947 17 C 5.434149 3.598443 4.517660 12.113643 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389814 19 C 6.826866 4.960196 4.705572 14.159946 3.846170 20 C 6.768940 4.565541 4.953557 13.457543 3.829731 21 C 6.083410 2.197314 1.321092 12.484062 3.520771 22 C 2.309352 6.452591 7.902832 7.752256 4.739256 23 C 7.345175 5.140464 5.021249 14.397395 4.310279 24 C 2.448508 6.838681 8.751092 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077616 4.057655 26 C 3.734552 7.966552 9.785661 4.820137 6.773426 27 C 2.820570 6.749420 8.844499 4.820504 5.594706 28 C 4.865310 8.866009 10.773636 3.501919 7.877853 29 C 4.202024 7.785983 9.923291 3.501742 6.886291 30 C 5.056063 8.788657 10.840609 2.586256 7.930880 31 C 6.448529 9.942100 12.019658 1.159566 9.250667 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018091 2.715260 4.196050 9.464996 2.150613 34 H 3.977919 3.295398 3.911181 11.034235 2.194113 35 H 2.727928 5.317472 7.084605 9.207679 2.809730 36 H 4.013359 5.452000 6.765713 10.959804 2.750793 37 H 3.219161 6.383884 7.831068 10.051010 3.485419 38 H 3.790174 2.022802 4.123733 9.716934 1.926986 39 H 5.191714 3.547280 4.890947 11.394995 2.708223 40 H 7.568751 5.763573 5.187656 15.010988 4.704393 41 H 7.498582 5.172760 5.592540 13.845927 4.699423 42 H 6.386909 3.221634 2.148621 13.041229 3.915789 43 H 3.348711 7.281878 8.626985 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325488 4.891234 45 H 4.094918 8.304013 9.957244 5.620078 7.044825 46 H 2.438958 6.065972 8.218837 5.636973 4.839066 47 H 5.828520 9.780629 11.619436 3.483780 8.844224 48 H 4.828578 7.985700 10.188140 3.483552 7.229990 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538435 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993955 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157109 26 C 6.148109 6.641930 8.275846 6.581942 4.716048 27 C 5.193732 5.855725 7.017953 5.293068 4.109124 28 C 7.334761 7.787342 9.377852 7.640412 5.960101 29 C 6.552105 7.126244 8.283893 6.557435 5.490832 30 C 7.512357 8.003360 9.385773 7.633687 6.287965 31 C 8.884060 9.332887 10.683609 8.931557 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893254 4.193746 3.015157 35 H 2.153209 4.161255 3.517175 1.086993 2.720312 36 H 2.163795 4.222175 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217854 2.427995 2.676876 3.756186 3.736643 39 H 3.718288 3.897203 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334655 6.773578 8.533620 6.910610 4.843365 46 H 4.539868 5.300253 6.186446 4.506432 3.702116 47 H 8.272125 8.666221 10.353245 8.623477 6.853537 48 H 7.012096 7.590842 8.540846 6.864712 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182201 6.836694 4.138299 4.804050 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715275 1.466499 9.231355 9.083568 25 C 4.525765 4.135537 7.347486 5.119588 4.766150 26 C 9.090105 9.062555 2.502867 10.451027 10.430056 27 C 8.091979 7.500412 2.474437 9.379322 8.864631 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407845 8.663116 3.750576 10.676635 10.014330 30 C 10.429531 9.877757 4.258802 11.740450 11.245535 31 C 11.772412 11.092397 5.685472 13.067282 12.448002 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948165 4.200758 4.651270 4.234474 5.202710 35 H 4.557753 3.782411 4.045055 5.572974 4.940530 36 H 3.381215 2.936675 5.318397 4.156162 3.786677 37 H 4.560057 4.568749 4.300789 5.513562 5.517194 38 H 3.949286 2.842455 4.895574 4.994728 4.151016 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695450 7.065950 4.017541 5.210531 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393295 4.648488 8.085406 5.858483 5.160682 45 H 9.206252 9.448582 2.733140 10.574169 10.794229 46 H 7.338480 6.552897 2.660272 8.577186 7.901438 47 H 11.206774 11.074436 4.640910 12.568380 12.452182 48 H 9.750480 8.750919 4.615154 10.960841 10.063867 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761442 8.801051 0.000000 24 C 7.896505 2.531827 9.738161 0.000000 25 C 2.087154 7.657220 5.202264 8.122707 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211211 27 C 8.141758 3.764941 9.692269 1.398723 8.032239 28 C 9.995422 4.397586 12.129768 2.417553 10.092151 29 C 9.312766 4.943827 10.918461 2.418304 9.024373 30 C 10.181284 5.202190 12.082166 2.792497 10.010669 31 C 11.436572 6.605410 13.347089 4.219186 11.124013 32 H 4.767347 4.221306 4.829481 5.677520 5.908321 33 H 3.238307 3.781000 6.088313 4.662174 3.880042 34 H 2.642331 4.406374 5.187466 5.937626 4.126722 35 H 6.316114 4.846484 5.701584 4.826158 6.494176 36 H 5.972456 5.788611 4.296659 6.344202 6.424799 37 H 6.863818 4.692741 5.909571 5.329495 7.510079 38 H 3.744416 5.590449 5.040291 5.599657 3.221453 39 H 4.668040 7.182965 3.362981 7.318975 4.213243 40 H 4.590017 8.502951 2.156412 9.959692 5.817715 41 H 5.635124 9.354001 2.137026 9.740810 5.273945 42 H 1.077115 6.822410 4.895920 8.238585 3.143566 43 H 7.510382 1.076282 9.768411 2.937890 8.441066 44 H 3.128030 8.504429 5.727306 8.732714 1.077061 45 H 9.000440 2.719285 11.276691 2.156617 9.517820 46 H 7.565568 4.027280 8.792243 2.139469 7.354112 47 H 10.826322 5.055451 13.115516 3.397027 10.980770 48 H 9.686646 5.882197 11.069707 3.398080 9.185915 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492685 8.367459 33 H 5.702902 5.016319 6.812737 6.247523 7.052024 34 H 6.926227 6.456384 8.163928 7.768387 8.540113 35 H 6.178327 4.575631 7.103821 5.757330 6.927430 36 H 7.654051 6.268880 8.694928 7.498400 8.630631 37 H 6.517166 5.458854 7.590534 6.699490 7.673559 38 H 6.893257 5.305103 7.759367 6.383480 7.540664 39 H 8.694853 6.926531 9.576439 7.997212 9.270032 40 H 11.122622 10.213096 12.353224 11.537704 12.547848 41 H 11.112818 9.388828 12.037331 10.458806 11.743696 42 H 9.189166 8.637837 10.351410 9.863926 10.662916 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824021 8.502807 10.603635 9.387278 10.406480 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370296 3.318743 0.000000 34 H 9.910110 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246080 4.686576 0.000000 36 H 9.899819 2.502470 4.719873 4.512885 1.770736 37 H 8.970884 2.478176 4.894821 4.821650 1.768291 38 H 8.713533 4.021779 2.544967 3.482257 3.454440 39 H 10.416542 4.278551 4.487977 4.651809 3.448767 40 H 13.901117 4.516159 6.118425 4.701614 6.455993 41 H 12.881675 5.766111 6.551621 6.204152 5.486883 42 H 11.964180 4.685928 3.630313 2.540546 6.708153 43 H 6.614303 5.154664 4.596280 5.166263 5.904616 44 H 11.432575 6.842591 4.767230 5.174700 7.102952 45 H 4.570281 6.834512 5.858908 6.894071 6.664674 46 H 4.584586 5.546182 4.578740 5.999453 3.685722 47 H 2.667728 8.937564 7.673780 8.976757 8.131340 48 H 2.667347 8.015278 6.767132 8.330942 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792732 0.000000 39 H 3.061799 4.609108 2.381026 0.000000 40 H 4.977629 6.181689 5.966464 4.938707 0.000000 41 H 4.436649 6.201671 4.705751 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337549 4.233910 43 H 6.830301 5.665761 6.565536 8.234423 9.341183 44 H 7.102124 8.264602 3.738329 4.569024 6.585339 45 H 7.989601 6.769735 7.381929 9.192479 11.158719 46 H 5.410885 4.803064 4.450054 5.924900 9.460807 47 H 9.690197 8.521550 8.767028 10.624914 13.251733 48 H 7.718297 7.075650 6.509042 7.981473 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392879 7.468905 0.000000 44 H 5.468208 4.156292 9.291955 0.000000 45 H 11.550363 9.158284 2.244302 10.207738 0.000000 46 H 8.378532 8.120831 4.776524 7.797316 4.282076 47 H 13.082082 11.137485 4.688808 11.499836 2.448288 48 H 10.402334 10.322821 6.323705 9.440819 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009888547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611727054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 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 0.000000581 -0.000003243 -0.000001955 2 9 0.000000386 -0.000003332 -0.000000833 3 9 0.000000143 0.000000014 -0.000000518 4 8 -0.000000225 0.000001339 0.000000610 5 7 -0.000000555 -0.000001841 0.000003114 6 7 0.000000317 0.000000152 -0.000001330 7 7 -0.000000626 -0.000000068 0.000003820 8 7 -0.000000721 -0.000002156 0.000005176 9 7 -0.000000396 0.000004826 0.000000372 10 6 0.000000048 -0.000000302 -0.000000003 11 6 0.000000419 -0.000000590 -0.000001796 12 6 -0.000000141 -0.000001818 0.000001322 13 6 0.000000009 -0.000000214 -0.000000089 14 6 0.000000602 0.000000978 -0.000003126 15 6 0.000000551 -0.000001033 -0.000001821 16 6 0.000000206 -0.000001759 -0.000000517 17 6 -0.000000160 0.000001414 0.000000098 18 6 0.000000237 -0.000000636 -0.000001411 19 6 0.000000306 -0.000001695 -0.000000678 20 6 -0.000000088 0.000001505 0.000000026 21 6 -0.000000766 -0.000002802 0.000003537 22 6 0.000000562 -0.000002525 -0.000001657 23 6 0.000000038 -0.000000056 -0.000000423 24 6 0.000000196 0.000000506 -0.000000971 25 6 -0.000001407 -0.000000640 0.000005226 26 6 0.000000248 -0.000000197 -0.000001017 27 6 -0.000000018 0.000002335 -0.000000644 28 6 0.000000063 0.000000902 -0.000000619 29 6 -0.000000188 0.000003429 -0.000000200 30 6 -0.000000132 0.000002762 -0.000000353 31 6 -0.000000302 0.000003871 0.000000089 32 1 0.000000625 -0.000001801 -0.000002379 33 1 -0.000000237 -0.000001609 0.000001650 34 1 0.000000030 -0.000003184 0.000000780 35 1 0.000000412 0.000002206 -0.000002596 36 1 0.000000607 0.000001334 -0.000003168 37 1 0.000000915 0.000000735 -0.000004422 38 1 -0.000000491 0.000001446 0.000001932 39 1 -0.000000260 0.000002606 0.000000482 40 1 0.000000415 -0.000002919 -0.000001008 41 1 -0.000000251 0.000002763 0.000000237 42 1 -0.000000369 -0.000004184 0.000003049 43 1 0.000000609 -0.000003404 -0.000001682 44 1 -0.000001337 0.000000402 0.000006223 45 1 0.000000403 -0.000001601 -0.000001354 46 1 -0.000000059 0.000002854 -0.000000536 47 1 0.000000144 0.000000372 -0.000000711 48 1 -0.000000343 0.000004857 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000152 RMS 0.000000032 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= 4.37D-11 DEPred=-1.62D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 4.55D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00245 0.00344 0.00417 0.00618 Eigenvalues --- 0.00809 0.00996 0.01320 0.01381 0.01606 Eigenvalues --- 0.01730 0.01861 0.01916 0.02111 0.02122 Eigenvalues --- 0.02180 0.02187 0.02202 0.02223 0.02228 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02423 Eigenvalues --- 0.02503 0.02522 0.02540 0.03224 0.03997 Eigenvalues --- 0.04582 0.04948 0.05114 0.05207 0.05555 Eigenvalues --- 0.05671 0.05753 0.06024 0.06315 0.06374 Eigenvalues --- 0.07499 0.08042 0.08413 0.09311 0.12771 Eigenvalues --- 0.15059 0.15445 0.15659 0.15976 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16026 0.16063 0.16075 0.16599 0.17048 Eigenvalues --- 0.17908 0.19394 0.20085 0.21922 0.22167 Eigenvalues --- 0.22705 0.22843 0.23083 0.23929 0.24041 Eigenvalues --- 0.24431 0.24548 0.24715 0.24970 0.25072 Eigenvalues --- 0.25191 0.25670 0.25904 0.27013 0.27851 Eigenvalues --- 0.28189 0.29364 0.29727 0.30194 0.31501 Eigenvalues --- 0.32255 0.33328 0.33721 0.34604 0.34969 Eigenvalues --- 0.34982 0.35042 0.35251 0.35383 0.35871 Eigenvalues --- 0.35934 0.35942 0.35977 0.36023 0.36069 Eigenvalues --- 0.36158 0.36307 0.36421 0.36510 0.36734 Eigenvalues --- 0.37948 0.41418 0.41611 0.42233 0.42918 Eigenvalues --- 0.43508 0.45054 0.45563 0.46250 0.46843 Eigenvalues --- 0.47201 0.47369 0.48030 0.48121 0.48230 Eigenvalues --- 0.48512 0.49856 0.50542 0.51323 0.52586 Eigenvalues --- 0.53546 0.53716 0.55618 0.57439 0.61154 Eigenvalues --- 0.65366 0.66440 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.57611516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.56046004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 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2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 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0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.215615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564365 2.599738 2 9 0 -3.557549 -0.955327 1.729921 3 9 0 -6.923244 -0.957189 -1.512708 4 8 0 -0.782807 0.323116 -1.210239 5 7 0 -2.190561 1.985933 0.815620 6 7 0 1.565214 -1.041310 0.233658 7 7 0 -1.982735 2.729274 -0.292221 8 7 0 -3.806406 3.454595 0.811105 9 7 0 8.667116 0.760854 -1.745552 10 6 0 -1.503993 -0.181532 -0.113308 11 6 0 -0.863005 -1.542940 0.272733 12 6 0 -1.380976 0.814006 1.059735 13 6 0 -2.968604 -0.394062 -0.487074 14 6 0 -0.774510 -2.470659 -0.935668 15 6 0 0.493459 -1.360918 0.887011 16 6 0 -3.929609 -0.773166 0.442973 17 6 0 -3.407212 -0.213247 -1.795953 18 6 0 2.658377 -0.932548 1.061911 19 6 0 -5.260544 -0.969111 0.133819 20 6 0 -4.733949 -0.399360 -2.159469 21 6 0 -3.286368 2.421576 1.449632 22 6 0 2.399048 -1.179711 2.382767 23 6 0 -5.637135 -0.774500 -1.182902 24 6 0 3.955791 -0.572923 0.480530 25 6 0 -2.976795 3.597030 -0.247037 26 6 0 5.120948 -0.528482 1.253786 27 6 0 4.037102 -0.265717 -0.881615 28 6 0 6.333029 -0.185114 0.687679 29 6 0 5.244484 0.078270 -1.459422 30 6 0 6.401154 0.120750 -0.675784 31 6 0 7.651186 0.474050 -1.265736 32 1 0 -1.516315 -1.984653 1.025782 33 1 0 -0.338658 1.115814 1.145272 34 1 0 -1.705265 0.377005 1.998956 35 1 0 -0.101525 -2.047622 -1.677076 36 1 0 -1.756189 -2.607047 -1.386154 37 1 0 -0.393816 -3.444328 -0.632743 38 1 0 -1.026857 1.259224 -1.300674 39 1 0 -2.679469 0.074687 -2.539639 40 1 0 -5.971750 -1.258855 0.891597 41 1 0 -5.066914 -0.258217 -3.176688 42 1 0 -3.653793 1.967910 2.354818 43 1 0 3.073759 -1.158449 3.221037 44 1 0 -3.098811 4.356375 -1.001071 45 1 0 5.085967 -0.768376 2.306866 46 1 0 3.137400 -0.300159 -1.477316 47 1 0 7.227798 -0.154444 1.292097 48 1 0 5.298393 0.314678 -2.512217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724076 4.673601 0.000000 4 O 4.518631 4.240064 6.279779 0.000000 5 N 4.941197 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337499 8.666648 3.075663 4.858881 7 N 5.852246 4.488360 6.283966 2.841158 1.350206 8 N 7.008587 4.511492 5.880359 4.799390 2.183562 9 N 9.328482 12.824454 15.686466 9.475190 11.222725 10 C 3.786639 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344872 2.384911 3.809209 12 C 3.543364 2.883948 6.361708 2.398242 1.445141 13 C 4.970089 2.361554 4.124101 2.411435 2.822541 14 C 3.954069 4.140882 6.358498 2.807247 4.993338 15 C 1.743266 4.157604 7.805712 2.977127 4.290743 16 C 5.210169 1.351978 3.580559 3.719853 3.282648 17 C 6.197010 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251759 9.921528 4.310581 5.664838 19 C 6.520930 2.334078 2.340035 4.850409 4.315314 20 C 7.351546 4.101264 2.349997 4.127291 4.583623 21 C 5.785881 3.399349 5.780863 4.212632 1.338862 22 C 1.710311 5.996467 10.105908 5.029154 5.791526 23 C 7.462312 3.583561 1.340232 4.976947 4.846953 24 C 3.971400 7.626106 11.066800 5.110372 6.666159 25 C 6.972003 4.996958 6.157702 4.057074 2.083995 26 C 4.692372 8.702024 12.365267 6.453756 7.744187 27 C 4.963144 8.060671 11.000254 4.866852 6.836250 28 C 6.063410 9.975120 13.459813 7.382108 8.796669 29 C 6.277320 9.418918 12.211823 6.037407 8.005928 30 C 6.748413 10.301511 13.394102 7.206657 8.917441 31 C 8.171195 11.689860 14.646618 8.435526 10.172404 32 H 2.788439 2.392062 6.060899 3.296001 4.032906 33 H 3.236807 3.872041 7.397227 2.524693 2.072516 34 H 3.184678 2.297487 6.429554 3.339576 2.055346 35 H 4.386824 4.974418 6.910276 2.510474 5.181425 36 H 4.820702 3.960177 5.425542 3.092616 5.111942 37 H 3.909483 4.667603 7.042275 3.831247 5.900320 38 H 5.131424 4.526935 6.302763 0.971616 2.522105 39 H 6.390507 4.478961 4.486533 2.329452 3.892255 40 H 6.938960 2.573574 2.603272 5.817686 4.983153 41 H 8.298896 5.180632 2.589083 4.749572 5.408154 42 H 5.648153 2.990832 5.848356 4.863902 2.123796 43 H 2.442500 6.799922 11.062953 6.058412 6.586824 44 H 7.925228 5.990236 6.566736 4.655621 3.121583 45 H 4.421343 8.664767 12.603410 6.928484 7.921987 46 H 4.892428 7.452379 10.082137 3.978420 6.234656 47 H 6.760320 10.823900 14.448644 8.405923 9.670249 48 H 7.097918 9.901331 12.328223 6.219021 8.363732 6 7 8 9 10 6 N 0.000000 7 N 5.204017 0.000000 8 N 7.028578 2.251488 0.000000 9 N 7.589604 10.927313 13.014665 0.000000 10 C 3.206187 2.955333 4.401939 10.344263 0.000000 11 C 2.479799 4.452502 5.824844 10.010202 1.553488 12 C 3.578357 2.420361 3.594055 10.432479 1.543457 13 C 4.636150 3.281026 4.147210 11.760424 1.526419 14 C 2.980716 5.377093 6.881297 10.012137 2.539395 15 C 1.295252 4.924611 6.456297 8.845393 2.526145 16 C 5.505342 4.074053 4.245546 12.877125 2.557946 17 C 5.434154 3.598440 4.517651 12.113663 2.540579 18 C 1.375804 6.064860 7.816863 6.845028 4.389816 19 C 6.826869 4.960201 4.705572 14.159962 3.846170 20 C 6.768945 4.565539 4.953546 13.457562 3.829731 21 C 6.083422 2.197314 1.321092 12.484109 3.520769 22 C 2.309352 6.452577 7.902821 7.752257 4.739250 23 C 7.345179 5.140465 5.021243 14.397412 4.310279 24 C 2.448508 6.838694 8.751108 5.378753 5.505913 25 C 6.509617 1.320303 1.352112 12.077670 4.057654 26 C 3.734555 7.966518 9.785628 4.820137 6.773416 27 C 2.820569 6.749503 8.844583 4.820505 5.594741 28 C 4.865312 8.865990 10.773618 3.501919 7.877849 29 C 4.202025 7.786069 9.923380 3.501743 6.886325 30 C 5.056065 8.788692 10.840648 2.586256 7.930896 31 C 6.448531 9.942142 12.019706 1.159566 9.250686 32 H 3.318611 4.916888 5.905593 10.905062 2.132821 33 H 3.018104 2.715258 4.196051 9.465032 2.150613 34 H 3.977930 3.295398 3.911182 11.034263 2.194113 35 H 2.727927 5.317471 7.084602 9.207676 2.809729 36 H 4.013358 5.452002 6.765711 10.959800 2.750793 37 H 3.219152 6.383884 7.831067 10.050989 3.485419 38 H 3.790180 2.022802 4.123731 9.716964 1.926986 39 H 5.191720 3.547274 4.890936 11.395016 2.708223 40 H 7.568754 5.763579 5.187659 15.011002 4.704392 41 H 7.498587 5.172757 5.592526 13.845947 4.699423 42 H 6.386922 3.221634 2.148621 13.041274 3.915787 43 H 3.348711 7.281861 8.626971 7.722459 5.747003 44 H 7.239661 2.096558 2.144267 12.325545 4.891234 45 H 4.094922 8.303935 9.957162 5.620077 7.044800 46 H 2.438956 6.066110 8.218971 5.636973 4.839124 47 H 5.828523 9.780582 11.619387 3.483780 8.844211 48 H 4.828578 7.985829 10.188273 3.483553 7.230038 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482223 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538437 3.649087 1.392205 3.573112 4.871415 18 C 3.659987 4.400776 5.861078 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712493 4.803953 2.431744 4.633048 6.126291 21 C 4.793242 2.523255 3.432146 5.994418 5.376885 22 C 3.901945 4.473691 6.137176 4.769699 2.429278 23 C 5.049920 5.066326 2.783876 5.155890 6.497124 24 C 4.919848 5.544380 6.993962 5.289874 3.574060 25 C 5.581895 3.464031 3.998312 6.491619 6.157108 26 C 6.148112 6.641909 8.275839 6.581958 4.716050 27 C 5.193733 5.855785 7.017981 5.293042 4.109125 28 C 7.334764 7.787332 9.377850 7.640423 5.960102 29 C 6.552107 7.126303 8.283923 6.557411 5.490833 30 C 7.512360 8.003386 9.385788 7.633681 6.287967 31 C 8.884063 9.332917 10.683626 8.931550 7.696394 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443965 4.169301 2.625513 34 H 2.715775 1.085481 2.893253 4.193747 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222175 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217853 2.427993 2.676879 3.756186 3.736639 39 H 3.718291 3.897200 2.125170 3.560952 4.885731 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587653 5.716912 3.413998 5.323702 6.974765 42 H 4.944659 2.859096 3.758291 6.230447 5.516816 43 H 4.933401 5.329773 7.130535 5.814574 3.485200 44 H 6.436095 4.443676 4.779938 7.212146 7.011184 45 H 6.334660 6.773524 8.533600 6.910642 4.843369 46 H 4.539869 5.300351 6.186492 4.506383 3.702117 47 H 8.272129 8.666192 10.353235 8.623498 6.853538 48 H 7.012097 7.590925 8.540887 6.864675 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410791 4.182190 6.836700 4.138296 4.804038 22 C 6.631741 7.218616 1.368577 7.985705 8.492380 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888032 7.715281 1.466499 9.231360 9.083574 25 C 4.525768 4.135530 7.347488 5.119590 4.766143 26 C 9.090097 9.062549 2.502867 10.451021 10.430051 27 C 8.092004 7.500439 2.474437 9.379344 8.864655 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407871 8.663145 3.750577 10.676658 10.014356 30 C 10.429543 9.877772 4.258803 11.740462 11.245549 31 C 11.772427 11.092415 5.685473 13.067296 12.448018 32 H 2.762491 3.830870 4.305378 3.980725 4.797098 33 H 4.117815 4.453452 3.631109 5.440120 5.704003 34 H 2.948166 4.200757 4.651274 4.234474 5.202708 35 H 4.557749 3.782411 4.045058 5.572970 4.940529 36 H 3.381210 2.936681 5.318398 4.156159 3.786681 37 H 4.560056 4.568753 4.300787 5.513561 5.517199 38 H 3.949289 2.842457 4.895571 4.994732 4.151020 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353315 4.695439 7.065958 4.017534 5.210518 43 H 7.544087 8.250248 2.210294 8.889735 9.512433 44 H 5.393299 4.648483 8.085407 5.858486 5.160676 45 H 9.206233 9.448565 2.733141 10.574153 10.794215 46 H 7.338519 6.552941 2.660273 8.577220 7.901475 47 H 11.206764 11.074428 4.640910 12.568372 12.452176 48 H 9.750517 8.750960 4.615154 10.960874 10.063904 21 22 23 24 25 21 C 0.000000 22 C 6.794407 0.000000 23 C 4.761433 8.801048 0.000000 24 C 7.896522 2.531827 9.738166 0.000000 25 C 2.087154 7.657207 5.202262 8.122722 0.000000 26 C 8.912023 3.017853 11.033328 1.399103 9.211175 27 C 8.141835 3.764943 9.692291 1.398723 8.032326 28 C 9.995409 4.397584 12.129768 2.417553 10.092132 29 C 9.312847 4.943829 10.918485 2.418305 9.024465 30 C 10.181320 5.202191 12.082179 2.792498 10.010708 31 C 11.436615 6.605411 13.347105 4.219187 11.124061 32 H 4.767347 4.221305 4.829484 5.677520 5.908321 33 H 3.238309 3.780987 6.088312 4.662190 3.880042 34 H 2.642332 4.406366 5.187465 5.937637 4.126722 35 H 6.316111 4.846490 5.701581 4.826159 6.494173 36 H 5.972452 5.788614 4.296659 6.344201 6.424799 37 H 6.863816 4.692748 5.909573 5.329486 7.510078 38 H 3.744414 5.590436 5.040295 5.599664 3.221451 39 H 4.668029 7.182962 3.362981 7.318982 4.213232 40 H 4.590016 8.502948 2.156413 9.959697 5.817719 41 H 5.635111 9.353999 2.137026 9.740816 5.273934 42 H 1.077114 6.822404 4.895909 8.238603 3.143566 43 H 7.510372 1.076282 9.768407 2.937890 8.441050 44 H 3.128030 8.504415 5.727306 8.732728 1.077061 45 H 9.000368 2.719281 11.276676 2.156618 9.517737 46 H 7.565690 4.027284 8.792277 2.139469 7.354254 47 H 10.826282 5.055448 13.115509 3.397027 10.980719 48 H 9.686763 5.882199 11.069741 3.398080 9.186055 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118280 8.060078 7.492683 8.367459 33 H 5.702875 5.016391 6.812724 6.247592 7.052054 34 H 6.926208 6.456435 8.163919 7.768438 8.540136 35 H 6.178346 4.575607 7.103836 5.757309 6.927428 36 H 7.654066 6.268860 8.694940 7.498381 8.630629 37 H 6.517190 5.458804 7.590548 6.699442 7.673543 38 H 6.893233 5.305161 7.759354 6.383539 7.540687 39 H 8.694848 6.926561 9.576439 7.997244 9.270048 40 H 11.122615 10.213115 12.353221 11.537725 12.547859 41 H 11.112815 9.388851 12.037332 10.458831 11.743710 42 H 9.189142 8.637909 10.351400 9.864001 10.662951 43 H 2.908250 4.307755 4.241240 5.305490 5.281394 44 H 9.823983 8.502897 10.603613 9.387377 10.406521 45 H 1.080626 3.393994 2.125353 3.863530 3.378826 46 H 3.383121 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370330 3.318743 0.000000 34 H 9.910136 2.561288 1.772633 0.000000 35 H 8.162876 3.051399 4.246081 4.686577 0.000000 36 H 9.899816 2.502469 4.719874 4.512885 1.770736 37 H 8.970865 2.478176 4.894821 4.821651 1.768291 38 H 8.713560 4.021779 2.544963 3.482256 3.454439 39 H 10.416561 4.278555 4.487974 4.651807 3.448769 40 H 13.901130 4.516159 6.118425 4.701614 6.455988 41 H 12.881693 5.766115 6.551618 6.204150 5.486884 42 H 11.964221 4.685927 3.630316 2.540548 6.708150 43 H 6.614304 5.154662 4.596267 5.166253 5.904623 44 H 11.432626 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834518 5.858841 6.894021 6.664708 46 H 4.584586 5.546177 4.578856 5.999535 3.685670 47 H 2.667729 8.937567 7.673745 8.976730 8.131364 48 H 2.667348 8.015274 6.767229 8.331013 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061808 4.609114 2.381027 0.000000 40 H 4.977623 6.181687 5.966468 4.938707 0.000000 41 H 4.436655 6.201678 4.705754 2.493301 4.286134 42 H 6.206933 6.988941 4.556935 5.337538 4.233905 43 H 6.830304 5.665769 6.565521 8.234419 9.341179 44 H 7.102124 8.264601 3.738329 4.569014 6.585346 45 H 7.989631 6.769789 7.381878 9.192462 11.158703 46 H 5.410846 4.802977 4.450158 5.924947 9.460838 47 H 9.690217 8.521581 8.766997 10.624906 13.251724 48 H 7.718266 7.075577 6.509131 7.981518 11.877629 41 42 43 44 45 41 H 0.000000 42 H 6.127815 0.000000 43 H 10.392876 7.468897 0.000000 44 H 5.468199 4.156292 9.291938 0.000000 45 H 11.550351 9.158218 2.244291 10.207649 0.000000 46 H 8.378567 8.120942 4.776530 7.797464 4.282076 47 H 13.082077 11.137450 4.688803 11.499781 2.448287 48 H 10.402371 10.322928 6.323709 9.440970 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900781 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005249392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607087859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1296. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3190 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000657 -0.000003388 -0.000002063 2 9 0.000000400 -0.000003343 -0.000000853 3 9 0.000000201 0.000000018 -0.000000479 4 8 -0.000000182 0.000001353 0.000000583 5 7 -0.000000469 -0.000001962 0.000002694 6 7 0.000000318 0.000000043 -0.000001452 7 7 -0.000000869 -0.000000310 0.000003998 8 7 -0.000001206 -0.000002292 0.000004735 9 7 -0.000000359 0.000004818 0.000000319 10 6 0.000000138 -0.000000195 0.000000018 11 6 0.000000434 -0.000000641 -0.000001762 12 6 -0.000000245 -0.000001607 0.000001367 13 6 0.000000007 -0.000000215 -0.000000120 14 6 0.000000594 0.000000930 -0.000003125 15 6 0.000000369 -0.000000885 -0.000001698 16 6 0.000000126 -0.000001775 -0.000000474 17 6 -0.000000188 0.000001378 0.000000049 18 6 0.000000231 -0.000000738 -0.000001293 19 6 0.000000405 -0.000001676 -0.000000619 20 6 -0.000000084 0.000001490 0.000000059 21 6 -0.000000333 -0.000002686 0.000003945 22 6 0.000000606 -0.000002373 -0.000001607 23 6 -0.000000032 -0.000000046 -0.000000561 24 6 0.000000285 0.000000492 -0.000000934 25 6 -0.000001014 -0.000000338 0.000005459 26 6 0.000000298 -0.000000205 -0.000000990 27 6 -0.000000045 0.000002386 -0.000000739 28 6 0.000000094 0.000000849 -0.000000564 29 6 -0.000000268 0.000003465 -0.000000250 30 6 -0.000000085 0.000002733 -0.000000305 31 6 -0.000000361 0.000003903 0.000000179 32 1 0.000000595 -0.000001810 -0.000002393 33 1 -0.000000294 -0.000001618 0.000001694 34 1 0.000000046 -0.000003188 0.000000730 35 1 0.000000426 0.000002216 -0.000002615 36 1 0.000000627 0.000001345 -0.000003158 37 1 0.000000901 0.000000748 -0.000004426 38 1 -0.000000556 0.000001398 0.000001918 39 1 -0.000000271 0.000002612 0.000000514 40 1 0.000000391 -0.000002916 -0.000001007 41 1 -0.000000245 0.000002759 0.000000229 42 1 -0.000000412 -0.000004231 0.000003110 43 1 0.000000619 -0.000003414 -0.000001722 44 1 -0.000001357 0.000000409 0.000006178 45 1 0.000000384 -0.000001618 -0.000001358 46 1 -0.000000053 0.000002888 -0.000000530 47 1 0.000000125 0.000000339 -0.000000730 48 1 -0.000000352 0.000004898 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 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 0.000000184 RMS 0.000000050 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 21 27 DE= 1.09D-11 DEPred=-1.22D-11 R=-8.98D-01 Trust test=-8.98D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00266 0.00335 0.00368 0.00625 Eigenvalues --- 0.00812 0.00990 0.01300 0.01407 0.01606 Eigenvalues --- 0.01677 0.01861 0.01919 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02223 0.02228 Eigenvalues --- 0.02233 0.02241 0.02256 0.02262 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02447 Eigenvalues --- 0.02515 0.02538 0.02587 0.03231 0.04001 Eigenvalues --- 0.04660 0.04951 0.05156 0.05246 0.05553 Eigenvalues --- 0.05669 0.05750 0.06031 0.06332 0.06384 Eigenvalues --- 0.07504 0.08041 0.08472 0.09288 0.12826 Eigenvalues --- 0.15002 0.15346 0.15535 0.15973 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16026 0.16065 0.16095 0.16599 0.17075 Eigenvalues --- 0.17910 0.19370 0.20292 0.21910 0.22122 Eigenvalues --- 0.22632 0.22828 0.23149 0.23946 0.23999 Eigenvalues --- 0.24416 0.24479 0.24695 0.24964 0.25073 Eigenvalues --- 0.25174 0.25631 0.25869 0.27025 0.28071 Eigenvalues --- 0.28162 0.29358 0.29671 0.30191 0.31556 Eigenvalues --- 0.32279 0.33264 0.33781 0.34615 0.34965 Eigenvalues --- 0.34982 0.35049 0.35215 0.35386 0.35896 Eigenvalues --- 0.35934 0.35947 0.35974 0.36023 0.36068 Eigenvalues --- 0.36160 0.36310 0.36432 0.36518 0.36778 Eigenvalues --- 0.38058 0.41582 0.41748 0.42240 0.42920 Eigenvalues --- 0.43514 0.45107 0.45534 0.46277 0.46884 Eigenvalues --- 0.47201 0.47330 0.47986 0.48138 0.48256 Eigenvalues --- 0.48625 0.49880 0.50675 0.51604 0.52462 Eigenvalues --- 0.53494 0.53699 0.55617 0.57457 0.61582 Eigenvalues --- 0.65421 0.66631 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.84644915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37609 0.62391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -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 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000219 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.258850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564381 2.599743 2 9 0 -3.557549 -0.955307 1.729927 3 9 0 -6.923246 -0.957189 -1.512698 4 8 0 -0.782806 0.323099 -1.210247 5 7 0 -2.190550 1.985936 0.815602 6 7 0 1.565210 -1.041313 0.233664 7 7 0 -1.982726 2.729266 -0.292246 8 7 0 -3.806387 3.454607 0.811085 9 7 0 8.667101 0.760891 -1.745547 10 6 0 -1.503991 -0.181538 -0.113311 11 6 0 -0.863007 -1.542945 0.272740 12 6 0 -1.380969 0.814009 1.059725 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470673 -0.935655 15 6 0 0.493457 -1.360924 0.887018 16 6 0 -3.929609 -0.773157 0.442979 17 6 0 -3.407212 -0.213263 -1.795954 18 6 0 2.658374 -0.932556 1.061916 19 6 0 -5.260545 -0.969100 0.133827 20 6 0 -4.733950 -0.399375 -2.159468 21 6 0 -3.286350 2.421591 1.449618 22 6 0 2.399049 -1.179725 2.382771 23 6 0 -5.637136 -0.774502 -1.182896 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976781 3.597029 -0.247063 26 6 0 5.120954 -0.528534 1.253777 27 6 0 4.037085 -0.265659 -0.881598 28 6 0 6.333032 -0.185156 0.687672 29 6 0 5.244464 0.078339 -1.459405 30 6 0 6.401144 0.120769 -0.675779 31 6 0 7.651173 0.474079 -1.265731 32 1 0 -1.516320 -1.984651 1.025791 33 1 0 -0.338649 1.115813 1.145258 34 1 0 -1.705258 0.377015 1.998949 35 1 0 -0.101527 -2.047643 -1.677064 36 1 0 -1.756193 -2.607060 -1.386141 37 1 0 -0.393824 -3.444341 -0.632722 38 1 0 -1.026855 1.259206 -1.300690 39 1 0 -2.679468 0.074660 -2.539643 40 1 0 -5.971752 -1.258833 0.891609 41 1 0 -5.066915 -0.258242 -3.176687 42 1 0 -3.653773 1.967935 2.354810 43 1 0 3.073762 -1.158465 3.221040 44 1 0 -3.098798 4.356368 -1.001103 45 1 0 5.085982 -0.768478 2.306847 46 1 0 3.137374 -0.300062 -1.477289 47 1 0 7.227809 -0.154526 1.292079 48 1 0 5.298363 0.314794 -2.512189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941212 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666646 3.075659 4.858871 7 N 5.852263 4.488355 6.283963 2.841157 1.350206 8 N 7.008602 4.511489 5.880368 4.799393 2.183562 9 N 9.328481 12.824442 15.686457 9.475175 11.222691 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543379 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140887 6.358500 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282646 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251756 9.921527 4.310581 5.664833 19 C 6.520932 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583627 21 C 5.785894 3.399347 5.780873 4.212635 1.338862 22 C 1.710311 5.996468 10.105909 5.029161 5.791533 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066797 5.110368 6.666146 25 C 6.972020 4.996953 6.157704 4.057076 2.083995 26 C 4.692372 8.702026 12.365269 6.453764 7.744201 27 C 4.963143 8.060654 11.000243 4.866825 6.836198 28 C 6.063410 9.975120 13.459813 7.382111 8.796673 29 C 6.277319 9.418900 12.211811 6.037380 8.005874 30 C 6.748412 10.301501 13.394096 7.206645 8.917414 31 C 8.171194 11.689848 14.646611 8.435512 10.172373 32 H 2.788438 2.392064 6.060896 3.296001 4.032906 33 H 3.236825 3.872039 7.397228 2.524693 2.072516 34 H 3.184692 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974422 6.910279 2.510474 5.181425 36 H 4.820697 3.960184 5.425544 3.092613 5.111943 37 H 3.909471 4.667607 7.042275 3.831247 5.900320 38 H 5.131439 4.526933 6.302760 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329452 3.892260 40 H 6.938963 2.573574 2.603272 5.817686 4.983151 41 H 8.298898 5.180632 2.589083 4.749572 5.408159 42 H 5.648164 2.990833 5.848370 4.863905 2.123795 43 H 2.442501 6.799924 11.062954 6.058420 6.586833 44 H 7.925245 5.990231 6.566736 4.655622 3.121582 45 H 4.421344 8.664778 12.603416 6.928504 7.922028 46 H 4.892425 7.452353 10.082120 3.978373 6.234574 47 H 6.760321 10.823904 14.448648 8.405933 9.670269 48 H 7.097917 9.901307 12.328206 6.218982 8.363655 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927278 13.014622 0.000000 10 C 3.206182 2.955332 4.401941 10.344249 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578347 2.420361 3.594055 10.432453 1.543457 13 C 4.636147 3.281024 4.147214 11.760412 1.526419 14 C 2.980719 5.377092 6.881301 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074049 4.245547 12.877113 2.557947 17 C 5.434151 3.598441 4.517661 12.113651 2.540580 18 C 1.375804 6.064858 7.816857 6.845027 4.389815 19 C 6.826867 4.960196 4.705575 14.159951 3.846170 20 C 6.768942 4.565539 4.953558 13.457552 3.829731 21 C 6.083411 2.197314 1.321092 12.484070 3.520772 22 C 2.309352 6.452588 7.902827 7.752256 4.739254 23 C 7.345177 5.140463 5.021251 14.397403 4.310279 24 C 2.448508 6.838684 8.751093 5.378752 5.505908 25 C 6.509608 1.320303 1.352112 12.077629 4.057655 26 C 3.734553 7.966537 9.785643 4.820137 6.773421 27 C 2.820570 6.749447 8.844524 4.820504 5.594718 28 C 4.865311 8.865999 10.773622 3.501919 7.877850 29 C 4.202024 7.786010 9.923317 3.501742 6.886302 30 C 5.056064 8.788665 10.840615 2.586256 7.930885 31 C 6.448530 9.942110 12.019667 1.159566 9.250672 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018092 2.715260 4.196050 9.465002 2.150613 34 H 3.977920 3.295398 3.911182 11.034239 2.194112 35 H 2.727929 5.317471 7.084606 9.207681 2.809730 36 H 4.013360 5.452000 6.765716 10.959805 2.750793 37 H 3.219159 6.383883 7.831070 10.051006 3.485419 38 H 3.790176 2.022802 4.123734 9.716944 1.926986 39 H 5.191717 3.547278 4.890947 11.395005 2.708223 40 H 7.568752 5.763573 5.187659 15.010992 4.704393 41 H 7.498585 5.172759 5.592540 13.845937 4.699424 42 H 6.386910 3.221634 2.148621 13.041235 3.915791 43 H 3.348711 7.281875 8.626979 7.722458 5.747008 44 H 7.239653 2.096558 2.144267 12.325503 4.891234 45 H 4.094919 8.303983 9.957208 5.620078 7.044815 46 H 2.438957 6.066019 8.218882 5.636973 4.839086 47 H 5.828522 9.780609 11.619410 3.483780 8.844218 48 H 4.828578 7.985742 10.188182 3.483552 7.230006 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850050 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901945 4.473697 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544368 6.993958 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641918 8.275843 6.581949 4.716049 27 C 5.193733 5.855743 7.017963 5.293061 4.109125 28 C 7.334763 7.787334 9.377851 7.640418 5.960101 29 C 6.552106 7.126260 8.283904 6.557429 5.490832 30 C 7.512359 8.003365 9.385778 7.633687 6.287966 31 C 8.884061 9.332893 10.683615 8.931557 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161255 3.517175 1.086993 2.720313 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756185 3.736642 39 H 3.718289 3.897202 2.125170 3.560948 4.885730 40 H 5.153929 5.039863 3.415770 5.640809 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944661 2.859096 3.758299 6.230452 5.516813 43 H 4.933402 5.329781 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334657 6.773554 8.533612 6.910622 4.843366 46 H 4.539869 5.300285 6.186463 4.506416 3.702117 47 H 8.272127 8.666205 10.353241 8.623486 6.853537 48 H 7.012097 7.590867 8.540861 6.864701 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182201 6.836693 4.138301 4.804050 22 C 6.631743 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715278 1.466499 9.231356 9.083571 25 C 4.525766 4.135536 7.347485 5.119588 4.766149 26 C 9.090100 9.062553 2.502867 10.451024 10.430055 27 C 8.091988 7.500423 2.474437 9.379330 8.864642 28 C 10.282384 10.051942 3.768524 11.633242 11.429356 29 C 9.407854 8.663128 3.750576 10.676644 10.014341 30 C 10.429534 9.877764 4.258803 11.740454 11.245541 31 C 11.772417 11.092405 5.685472 13.067286 12.448010 32 H 2.762490 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704005 34 H 2.948165 4.200758 4.651268 4.234474 5.202709 35 H 4.557753 3.782412 4.045057 5.572975 4.940530 36 H 3.381216 2.936677 5.318398 4.156164 3.786679 37 H 4.560059 4.568751 4.300788 5.513564 5.517197 38 H 3.949286 2.842456 4.895574 4.994729 4.151017 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353322 4.695452 7.065948 4.017544 5.210533 43 H 7.544090 8.250252 2.210294 8.889736 9.512436 44 H 5.393296 4.648487 8.085406 5.858483 5.160680 45 H 9.206243 9.448576 2.733140 10.574161 10.794224 46 H 7.338494 6.552915 2.660272 8.577199 7.901453 47 H 11.206769 11.074434 4.640910 12.568376 12.452181 48 H 9.750494 8.750936 4.615154 10.960854 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761443 8.801049 0.000000 24 C 7.896506 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202264 8.122710 0.000000 26 C 8.912034 3.017854 11.033330 1.399103 9.211194 27 C 8.141780 3.764942 9.692278 1.398723 8.032267 28 C 9.995409 4.397585 12.129768 2.417553 10.092139 29 C 9.312789 4.943827 10.918471 2.418304 9.024401 30 C 10.181289 5.202190 12.082172 2.792497 10.010678 31 C 11.436579 6.605410 13.347096 4.219186 11.124024 32 H 4.767348 4.221305 4.829481 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662175 3.880042 34 H 2.642331 4.406370 5.187465 5.937625 4.126722 35 H 6.316115 4.846486 5.701584 4.826161 6.494175 36 H 5.972458 5.788612 4.296661 6.344203 6.424800 37 H 6.863819 4.692742 5.909573 5.329493 7.510079 38 H 3.744417 5.590447 5.040292 5.599660 3.221453 39 H 4.668040 7.182965 3.362981 7.318979 4.213241 40 H 4.590020 8.502948 2.156413 9.959693 5.817716 41 H 5.635124 9.354001 2.137026 9.740814 5.273943 42 H 1.077115 6.822404 4.895922 8.238585 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441062 44 H 3.128030 8.504426 5.727306 8.732717 1.077061 45 H 9.000407 2.719283 11.276685 2.156618 9.517787 46 H 7.565608 4.027282 8.792257 2.139469 7.354160 47 H 10.826299 5.055449 13.115514 3.397027 10.980747 48 H 9.686682 5.882198 11.069721 3.398080 9.185961 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702887 5.016340 6.812726 6.247542 7.052029 34 H 6.926216 6.456398 8.163920 7.768400 8.540116 35 H 6.178336 4.575625 7.103829 5.757325 6.927432 36 H 7.654058 6.268875 8.694934 7.498396 8.630633 37 H 6.517177 5.458838 7.590542 6.699476 7.673556 38 H 6.893248 5.305124 7.759362 6.383500 7.540671 39 H 8.694853 6.926544 9.576441 7.997226 9.270040 40 H 11.122617 10.213103 12.353221 11.537711 12.547851 41 H 11.112819 9.388839 12.037333 10.458818 11.743703 42 H 9.189149 8.637857 10.351397 9.863946 10.662919 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824005 8.502837 10.603623 9.387310 10.406490 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370302 3.318744 0.000000 34 H 9.910113 2.561288 1.772633 0.000000 35 H 8.162881 3.051399 4.246079 4.686576 0.000000 36 H 9.899821 2.502469 4.719873 4.512885 1.770736 37 H 8.970880 2.478176 4.894821 4.821650 1.768291 38 H 8.713542 4.021779 2.544966 3.482257 3.454438 39 H 10.416551 4.278551 4.487976 4.651808 3.448767 40 H 13.901121 4.516158 6.118425 4.701614 6.455993 41 H 12.881685 5.766111 6.551621 6.204152 5.486884 42 H 11.964185 4.685930 3.630313 2.540547 6.708154 43 H 6.614303 5.154663 4.596277 5.166259 5.904619 44 H 11.432588 6.842591 4.767230 5.174700 7.102951 45 H 4.570280 6.834514 5.858880 6.894048 6.664688 46 H 4.584586 5.546181 4.578777 5.999479 3.685706 47 H 2.667728 8.937565 7.673762 8.976741 8.131352 48 H 2.667348 8.015277 6.767161 8.330963 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935385 4.792731 0.000000 39 H 3.061801 4.609109 2.381026 0.000000 40 H 4.977630 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201674 4.705752 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337550 4.233913 43 H 6.830301 5.665763 6.565534 8.234423 9.341180 44 H 7.102124 8.264602 3.738330 4.569022 6.585340 45 H 7.989613 6.769756 7.381911 9.192474 11.158711 46 H 5.410873 4.803035 4.450091 5.924919 9.460819 47 H 9.690206 8.521564 8.767017 10.624913 13.251728 48 H 7.718289 7.075627 6.509072 7.981492 11.877610 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392879 7.468899 0.000000 44 H 5.468206 4.156292 9.291952 0.000000 45 H 11.550360 9.158252 2.244297 10.207703 0.000000 46 H 8.378547 8.120867 4.776526 7.797367 4.282076 47 H 13.082082 11.137462 4.688805 11.499812 2.448288 48 H 10.402351 10.322853 6.323706 9.440869 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007942299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609780834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 797. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000638 -0.000003259 -0.000002056 2 9 0.000000379 -0.000003327 -0.000000898 3 9 0.000000036 0.000000001 -0.000000552 4 8 -0.000000266 0.000001390 0.000000655 5 7 -0.000000766 -0.000001554 0.000002995 6 7 0.000000123 0.000000104 -0.000001388 7 7 -0.000000825 -0.000000318 0.000004091 8 7 -0.000001187 -0.000002215 0.000005261 9 7 -0.000000359 0.000004824 0.000000353 10 6 -0.000000080 -0.000000312 0.000000060 11 6 0.000000449 -0.000000599 -0.000001794 12 6 -0.000000184 -0.000001748 0.000001333 13 6 -0.000000086 -0.000000265 -0.000000138 14 6 0.000000598 0.000001022 -0.000003097 15 6 0.000000478 -0.000001032 -0.000001791 16 6 0.000000383 -0.000001683 -0.000000680 17 6 0.000000010 0.000001396 0.000000362 18 6 0.000000345 -0.000000668 -0.000001402 19 6 0.000000346 -0.000001712 -0.000000606 20 6 -0.000000073 0.000001531 -0.000000056 21 6 -0.000000305 -0.000003118 0.000003643 22 6 0.000000500 -0.000002488 -0.000001525 23 6 0.000000060 -0.000000077 -0.000000343 24 6 0.000000225 0.000000516 -0.000001020 25 6 -0.000000866 -0.000000501 0.000004994 26 6 0.000000286 -0.000000182 -0.000000967 27 6 0.000000020 0.000002344 -0.000000674 28 6 0.000000119 0.000000963 -0.000000823 29 6 -0.000000028 0.000003435 -0.000000137 30 6 -0.000000066 0.000002773 -0.000000389 31 6 -0.000000553 0.000003811 0.000000216 32 1 0.000000670 -0.000001797 -0.000002410 33 1 -0.000000282 -0.000001637 0.000001660 34 1 0.000000070 -0.000003136 0.000000729 35 1 0.000000398 0.000002182 -0.000002583 36 1 0.000000629 0.000001332 -0.000003172 37 1 0.000000912 0.000000725 -0.000004431 38 1 -0.000000474 0.000001420 0.000001884 39 1 -0.000000299 0.000002609 0.000000465 40 1 0.000000396 -0.000002925 -0.000001019 41 1 -0.000000261 0.000002769 0.000000209 42 1 -0.000000384 -0.000004138 0.000002998 43 1 0.000000626 -0.000003406 -0.000001666 44 1 -0.000001403 0.000000494 0.000006174 45 1 0.000000386 -0.000001591 -0.000001327 46 1 -0.000000092 0.000002839 -0.000000545 47 1 0.000000113 0.000000375 -0.000000701 48 1 -0.000000360 0.000004831 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 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 0.000000268 RMS 0.000000055 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= -3.32D-11 DEPred=-2.26D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00216 0.00360 0.00410 0.00614 Eigenvalues --- 0.00804 0.00994 0.01305 0.01380 0.01606 Eigenvalues --- 0.01722 0.01862 0.01914 0.02111 0.02122 Eigenvalues --- 0.02180 0.02188 0.02203 0.02223 0.02230 Eigenvalues --- 0.02233 0.02242 0.02256 0.02263 0.02285 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02447 Eigenvalues --- 0.02514 0.02539 0.02571 0.03219 0.04007 Eigenvalues --- 0.04639 0.04959 0.05199 0.05291 0.05570 Eigenvalues --- 0.05672 0.05752 0.06026 0.06319 0.06382 Eigenvalues --- 0.07518 0.08135 0.08465 0.09332 0.12709 Eigenvalues --- 0.14989 0.15292 0.15574 0.15978 0.15986 Eigenvalues --- 0.15999 0.16001 0.16001 0.16002 0.16012 Eigenvalues --- 0.16027 0.16043 0.16069 0.16525 0.17061 Eigenvalues --- 0.17965 0.19454 0.20551 0.21928 0.22182 Eigenvalues --- 0.22693 0.22879 0.23100 0.23959 0.24061 Eigenvalues --- 0.24385 0.24559 0.24699 0.24967 0.25076 Eigenvalues --- 0.25188 0.25702 0.25930 0.27088 0.28088 Eigenvalues --- 0.28228 0.29378 0.29843 0.30075 0.31952 Eigenvalues --- 0.32324 0.33296 0.33713 0.34639 0.34964 Eigenvalues --- 0.34983 0.35046 0.35237 0.35390 0.35892 Eigenvalues --- 0.35929 0.35949 0.35978 0.36027 0.36066 Eigenvalues --- 0.36157 0.36330 0.36444 0.36524 0.36713 Eigenvalues --- 0.37910 0.41362 0.41731 0.42296 0.42933 Eigenvalues --- 0.43521 0.45066 0.45631 0.46269 0.46710 Eigenvalues --- 0.47103 0.47378 0.47971 0.48072 0.48281 Eigenvalues --- 0.48583 0.49927 0.50154 0.51169 0.52475 Eigenvalues --- 0.53549 0.53774 0.55702 0.57394 0.61452 Eigenvalues --- 0.65474 0.66268 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.56717691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47980 0.52020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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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3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13625 -0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07020 -0.00000 -0.00002 -0.00000 -0.00002 -3.07023 D90 0.07109 -0.00000 -0.00002 -0.00000 -0.00002 0.07107 D91 0.07337 -0.00000 -0.00002 -0.00000 -0.00002 0.07334 D92 -3.06852 -0.00000 -0.00002 -0.00000 -0.00002 -3.06855 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 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-0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.604123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564372 2.599740 2 9 0 -3.557549 -0.955319 1.729923 3 9 0 -6.923244 -0.957192 -1.512705 4 8 0 -0.782807 0.323110 -1.210242 5 7 0 -2.190558 1.985935 0.815611 6 7 0 1.565212 -1.041311 0.233661 7 7 0 -1.982732 2.729271 -0.292232 8 7 0 -3.806400 3.454600 0.811095 9 7 0 8.667110 0.760868 -1.745550 10 6 0 -1.503993 -0.181534 -0.113309 11 6 0 -0.863006 -1.542941 0.272736 12 6 0 -1.380975 0.814009 1.059731 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774511 -2.470664 -0.935661 15 6 0 0.493458 -1.360919 0.887014 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407212 -0.213254 -1.795953 18 6 0 2.658376 -0.932551 1.061913 19 6 0 -5.260544 -0.969108 0.133822 20 6 0 -4.733949 -0.399367 -2.159469 21 6 0 -3.286361 2.421584 1.449626 22 6 0 2.399050 -1.179717 2.382769 23 6 0 -5.637135 -0.774503 -1.182900 24 6 0 3.955790 -0.572924 0.480532 25 6 0 -2.976789 3.597031 -0.247048 26 6 0 5.120951 -0.528507 1.253781 27 6 0 4.037095 -0.265690 -0.881608 28 6 0 6.333031 -0.185135 0.687675 29 6 0 5.244476 0.078301 -1.459415 30 6 0 6.401151 0.120757 -0.675782 31 6 0 7.651181 0.474061 -1.265734 32 1 0 -1.516317 -1.984651 1.025787 33 1 0 -0.338656 1.115815 1.145267 34 1 0 -1.705263 0.377010 1.998953 35 1 0 -0.101526 -2.047630 -1.677070 36 1 0 -1.756191 -2.607053 -1.386147 37 1 0 -0.393818 -3.444332 -0.632732 38 1 0 -1.026857 1.259217 -1.300682 39 1 0 -2.679469 0.074676 -2.539640 40 1 0 -5.971750 -1.258848 0.891602 41 1 0 -5.066914 -0.258229 -3.176688 42 1 0 -3.653786 1.967922 2.354814 43 1 0 3.073762 -1.158456 3.221038 44 1 0 -3.098806 4.356373 -1.001085 45 1 0 5.085975 -0.768424 2.306857 46 1 0 3.137389 -0.300114 -1.477304 47 1 0 7.227804 -0.154484 1.292089 48 1 0 5.298380 0.314732 -2.512204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518636 4.240064 6.279779 0.000000 5 N 4.941206 3.369808 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666647 3.075662 4.858878 7 N 5.852255 4.488359 6.283966 2.841158 1.350206 8 N 7.008596 4.511492 5.880364 4.799391 2.183562 9 N 9.328481 12.824449 15.686462 9.475184 11.222713 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543373 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822541 14 C 3.954065 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210171 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251758 9.921528 4.310582 5.664838 19 C 6.520932 2.334078 2.340035 4.850408 4.315314 20 C 7.351548 4.101264 2.349997 4.127291 4.583624 21 C 5.785889 3.399351 5.780869 4.212633 1.338861 22 C 1.710311 5.996468 10.105909 5.029158 5.791531 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066799 5.110372 6.666156 25 C 6.972013 4.996958 6.157706 4.057076 2.083995 26 C 4.692372 8.702026 12.365269 6.453761 7.744196 27 C 4.963144 8.060664 11.000250 4.866841 6.836229 28 C 6.063410 9.975121 13.459814 7.382111 8.796674 29 C 6.277320 9.418911 12.211818 6.037396 8.005906 30 C 6.748412 10.301507 13.394100 7.206653 8.917432 31 C 8.171194 11.689855 14.646615 8.435521 10.172393 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297486 6.429553 3.339575 2.055346 35 H 4.386821 4.974418 6.910275 2.510474 5.181425 36 H 4.820699 3.960178 5.425542 3.092616 5.111942 37 H 3.909476 4.667603 7.042274 3.831247 5.900320 38 H 5.131432 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478960 4.486533 2.329451 3.892256 40 H 6.938962 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648161 2.990835 5.848363 4.863904 2.123795 43 H 2.442501 6.799924 11.062954 6.058416 6.586830 44 H 7.925238 5.990236 6.566739 4.655622 3.121583 45 H 4.421343 8.664772 12.603413 6.928494 7.922009 46 H 4.892427 7.452368 10.082130 3.978400 6.234621 47 H 6.760320 10.823903 14.448646 8.405929 9.670262 48 H 7.097918 9.901321 12.328215 6.219004 8.363699 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028575 2.251488 0.000000 9 N 7.589603 10.927300 13.014649 0.000000 10 C 3.206186 2.955332 4.401940 10.344258 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578355 2.420361 3.594055 10.432470 1.543457 13 C 4.636149 3.281026 4.147212 11.760420 1.526419 14 C 2.980716 5.377093 6.881299 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877120 2.557947 17 C 5.434153 3.598440 4.517655 12.113658 2.540579 18 C 1.375804 6.064861 7.816863 6.845027 4.389817 19 C 6.826868 4.960200 4.705574 14.159958 3.846170 20 C 6.768944 4.565539 4.953551 13.457558 3.829731 21 C 6.083419 2.197314 1.321092 12.484094 3.520770 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140465 5.021247 14.397409 4.310279 24 C 2.448509 6.838692 8.751104 5.378752 5.505912 25 C 6.509614 1.320303 1.352112 12.077654 4.057655 26 C 3.734554 7.966530 9.785638 4.820137 6.773420 27 C 2.820570 6.749480 8.844559 4.820504 5.594731 28 C 4.865312 8.865997 10.773624 3.501919 7.877851 29 C 4.202025 7.786044 9.923354 3.501742 6.886316 30 C 5.056064 8.788683 10.840637 2.586256 7.930892 31 C 6.448530 9.942130 12.019692 1.159566 9.250681 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018101 2.715259 4.196050 9.465022 2.150614 34 H 3.977927 3.295398 3.911182 11.034255 2.194112 35 H 2.727928 5.317471 7.084603 9.207678 2.809729 36 H 4.013358 5.452002 6.765713 10.959802 2.750794 37 H 3.219153 6.383884 7.831068 10.050994 3.485419 38 H 3.790180 2.022802 4.123732 9.716957 1.926986 39 H 5.191719 3.547275 4.890940 11.395012 2.708223 40 H 7.568753 5.763577 5.187660 15.010998 4.704392 41 H 7.498586 5.172758 5.592532 13.845943 4.699424 42 H 6.386918 3.221634 2.148621 13.041259 3.915789 43 H 3.348711 7.281869 8.626978 7.722458 5.747007 44 H 7.239659 2.096558 2.144267 12.325529 4.891235 45 H 4.094921 8.303960 9.957187 5.620078 7.044808 46 H 2.438957 6.066070 8.218932 5.636972 4.839108 47 H 5.828523 9.780598 11.619402 3.483780 8.844216 48 H 4.828578 7.985792 10.188234 3.483552 7.230025 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400776 5.861078 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803953 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994421 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544377 6.993961 5.289874 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157109 26 C 6.148111 6.641916 8.275842 6.581954 4.716049 27 C 5.193733 5.855768 7.017974 5.293051 4.109125 28 C 7.334764 7.787336 9.377852 7.640420 5.960102 29 C 6.552107 7.126286 8.283915 6.557419 5.490833 30 C 7.512360 8.003379 9.385785 7.633684 6.287967 31 C 8.884062 9.332908 10.683622 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718291 3.897201 2.125170 3.560951 4.885731 40 H 5.153928 5.039864 3.415770 5.640805 6.466016 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758295 6.230450 5.516816 43 H 4.933402 5.329779 7.130538 5.814572 3.485201 44 H 6.436096 4.443676 4.779939 7.212147 7.011185 45 H 6.334658 6.773540 8.533606 6.910632 4.843367 46 H 4.539870 5.300323 6.186479 4.506398 3.702118 47 H 8.272128 8.666201 10.353239 8.623492 6.853538 48 H 7.012098 7.590901 8.540877 6.864687 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182196 6.836699 4.138300 4.804045 22 C 6.631742 7.218618 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715281 1.466499 9.231359 9.083573 25 C 4.525770 4.135534 7.347488 5.119592 4.766148 26 C 9.090099 9.062552 2.502867 10.451023 10.430054 27 C 8.091997 7.500432 2.474438 9.379338 8.864650 28 C 10.282385 10.051942 3.768524 11.633243 11.429356 29 C 9.407864 8.663138 3.750577 10.676652 10.014350 30 C 10.429540 9.877770 4.258803 11.740459 11.245546 31 C 11.772423 11.092411 5.685472 13.067292 12.448015 32 H 2.762490 3.830868 4.305378 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440120 5.704004 34 H 2.948165 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782410 4.045058 5.572970 4.940528 36 H 3.381211 2.936680 5.318398 4.156159 3.786680 37 H 4.560056 4.568752 4.300785 5.513562 5.517198 38 H 3.949288 2.842456 4.895574 4.994731 4.151018 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353320 4.695445 7.065956 4.017540 5.210525 43 H 7.544090 8.250251 2.210294 8.889736 9.512435 44 H 5.393300 4.648486 8.085408 5.858488 5.160680 45 H 9.206238 9.448571 2.733141 10.574157 10.794219 46 H 7.338508 6.552929 2.660273 8.577211 7.901466 47 H 11.206767 11.074431 4.640910 12.568374 12.452179 48 H 9.750507 8.750950 4.615154 10.960866 10.063896 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896517 2.531827 9.738165 0.000000 25 C 2.087154 7.657213 5.202266 8.122719 0.000000 26 C 8.912031 3.017853 11.033330 1.399103 9.211187 27 C 8.141812 3.764943 9.692285 1.398723 8.032301 28 C 9.995412 4.397584 12.129769 2.417553 10.092138 29 C 9.312823 4.943828 10.918479 2.418304 9.024439 30 C 10.181309 5.202190 12.082176 2.792498 10.010697 31 C 11.436601 6.605410 13.347101 4.219186 11.124047 32 H 4.767348 4.221305 4.829482 5.677520 5.908322 33 H 3.238307 3.780993 6.088313 4.662187 3.880041 34 H 2.642331 4.406370 5.187464 5.937635 4.126722 35 H 6.316112 4.846489 5.701581 4.826160 6.494174 36 H 5.972455 5.788613 4.296659 6.344202 6.424801 37 H 6.863818 4.692744 5.909573 5.329487 7.510080 38 H 3.744415 5.590442 5.040293 5.599664 3.221452 39 H 4.668034 7.182964 3.362981 7.318981 4.213237 40 H 4.590020 8.502949 2.156413 9.959695 5.817721 41 H 5.635117 9.354000 2.137026 9.740815 5.273940 42 H 1.077114 6.822407 4.895916 8.238597 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441057 44 H 3.128030 8.504421 5.727309 8.732725 1.077061 45 H 9.000389 2.719281 11.276681 2.156618 9.517762 46 H 7.565654 4.027283 8.792269 2.139469 7.354213 47 H 10.826293 5.055448 13.115512 3.397027 10.980735 48 H 9.686729 5.882198 11.069733 3.398080 9.186014 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702884 5.016371 6.812729 6.247572 7.052046 34 H 6.926215 6.456421 8.163923 7.768424 8.540130 35 H 6.178341 4.575615 7.103833 5.757317 6.927430 36 H 7.654062 6.268867 8.694937 7.498388 8.630631 37 H 6.517181 5.458818 7.590543 6.699456 7.673546 38 H 6.893242 5.305146 7.759360 6.383524 7.540682 39 H 8.694851 6.926554 9.576441 7.997237 9.270045 40 H 11.122617 10.213110 12.353222 11.537719 12.547856 41 H 11.112818 9.388846 12.037333 10.458826 11.743708 42 H 9.189148 8.637888 10.351402 9.863978 10.662940 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823995 8.502872 10.603620 9.387348 10.406509 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370320 3.318743 0.000000 34 H 9.910128 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970869 2.478177 4.894821 4.821651 1.768291 38 H 8.713555 4.021779 2.544966 3.482256 3.454438 39 H 10.416557 4.278554 4.487975 4.651807 3.448767 40 H 13.901127 4.516158 6.118425 4.701613 6.455988 41 H 12.881690 5.766114 6.551620 6.204150 5.486883 42 H 11.964208 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596274 5.166259 5.904621 44 H 11.432611 6.842593 4.767229 5.174700 7.102950 45 H 4.570280 6.834516 5.858862 6.894036 6.664699 46 H 4.584586 5.546179 4.578823 5.999511 3.685687 47 H 2.667728 8.937566 7.673756 8.976739 8.131359 48 H 2.667348 8.015276 6.767201 8.330993 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609113 2.381025 0.000000 40 H 4.977624 6.181688 5.966467 4.938707 0.000000 41 H 4.436654 6.201677 4.705752 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337543 4.233910 43 H 6.830302 5.665765 6.565529 8.234421 9.341180 44 H 7.102126 8.264603 3.738329 4.569018 6.585346 45 H 7.989622 6.769771 7.381895 9.192468 11.158707 46 H 5.410859 4.803002 4.450129 5.924935 9.460830 47 H 9.690212 8.521570 8.767009 10.624910 13.251726 48 H 7.718277 7.075599 6.509107 7.981507 11.877621 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468204 4.156292 9.291946 0.000000 45 H 11.550356 9.158237 2.244293 10.207676 0.000000 46 H 8.378558 8.120909 4.776528 7.797421 4.282076 47 H 13.082080 11.137459 4.688803 11.499798 2.448287 48 H 10.402363 10.322896 6.323708 9.440926 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004629065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606467602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003178 -0.000002007 2 9 0.000000411 -0.000003332 -0.000000773 3 9 0.000000191 0.000000018 -0.000000494 4 8 -0.000000214 0.000001344 0.000000635 5 7 -0.000000369 -0.000001771 0.000002822 6 7 0.000000380 0.000000223 -0.000001433 7 7 -0.000000724 -0.000000029 0.000004055 8 7 -0.000000723 -0.000001878 0.000005149 9 7 -0.000000370 0.000004834 0.000000358 10 6 0.000000110 -0.000000258 -0.000000007 11 6 0.000000457 -0.000000614 -0.000001849 12 6 -0.000000187 -0.000001780 0.000001341 13 6 0.000000108 -0.000000195 -0.000000149 14 6 0.000000603 0.000001004 -0.000003115 15 6 0.000000404 -0.000001155 -0.000001678 16 6 0.000000129 -0.000001777 -0.000000454 17 6 -0.000000224 0.000001406 0.000000023 18 6 0.000000330 -0.000000655 -0.000001282 19 6 0.000000240 -0.000001697 -0.000000722 20 6 -0.000000114 0.000001492 0.000000078 21 6 -0.000000816 -0.000002911 0.000003564 22 6 0.000000544 -0.000002528 -0.000001719 23 6 0.000000062 -0.000000041 -0.000000480 24 6 0.000000173 0.000000503 -0.000000952 25 6 -0.000001378 -0.000000863 0.000005123 26 6 0.000000244 -0.000000210 -0.000001045 27 6 -0.000000063 0.000002330 -0.000000568 28 6 0.000000079 0.000000889 -0.000000656 29 6 -0.000000199 0.000003465 -0.000000262 30 6 -0.000000086 0.000002743 -0.000000231 31 6 -0.000000305 0.000003879 0.000000086 32 1 0.000000618 -0.000001808 -0.000002373 33 1 -0.000000236 -0.000001638 0.000001653 34 1 0.000000031 -0.000003194 0.000000814 35 1 0.000000417 0.000002206 -0.000002588 36 1 0.000000582 0.000001336 -0.000003186 37 1 0.000000911 0.000000725 -0.000004410 38 1 -0.000000510 0.000001432 0.000001921 39 1 -0.000000265 0.000002597 0.000000478 40 1 0.000000414 -0.000002913 -0.000001013 41 1 -0.000000222 0.000002757 0.000000260 42 1 -0.000000406 -0.000004238 0.000003138 43 1 0.000000577 -0.000003421 -0.000001717 44 1 -0.000001352 0.000000408 0.000006239 45 1 0.000000399 -0.000001625 -0.000001365 46 1 -0.000000079 0.000002882 -0.000000546 47 1 0.000000125 0.000000343 -0.000000735 48 1 -0.000000344 0.000004892 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 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 0.000000201 RMS 0.000000040 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= 6.37D-12 DEPred=-1.60D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00251 0.00350 0.00372 0.00626 Eigenvalues --- 0.00805 0.00995 0.01284 0.01392 0.01606 Eigenvalues --- 0.01717 0.01862 0.01913 0.02111 0.02122 Eigenvalues --- 0.02180 0.02187 0.02201 0.02222 0.02228 Eigenvalues --- 0.02233 0.02240 0.02256 0.02264 0.02284 Eigenvalues --- 0.02291 0.02315 0.02319 0.02332 0.02446 Eigenvalues --- 0.02513 0.02539 0.02593 0.03225 0.03980 Eigenvalues --- 0.04674 0.04952 0.05165 0.05211 0.05557 Eigenvalues --- 0.05669 0.05749 0.06038 0.06320 0.06375 Eigenvalues --- 0.07508 0.08094 0.08516 0.09310 0.12700 Eigenvalues --- 0.14896 0.15350 0.15558 0.15974 0.15985 Eigenvalues --- 0.15996 0.16001 0.16001 0.16002 0.16012 Eigenvalues --- 0.16027 0.16033 0.16065 0.16524 0.17072 Eigenvalues --- 0.17825 0.19414 0.20330 0.21882 0.22161 Eigenvalues --- 0.22556 0.22849 0.23122 0.23904 0.24055 Eigenvalues --- 0.24321 0.24436 0.24709 0.24969 0.25075 Eigenvalues --- 0.25204 0.25730 0.25952 0.26919 0.27876 Eigenvalues --- 0.28195 0.29357 0.29573 0.30069 0.31528 Eigenvalues --- 0.32305 0.33277 0.33749 0.34614 0.34966 Eigenvalues --- 0.34984 0.35036 0.35229 0.35358 0.35874 Eigenvalues --- 0.35933 0.35943 0.35974 0.36024 0.36061 Eigenvalues --- 0.36155 0.36303 0.36450 0.36496 0.36726 Eigenvalues --- 0.37783 0.41379 0.41649 0.42246 0.42927 Eigenvalues --- 0.43494 0.45000 0.45330 0.46245 0.46838 Eigenvalues --- 0.47118 0.47389 0.47964 0.48102 0.48281 Eigenvalues --- 0.48559 0.49847 0.50007 0.51280 0.52345 Eigenvalues --- 0.53545 0.53768 0.55659 0.57350 0.61016 Eigenvalues --- 0.65465 0.66240 1.28580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.52709243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60488 0.39512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 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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=-6.436043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564375 2.599742 2 9 0 -3.557550 -0.955314 1.729924 3 9 0 -6.923244 -0.957191 -1.512705 4 8 0 -0.782806 0.323106 -1.210243 5 7 0 -2.190555 1.985936 0.815609 6 7 0 1.565211 -1.041311 0.233663 7 7 0 -1.982729 2.729270 -0.292236 8 7 0 -3.806395 3.454604 0.811092 9 7 0 8.667106 0.760877 -1.745551 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863007 -1.542942 0.272739 12 6 0 -1.380973 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487074 14 6 0 -0.774513 -2.470668 -0.935657 15 6 0 0.493458 -1.360921 0.887016 16 6 0 -3.929609 -0.773160 0.442976 17 6 0 -3.407211 -0.213257 -1.795954 18 6 0 2.658376 -0.932553 1.061914 19 6 0 -5.260544 -0.969105 0.133822 20 6 0 -4.733948 -0.399371 -2.159470 21 6 0 -3.286358 2.421586 1.449623 22 6 0 2.399050 -1.179720 2.382770 23 6 0 -5.637135 -0.774502 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247054 26 6 0 5.120953 -0.528517 1.253779 27 6 0 4.037090 -0.265678 -0.881604 28 6 0 6.333032 -0.185144 0.687673 29 6 0 5.244470 0.078316 -1.459411 30 6 0 6.401148 0.120762 -0.675782 31 6 0 7.651177 0.474068 -1.265734 32 1 0 -1.516318 -1.984651 1.025790 33 1 0 -0.338654 1.115814 1.145266 34 1 0 -1.705263 0.377012 1.998952 35 1 0 -0.101527 -2.047636 -1.677067 36 1 0 -1.756192 -2.607056 -1.386143 37 1 0 -0.393821 -3.444336 -0.632727 38 1 0 -1.026855 1.259213 -1.300683 39 1 0 -2.679467 0.074670 -2.539641 40 1 0 -5.971751 -1.258842 0.891603 41 1 0 -5.066912 -0.258234 -3.176689 42 1 0 -3.653783 1.967927 2.354812 43 1 0 3.073763 -1.158460 3.221039 44 1 0 -3.098802 4.356371 -1.001092 45 1 0 5.085978 -0.768445 2.306853 46 1 0 3.137382 -0.300093 -1.477298 47 1 0 7.227806 -0.154501 1.292084 48 1 0 5.298372 0.314757 -2.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518637 4.240064 6.279779 0.000000 5 N 4.941208 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075659 4.858875 7 N 5.852257 4.488357 6.283966 2.841158 1.350206 8 N 7.008598 4.511491 5.880367 4.799392 2.183562 9 N 9.328481 12.824447 15.686458 9.475179 11.222705 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101264 2.349997 4.127291 4.583626 21 C 5.785891 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029158 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066798 5.110369 6.666152 25 C 6.972014 4.996955 6.157705 4.057075 2.083995 26 C 4.692372 8.702027 12.365269 6.453761 7.744199 27 C 4.963143 8.060660 11.000246 4.866833 6.836217 28 C 6.063410 9.975122 13.459813 7.382109 8.796674 29 C 6.277319 9.418907 12.211813 6.037388 8.005893 30 C 6.748412 10.301506 13.394097 7.206648 8.917425 31 C 8.171194 11.689853 14.646612 8.435516 10.172385 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910275 2.510474 5.181425 36 H 4.820699 3.960179 5.425541 3.092616 5.111942 37 H 3.909474 4.667605 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478960 4.486533 2.329452 3.892258 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298898 5.180632 2.589083 4.749572 5.408158 42 H 5.648163 2.990833 5.848365 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058417 6.586832 44 H 7.925240 5.990234 6.566738 4.655621 3.121582 45 H 4.421343 8.664776 12.603415 6.928497 7.922017 46 H 4.892426 7.452362 10.082124 3.978387 6.234602 47 H 6.760321 10.823905 14.448646 8.405929 9.670265 48 H 7.097917 9.901315 12.328209 6.218994 8.363682 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927290 13.014638 0.000000 10 C 3.206184 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578352 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281026 4.147213 11.760416 1.526419 14 C 2.980718 5.377093 6.881300 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877117 2.557947 17 C 5.434151 3.598442 4.517659 12.113653 2.540579 18 C 1.375804 6.064859 7.816860 6.845027 4.389816 19 C 6.826868 4.960199 4.705576 14.159954 3.846170 20 C 6.768942 4.565540 4.953555 13.457553 3.829731 21 C 6.083416 2.197314 1.321092 12.484085 3.520770 22 C 2.309352 6.452584 7.902827 7.752256 4.739253 23 C 7.345177 5.140466 5.021250 14.397405 4.310279 24 C 2.448508 6.838688 8.751100 5.378752 5.505910 25 C 6.509611 1.320303 1.352112 12.077643 4.057655 26 C 3.734554 7.966532 9.785640 4.820137 6.773420 27 C 2.820570 6.749465 8.844544 4.820504 5.594726 28 C 4.865312 8.865996 10.773623 3.501918 7.877850 29 C 4.202025 7.786029 9.923339 3.501742 6.886310 30 C 5.056064 8.788675 10.840628 2.586256 7.930889 31 C 6.448530 9.942121 12.019681 1.159566 9.250677 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018098 2.715259 4.196050 9.465015 2.150613 34 H 3.977925 3.295398 3.911182 11.034250 2.194112 35 H 2.727928 5.317471 7.084604 9.207679 2.809729 36 H 4.013359 5.452002 6.765714 10.959803 2.750794 37 H 3.219156 6.383884 7.831069 10.050999 3.485419 38 H 3.790177 2.022802 4.123733 9.716950 1.926986 39 H 5.191717 3.547277 4.890943 11.395006 2.708223 40 H 7.568752 5.763577 5.187661 15.010995 4.704393 41 H 7.498585 5.172759 5.592537 13.845938 4.699424 42 H 6.386915 3.221634 2.148621 13.041251 3.915789 43 H 3.348711 7.281871 8.626979 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325517 4.891234 45 H 4.094920 8.303968 9.957195 5.620078 7.044810 46 H 2.438957 6.066048 8.218912 5.636973 4.839099 47 H 5.828522 9.780601 11.619405 3.483780 8.844217 48 H 4.828578 7.985771 10.188213 3.483552 7.230017 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544374 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641918 8.275842 6.581952 4.716049 27 C 5.193733 5.855759 7.017968 5.293055 4.109125 28 C 7.334763 7.787336 9.377851 7.640419 5.960101 29 C 6.552106 7.126276 8.283910 6.557423 5.490833 30 C 7.512359 8.003374 9.385781 7.633685 6.287966 31 C 8.884061 9.332903 10.683618 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560949 4.885730 40 H 5.153928 5.039863 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334658 6.773547 8.533608 6.910628 4.843367 46 H 4.539869 5.300308 6.186472 4.506405 3.702117 47 H 8.272127 8.666204 10.353239 8.623489 6.853538 48 H 7.012098 7.590888 8.540869 6.864693 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836697 4.138300 4.804046 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525768 4.135534 7.347487 5.119590 4.766148 26 C 9.090100 9.062551 2.502867 10.451024 10.430053 27 C 8.091993 7.500427 2.474437 9.379334 8.864645 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407860 8.663132 3.750576 10.676648 10.014344 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772420 11.092407 5.685472 13.067289 12.448011 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200757 4.651273 4.234473 5.202708 35 H 4.557750 3.782410 4.045058 5.572971 4.940527 36 H 3.381212 2.936679 5.318398 4.156159 3.786679 37 H 4.560057 4.568751 4.300787 5.513562 5.517197 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695447 7.065954 4.017541 5.210527 43 H 7.544091 8.250251 2.210294 8.889737 9.512436 44 H 5.393298 4.648486 8.085406 5.858486 5.160680 45 H 9.206241 9.448572 2.733141 10.574160 10.794221 46 H 7.338502 6.552921 2.660273 8.577205 7.901459 47 H 11.206768 11.074431 4.640910 12.568375 12.452179 48 H 9.750501 8.750942 4.615154 10.960860 10.063888 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896513 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202264 8.122715 0.000000 26 C 8.912034 3.017854 11.033330 1.399103 9.211190 27 C 8.141800 3.764942 9.692281 1.398723 8.032286 28 C 9.995412 4.397584 12.129768 2.417553 10.092138 29 C 9.312810 4.943828 10.918475 2.418304 9.024423 30 C 10.181302 5.202190 12.082173 2.792497 10.010689 31 C 11.436593 6.605410 13.347098 4.219186 11.124037 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662183 3.880042 34 H 2.642331 4.406372 5.187464 5.937633 4.126722 35 H 6.316113 4.846488 5.701581 4.826161 6.494174 36 H 5.972455 5.788613 4.296659 6.344202 6.424800 37 H 6.863818 4.692743 5.909572 5.329490 7.510079 38 H 3.744416 5.590443 5.040293 5.599661 3.221452 39 H 4.668036 7.182964 3.362981 7.318979 4.213238 40 H 4.590020 8.502950 2.156413 9.959695 5.817718 41 H 5.635120 9.354000 2.137026 9.740813 5.273940 42 H 1.077115 6.822408 4.895918 8.238594 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441060 44 H 3.128030 8.504423 5.727307 8.732721 1.077061 45 H 9.000398 2.719282 11.276682 2.156618 9.517772 46 H 7.565635 4.027283 8.792262 2.139469 7.354190 47 H 10.826297 5.055449 13.115512 3.397027 10.980739 48 H 9.686710 5.882198 11.069726 3.398080 9.185992 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702886 5.016359 6.812729 6.247561 7.052040 34 H 6.926217 6.456413 8.163923 7.768416 8.540126 35 H 6.178339 4.575619 7.103831 5.757320 6.927431 36 H 7.654060 6.268870 8.694936 7.498391 8.630632 37 H 6.517180 5.458826 7.590542 6.699464 7.673550 38 H 6.893243 5.305135 7.759359 6.383512 7.540676 39 H 8.694850 6.926548 9.576439 7.997230 9.270041 40 H 11.122618 10.213107 12.353222 11.537716 12.547854 41 H 11.112817 9.388841 12.037332 10.458820 11.743704 42 H 9.189151 8.637876 10.351402 9.863966 10.662933 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823998 8.502856 10.603620 9.387331 10.406500 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370314 3.318743 0.000000 34 H 9.910124 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713547 4.021779 2.544966 3.482257 3.454438 39 H 10.416552 4.278553 4.487976 4.651808 3.448766 40 H 13.901124 4.516159 6.118425 4.701613 6.455989 41 H 12.881685 5.766113 6.551620 6.204151 5.486882 42 H 11.964200 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154663 4.596275 5.166261 5.904620 44 H 11.432600 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858870 6.894043 6.664695 46 H 4.584586 5.546180 4.578806 5.999499 3.685695 47 H 2.667728 8.937566 7.673759 8.976742 8.131356 48 H 2.667347 8.015276 6.767186 8.330982 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556937 5.337545 4.233911 43 H 6.830302 5.665763 6.565530 8.234421 9.341182 44 H 7.102125 8.264602 3.738329 4.569019 6.585344 45 H 7.989619 6.769765 7.381900 9.192469 11.158710 46 H 5.410865 4.803015 4.450112 5.924926 9.460825 47 H 9.690210 8.521568 8.767010 10.624909 13.251728 48 H 7.718282 7.075610 6.509091 7.981498 11.877616 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468205 4.156292 9.291948 0.000000 45 H 11.550356 9.158245 2.244295 10.207686 0.000000 46 H 8.378552 8.120893 4.776527 7.797398 4.282076 47 H 13.082079 11.137463 4.688804 11.499802 2.448288 48 H 10.402355 10.322880 6.323707 9.440901 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006249501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608088032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2796 2466. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003317 -0.000002031 2 9 0.000000438 -0.000003371 -0.000000700 3 9 0.000000253 0.000000026 -0.000000476 4 8 -0.000000234 0.000001343 0.000000597 5 7 -0.000000157 -0.000001908 0.000002796 6 7 0.000000449 0.000000133 -0.000001516 7 7 -0.000001033 -0.000000204 0.000003735 8 7 -0.000001021 -0.000002313 0.000004599 9 7 -0.000000289 0.000004843 0.000000320 10 6 0.000000204 -0.000000223 -0.000000022 11 6 0.000000456 -0.000000638 -0.000001868 12 6 -0.000000177 -0.000001837 0.000001345 13 6 0.000000229 -0.000000148 -0.000000145 14 6 0.000000605 0.000000982 -0.000003099 15 6 0.000000302 -0.000000996 -0.000001591 16 6 0.000000029 -0.000001795 -0.000000381 17 6 -0.000000352 0.000001423 -0.000000155 18 6 0.000000367 -0.000000711 -0.000001140 19 6 0.000000152 -0.000001704 -0.000000801 20 6 -0.000000123 0.000001478 0.000000157 21 6 -0.000000786 -0.000002544 0.000003818 22 6 0.000000491 -0.000002405 -0.000001755 23 6 0.000000095 -0.000000033 -0.000000525 24 6 0.000000147 0.000000468 -0.000000922 25 6 -0.000001008 -0.000000363 0.000005670 26 6 0.000000322 -0.000000159 -0.000001064 27 6 -0.000000049 0.000002328 -0.000000630 28 6 0.000000066 0.000000940 -0.000000790 29 6 -0.000000053 0.000003451 -0.000000204 30 6 0.000000045 0.000002761 -0.000000249 31 6 -0.000000631 0.000003799 0.000000235 32 1 0.000000594 -0.000001823 -0.000002351 33 1 -0.000000227 -0.000001620 0.000001644 34 1 0.000000011 -0.000003206 0.000000845 35 1 0.000000429 0.000002223 -0.000002606 36 1 0.000000575 0.000001335 -0.000003186 37 1 0.000000910 0.000000730 -0.000004414 38 1 -0.000000541 0.000001441 0.000001945 39 1 -0.000000244 0.000002612 0.000000501 40 1 0.000000437 -0.000002919 -0.000001000 41 1 -0.000000210 0.000002763 0.000000284 42 1 -0.000000414 -0.000004284 0.000003202 43 1 0.000000557 -0.000003402 -0.000001733 44 1 -0.000001357 0.000000369 0.000006236 45 1 0.000000383 -0.000001596 -0.000001344 46 1 -0.000000085 0.000002854 -0.000000566 47 1 0.000000075 0.000000366 -0.000000731 48 1 -0.000000364 0.000004851 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 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 0.000000363 RMS 0.000000064 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 2.41D-11 DEPred=-6.44D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00220 0.00349 0.00381 0.00617 Eigenvalues --- 0.00814 0.00995 0.01291 0.01385 0.01606 Eigenvalues --- 0.01719 0.01862 0.01918 0.02111 0.02122 Eigenvalues --- 0.02180 0.02188 0.02204 0.02224 0.02230 Eigenvalues --- 0.02234 0.02242 0.02256 0.02263 0.02285 Eigenvalues --- 0.02293 0.02316 0.02320 0.02332 0.02469 Eigenvalues --- 0.02522 0.02539 0.02653 0.03228 0.04014 Eigenvalues --- 0.04691 0.04959 0.05179 0.05235 0.05565 Eigenvalues --- 0.05672 0.05751 0.06022 0.06380 0.06410 Eigenvalues --- 0.07519 0.08110 0.08502 0.09347 0.12715 Eigenvalues --- 0.14997 0.15440 0.15580 0.15979 0.15989 Eigenvalues --- 0.15994 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16030 0.16033 0.16070 0.16536 0.17072 Eigenvalues --- 0.17940 0.19435 0.20507 0.21944 0.22185 Eigenvalues --- 0.22703 0.22876 0.23137 0.23961 0.24062 Eigenvalues --- 0.24300 0.24490 0.24713 0.24976 0.25073 Eigenvalues --- 0.25200 0.25741 0.25939 0.27043 0.27994 Eigenvalues --- 0.28334 0.29435 0.29831 0.30128 0.31753 Eigenvalues --- 0.32319 0.33238 0.33831 0.34626 0.34967 Eigenvalues --- 0.34984 0.35031 0.35265 0.35369 0.35877 Eigenvalues --- 0.35936 0.35947 0.35976 0.36025 0.36057 Eigenvalues --- 0.36152 0.36282 0.36445 0.36501 0.36735 Eigenvalues --- 0.37585 0.41476 0.41739 0.42287 0.42934 Eigenvalues --- 0.43494 0.44972 0.45611 0.46254 0.46957 Eigenvalues --- 0.47134 0.47400 0.48009 0.48187 0.48285 Eigenvalues --- 0.48510 0.49877 0.49976 0.51409 0.52468 Eigenvalues --- 0.53495 0.53769 0.55679 0.57425 0.61425 Eigenvalues --- 0.65522 0.66273 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.07708451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49448 0.50552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 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-0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000003 0.000004 YES Predicted change in Energy=-4.522550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564374 2.599742 2 9 0 -3.557550 -0.955318 1.729924 3 9 0 -6.923244 -0.957190 -1.512705 4 8 0 -0.782806 0.323107 -1.210242 5 7 0 -2.190556 1.985935 0.815610 6 7 0 1.565212 -1.041312 0.233662 7 7 0 -1.982729 2.729270 -0.292233 8 7 0 -3.806397 3.454602 0.811092 9 7 0 8.667106 0.760874 -1.745552 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272738 12 6 0 -1.380974 0.814008 1.059731 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935659 15 6 0 0.493458 -1.360921 0.887016 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407211 -0.213255 -1.795954 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733948 -0.399368 -2.159469 21 6 0 -3.286360 2.421585 1.449623 22 6 0 2.399050 -1.179719 2.382770 23 6 0 -5.637135 -0.774502 -1.182901 24 6 0 3.955789 -0.572924 0.480532 25 6 0 -2.976786 3.597030 -0.247051 26 6 0 5.120952 -0.528512 1.253780 27 6 0 4.037092 -0.265684 -0.881606 28 6 0 6.333031 -0.185139 0.687674 29 6 0 5.244472 0.078309 -1.459413 30 6 0 6.401148 0.120760 -0.675782 31 6 0 7.651177 0.474065 -1.265735 32 1 0 -1.516318 -1.984652 1.025789 33 1 0 -0.338655 1.115814 1.145268 34 1 0 -1.705264 0.377010 1.998953 35 1 0 -0.101527 -2.047633 -1.677068 36 1 0 -1.756192 -2.607055 -1.386144 37 1 0 -0.393820 -3.444335 -0.632729 38 1 0 -1.026855 1.259215 -1.300681 39 1 0 -2.679467 0.074674 -2.539640 40 1 0 -5.971752 -1.258845 0.891601 41 1 0 -5.066912 -0.258230 -3.176689 42 1 0 -3.653785 1.967924 2.354812 43 1 0 3.073762 -1.158458 3.221039 44 1 0 -3.098801 4.356372 -1.001089 45 1 0 5.085977 -0.768434 2.306855 46 1 0 3.137384 -0.300104 -1.477301 47 1 0 7.227805 -0.154491 1.292085 48 1 0 5.298375 0.314745 -2.512202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941207 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852256 4.488359 6.283966 2.841157 1.350206 8 N 7.008597 4.511493 5.880364 4.799391 2.183563 9 N 9.328481 12.824448 15.686458 9.475180 11.222707 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361555 4.124101 2.411435 2.822541 14 C 3.954065 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583624 21 C 5.785891 3.399350 5.780868 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029158 5.791531 23 C 7.462315 3.583562 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972013 4.996958 6.157705 4.057075 2.083995 26 C 4.692372 8.702027 12.365268 6.453760 7.744196 27 C 4.963143 8.060662 11.000247 4.866836 6.836221 28 C 6.063410 9.975122 13.459812 7.382109 8.796673 29 C 6.277319 9.418909 12.211814 6.037391 8.005898 30 C 6.748412 10.301507 13.394097 7.206649 8.917427 31 C 8.171193 11.689854 14.646612 8.435517 10.172387 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236816 3.872040 7.397228 2.524694 2.072516 34 H 3.184688 2.297485 6.429553 3.339576 2.055346 35 H 4.386821 4.974419 6.910275 2.510474 5.181424 36 H 4.820699 3.960178 5.425541 3.092616 5.111942 37 H 3.909476 4.667604 7.042274 3.831247 5.900320 38 H 5.131432 4.526935 6.302762 0.971616 2.522104 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648163 2.990834 5.848362 4.863903 2.123796 43 H 2.442501 6.799926 11.062955 6.058416 6.586830 44 H 7.925238 5.990236 6.566739 4.655620 3.121582 45 H 4.421343 8.664775 12.603414 6.928495 7.922012 46 H 4.892426 7.452365 10.082126 3.978392 6.234610 47 H 6.760321 10.823905 14.448646 8.405928 9.670262 48 H 7.097918 9.901318 12.328211 6.218997 8.363689 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589602 10.927292 13.014641 0.000000 10 C 3.206185 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594056 10.432466 1.543457 13 C 4.636148 3.281026 4.147212 11.760416 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074053 4.245548 12.877118 2.557947 17 C 5.434152 3.598441 4.517655 12.113654 2.540580 18 C 1.375804 6.064859 7.816861 6.845027 4.389816 19 C 6.826868 4.960200 4.705575 14.159955 3.846170 20 C 6.768943 4.565540 4.953551 13.457554 3.829731 21 C 6.083417 2.197314 1.321092 12.484088 3.520770 22 C 2.309352 6.452582 7.902826 7.752256 4.739252 23 C 7.345178 5.140466 5.021247 14.397405 4.310279 24 C 2.448508 6.838688 8.751101 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077645 4.057655 26 C 3.734554 7.966529 9.785638 4.820137 6.773419 27 C 2.820569 6.749470 8.844550 4.820504 5.594727 28 C 4.865312 8.865994 10.773622 3.501918 7.877850 29 C 4.202024 7.786034 9.923344 3.501742 6.886311 30 C 5.056064 8.788676 10.840630 2.586255 7.930889 31 C 6.448530 9.942122 12.019684 1.159567 9.250677 32 H 3.318611 4.916887 5.905594 10.905062 2.132821 33 H 3.018100 2.715259 4.196050 9.465017 2.150614 34 H 3.977927 3.295398 3.911182 11.034253 2.194112 35 H 2.727928 5.317470 7.084602 9.207678 2.809729 36 H 4.013359 5.452002 6.765713 10.959802 2.750794 37 H 3.219155 6.383884 7.831068 10.050997 3.485419 38 H 3.790177 2.022801 4.123731 9.716951 1.926986 39 H 5.191718 3.547276 4.890940 11.395007 2.708223 40 H 7.568753 5.763578 5.187661 15.010996 4.704393 41 H 7.498585 5.172758 5.592532 13.845938 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915789 43 H 3.348711 7.281868 8.626978 7.722458 5.747006 44 H 7.239656 2.096558 2.144267 12.325518 4.891234 45 H 4.094920 8.303962 9.957191 5.620077 7.044809 46 H 2.438957 6.066057 8.218920 5.636972 4.839102 47 H 5.828522 9.780597 11.619402 3.483780 8.844215 48 H 4.828578 7.985779 10.188221 3.483552 7.230020 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641916 8.275842 6.581953 4.716049 27 C 5.193733 5.855763 7.017970 5.293053 4.109125 28 C 7.334763 7.787335 9.377851 7.640420 5.960101 29 C 6.552106 7.126280 8.283911 6.557421 5.490833 30 C 7.512359 8.003376 9.385782 7.633684 6.287966 31 C 8.884061 9.332905 10.683619 8.931553 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715775 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560951 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758295 6.230450 5.516816 43 H 4.933402 5.329779 7.130538 5.814572 3.485201 44 H 6.436095 4.443676 4.779938 7.212146 7.011184 45 H 6.334658 6.773543 8.533607 6.910631 4.843367 46 H 4.539869 5.300315 6.186474 4.506402 3.702117 47 H 8.272127 8.666202 10.353238 8.623491 6.853538 48 H 7.012097 7.590894 8.540872 6.864690 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182195 6.836698 4.138300 4.804044 22 C 6.631743 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135533 7.347486 5.119591 4.766147 26 C 9.090100 9.062551 2.502867 10.451024 10.430053 27 C 8.091995 7.500429 2.474437 9.379335 8.864646 28 C 10.282385 10.051941 3.768524 11.633243 11.429354 29 C 9.407861 8.663134 3.750577 10.676649 10.014346 30 C 10.429539 9.877766 4.258803 11.740457 11.245543 31 C 11.772421 11.092407 5.685472 13.067290 12.448011 32 H 2.762491 3.830869 4.305379 3.980725 4.797097 33 H 4.117815 4.453453 3.631108 5.440121 5.704005 34 H 2.948164 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782410 4.045058 5.572970 4.940527 36 H 3.381211 2.936680 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300787 5.513562 5.517198 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353319 4.695444 7.065956 4.017539 5.210524 43 H 7.544091 8.250251 2.210294 8.889737 9.512435 44 H 5.393300 4.648485 8.085406 5.858487 5.160679 45 H 9.206240 9.448571 2.733141 10.574159 10.794220 46 H 7.338504 6.552924 2.660273 8.577207 7.901461 47 H 11.206767 11.074430 4.640909 12.568375 12.452178 48 H 9.750503 8.750944 4.615154 10.960862 10.063890 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761438 8.801050 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657212 5.202265 8.122715 0.000000 26 C 8.912032 3.017854 11.033329 1.399103 9.211186 27 C 8.141805 3.764942 9.692282 1.398724 8.032291 28 C 9.995412 4.397584 12.129768 2.417553 10.092136 29 C 9.312815 4.943828 10.918476 2.418304 9.024428 30 C 10.181304 5.202190 12.082174 2.792497 10.010690 31 C 11.436596 6.605410 13.347098 4.219186 11.124038 32 H 4.767348 4.221306 4.829483 5.677521 5.908321 33 H 3.238308 3.780993 6.088313 4.662184 3.880042 34 H 2.642331 4.406372 5.187464 5.937634 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494173 36 H 5.972455 5.788613 4.296659 6.344202 6.424800 37 H 6.863818 4.692744 5.909573 5.329489 7.510079 38 H 3.744415 5.590441 5.040293 5.599661 3.221451 39 H 4.668033 7.182963 3.362981 7.318979 4.213236 40 H 4.590020 8.502950 2.156413 9.959696 5.817720 41 H 5.635117 9.354000 2.137026 9.740813 5.273939 42 H 1.077115 6.822408 4.895915 8.238596 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441057 44 H 3.128030 8.504420 5.727308 8.732720 1.077061 45 H 9.000394 2.719282 11.276682 2.156618 9.517765 46 H 7.565644 4.027283 8.792264 2.139469 7.354199 47 H 10.826294 5.055448 13.115512 3.397027 10.980735 48 H 9.686718 5.882198 11.069728 3.398080 9.186000 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367459 33 H 5.702884 5.016364 6.812728 6.247566 7.052042 34 H 6.926216 6.456417 8.163923 7.768420 8.540128 35 H 6.178341 4.575617 7.103832 5.757318 6.927431 36 H 7.654061 6.268869 8.694937 7.498390 8.630631 37 H 6.517181 5.458822 7.590543 6.699460 7.673549 38 H 6.893241 5.305139 7.759358 6.383516 7.540677 39 H 8.694850 6.926549 9.576439 7.997232 9.270041 40 H 11.122618 10.213108 12.353222 11.537717 12.547855 41 H 11.112816 9.388842 12.037331 10.458821 11.743704 42 H 9.189150 8.637882 10.351402 9.863972 10.662936 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823994 8.502861 10.603617 9.387336 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318742 0.000000 34 H 9.910126 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821651 1.768291 38 H 8.713549 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278554 4.487976 4.651807 3.448767 40 H 13.901125 4.516159 6.118425 4.701613 6.455988 41 H 12.881685 5.766114 6.551620 6.204150 5.486882 42 H 11.964203 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596273 5.166260 5.904621 44 H 11.432601 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858865 6.894040 6.664697 46 H 4.584586 5.546179 4.578814 5.999505 3.685691 47 H 2.667728 8.937566 7.673757 8.976741 8.131357 48 H 2.667347 8.015275 6.767193 8.330987 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705752 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337542 4.233910 43 H 6.830302 5.665765 6.565528 8.234421 9.341182 44 H 7.102125 8.264602 3.738328 4.569017 6.585346 45 H 7.989621 6.769769 7.381896 9.192468 11.158709 46 H 5.410862 4.803009 4.450119 5.924929 9.460826 47 H 9.690211 8.521569 8.767007 10.624908 13.251727 48 H 7.718279 7.075604 6.509097 7.981500 11.877618 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468203 4.156292 9.291945 0.000000 45 H 11.550355 9.158242 2.244295 10.207679 0.000000 46 H 8.378553 8.120901 4.776527 7.797407 4.282076 47 H 13.082078 11.137461 4.688804 11.499797 2.448287 48 H 10.402357 10.322887 6.323707 9.440910 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005849599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607688123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003268 -0.000002017 2 9 0.000000399 -0.000003324 -0.000000859 3 9 0.000000092 0.000000009 -0.000000531 4 8 -0.000000251 0.000001366 0.000000656 5 7 -0.000000558 -0.000001693 0.000002941 6 7 0.000000276 0.000000136 -0.000001391 7 7 -0.000000850 -0.000000230 0.000003995 8 7 -0.000000956 -0.000002182 0.000005083 9 7 -0.000000484 0.000004801 0.000000413 10 6 0.000000016 -0.000000291 0.000000023 11 6 0.000000444 -0.000000617 -0.000001842 12 6 -0.000000184 -0.000001788 0.000001344 13 6 -0.000000002 -0.000000234 -0.000000119 14 6 0.000000602 0.000001014 -0.000003094 15 6 0.000000449 -0.000001027 -0.000001731 16 6 0.000000277 -0.000001723 -0.000000587 17 6 -0.000000101 0.000001397 0.000000201 18 6 0.000000342 -0.000000653 -0.000001377 19 6 0.000000299 -0.000001696 -0.000000663 20 6 -0.000000088 0.000001505 0.000000012 21 6 -0.000000553 -0.000002941 0.000003703 22 6 0.000000525 -0.000002483 -0.000001658 23 6 0.000000065 -0.000000061 -0.000000401 24 6 0.000000191 0.000000494 -0.000000980 25 6 -0.000001073 -0.000000536 0.000005158 26 6 0.000000171 -0.000000223 -0.000001037 27 6 -0.000000062 0.000002329 -0.000000541 28 6 0.000000062 0.000000850 -0.000000507 29 6 -0.000000349 0.000003455 -0.000000316 30 6 -0.000000221 0.000002716 -0.000000229 31 6 0.000000070 0.000003984 -0.000000091 32 1 0.000000639 -0.000001803 -0.000002382 33 1 -0.000000260 -0.000001624 0.000001655 34 1 0.000000043 -0.000003151 0.000000762 35 1 0.000000409 0.000002195 -0.000002587 36 1 0.000000611 0.000001336 -0.000003178 37 1 0.000000910 0.000000723 -0.000004424 38 1 -0.000000494 0.000001436 0.000001888 39 1 -0.000000274 0.000002598 0.000000477 40 1 0.000000410 -0.000002916 -0.000001010 41 1 -0.000000244 0.000002762 0.000000223 42 1 -0.000000375 -0.000004183 0.000003054 43 1 0.000000603 -0.000003414 -0.000001674 44 1 -0.000001377 0.000000450 0.000006192 45 1 0.000000409 -0.000001620 -0.000001358 46 1 -0.000000052 0.000002881 -0.000000542 47 1 0.000000175 0.000000353 -0.000000715 48 1 -0.000000325 0.000004890 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 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 0.000000308 RMS 0.000000034 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= 9.55D-12 DEPred=-4.52D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00252 0.00352 0.00365 0.00627 Eigenvalues --- 0.00809 0.00995 0.01276 0.01393 0.01607 Eigenvalues --- 0.01714 0.01863 0.01916 0.02111 0.02122 Eigenvalues --- 0.02180 0.02187 0.02205 0.02223 0.02228 Eigenvalues --- 0.02234 0.02241 0.02256 0.02264 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02461 Eigenvalues --- 0.02518 0.02539 0.02620 0.03229 0.03983 Eigenvalues --- 0.04716 0.04956 0.05140 0.05181 0.05557 Eigenvalues --- 0.05669 0.05747 0.06034 0.06351 0.06390 Eigenvalues --- 0.07512 0.08103 0.08544 0.09326 0.12691 Eigenvalues --- 0.14876 0.15341 0.15585 0.15974 0.15986 Eigenvalues --- 0.15997 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16030 0.16034 0.16065 0.16511 0.17059 Eigenvalues --- 0.17841 0.19419 0.20224 0.21880 0.22166 Eigenvalues --- 0.22561 0.22852 0.23120 0.23922 0.24055 Eigenvalues --- 0.24286 0.24449 0.24708 0.24970 0.25072 Eigenvalues --- 0.25208 0.25760 0.25951 0.26960 0.27844 Eigenvalues --- 0.28297 0.29391 0.29617 0.30090 0.31537 Eigenvalues --- 0.32371 0.33226 0.33818 0.34624 0.34969 Eigenvalues --- 0.34985 0.35032 0.35248 0.35357 0.35871 Eigenvalues --- 0.35934 0.35946 0.35973 0.36022 0.36058 Eigenvalues --- 0.36154 0.36296 0.36429 0.36491 0.36734 Eigenvalues --- 0.37560 0.41460 0.41678 0.42240 0.42929 Eigenvalues --- 0.43505 0.44951 0.45386 0.46275 0.46896 Eigenvalues --- 0.47158 0.47365 0.48042 0.48162 0.48249 Eigenvalues --- 0.48516 0.49899 0.49975 0.51380 0.52382 Eigenvalues --- 0.53508 0.53778 0.55688 0.57379 0.61137 Eigenvalues --- 0.65542 0.66338 1.28631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.55909081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55053 0.44947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 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0.00252 D80 -3.13625 0.00000 0.00000 -0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07022 0.00000 0.00000 -0.00000 0.00000 -3.07022 D90 0.07107 0.00000 0.00000 -0.00000 0.00000 0.07107 D91 0.07335 0.00000 0.00000 0.00000 0.00000 0.07335 D92 -3.06854 0.00000 0.00000 0.00000 0.00000 -3.06854 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D104 -3.13392 0.00000 0.00000 -0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000010 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.543382D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564375 2.599742 2 9 0 -3.557550 -0.955317 1.729924 3 9 0 -6.923244 -0.957191 -1.512705 4 8 0 -0.782806 0.323107 -1.210242 5 7 0 -2.190555 1.985935 0.815609 6 7 0 1.565212 -1.041312 0.233662 7 7 0 -1.982729 2.729270 -0.292235 8 7 0 -3.806396 3.454602 0.811091 9 7 0 8.667106 0.760875 -1.745551 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272738 12 6 0 -1.380973 0.814008 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935658 15 6 0 0.493458 -1.360921 0.887016 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213256 -1.795954 18 6 0 2.658376 -0.932553 1.061914 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733948 -0.399369 -2.159469 21 6 0 -3.286359 2.421586 1.449623 22 6 0 2.399050 -1.179719 2.382770 23 6 0 -5.637135 -0.774502 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247052 26 6 0 5.120952 -0.528514 1.253780 27 6 0 4.037091 -0.265681 -0.881605 28 6 0 6.333031 -0.185141 0.687673 29 6 0 5.244471 0.078312 -1.459412 30 6 0 6.401148 0.120761 -0.675782 31 6 0 7.651177 0.474066 -1.265735 32 1 0 -1.516318 -1.984651 1.025789 33 1 0 -0.338654 1.115814 1.145267 34 1 0 -1.705263 0.377011 1.998952 35 1 0 -0.101527 -2.047634 -1.677068 36 1 0 -1.756192 -2.607056 -1.386144 37 1 0 -0.393819 -3.444335 -0.632729 38 1 0 -1.026855 1.259214 -1.300682 39 1 0 -2.679467 0.074673 -2.539640 40 1 0 -5.971751 -1.258844 0.891602 41 1 0 -5.066913 -0.258231 -3.176688 42 1 0 -3.653784 1.967925 2.354812 43 1 0 3.073762 -1.158458 3.221039 44 1 0 -3.098801 4.356372 -1.001090 45 1 0 5.085977 -0.768439 2.306854 46 1 0 3.137383 -0.300099 -1.477299 47 1 0 7.227806 -0.154496 1.292085 48 1 0 5.298374 0.314750 -2.512200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941208 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852257 4.488359 6.283966 2.841157 1.350206 8 N 7.008599 4.511493 5.880364 4.799391 2.183563 9 N 9.328481 12.824448 15.686459 9.475180 11.222706 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445140 13 C 4.970094 2.361555 4.124101 2.411435 2.822541 14 C 3.954065 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251759 9.921527 4.310581 5.664836 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785892 3.399351 5.780869 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029158 5.791532 23 C 7.462315 3.583562 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972014 4.996958 6.157706 4.057075 2.083995 26 C 4.692372 8.702027 12.365268 6.453760 7.744197 27 C 4.963143 8.060661 11.000246 4.866835 6.836219 28 C 6.063410 9.975122 13.459813 7.382109 8.796674 29 C 6.277319 9.418908 12.211814 6.037390 8.005896 30 C 6.748412 10.301506 13.394097 7.206649 8.917426 31 C 8.171194 11.689854 14.646612 8.435517 10.172386 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339576 2.055346 35 H 4.386821 4.974419 6.910275 2.510473 5.181424 36 H 4.820699 3.960178 5.425541 3.092616 5.111942 37 H 3.909475 4.667605 7.042275 3.831247 5.900320 38 H 5.131433 4.526935 6.302761 0.971616 2.522104 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648164 2.990834 5.848363 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058416 6.586831 44 H 7.925239 5.990236 6.566739 4.655621 3.121582 45 H 4.421343 8.664776 12.603414 6.928496 7.922015 46 H 4.892426 7.452364 10.082125 3.978390 6.234606 47 H 6.760321 10.823905 14.448646 8.405929 9.670263 48 H 7.097918 9.901317 12.328210 6.218996 8.363686 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589602 10.927291 13.014640 0.000000 10 C 3.206184 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281026 4.147212 11.760416 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434152 3.598441 4.517655 12.113654 2.540580 18 C 1.375804 6.064859 7.816861 6.845027 4.389816 19 C 6.826868 4.960200 4.705575 14.159955 3.846170 20 C 6.768943 4.565539 4.953551 13.457554 3.829731 21 C 6.083417 2.197314 1.321092 12.484087 3.520770 22 C 2.309352 6.452583 7.902827 7.752256 4.739253 23 C 7.345178 5.140465 5.021247 14.397405 4.310279 24 C 2.448508 6.838688 8.751101 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077644 4.057655 26 C 3.734554 7.966530 9.785640 4.820137 6.773420 27 C 2.820569 6.749468 8.844548 4.820504 5.594727 28 C 4.865311 8.865995 10.773623 3.501919 7.877850 29 C 4.202024 7.786032 9.923342 3.501742 6.886311 30 C 5.056064 8.788676 10.840630 2.586256 7.930889 31 C 6.448530 9.942122 12.019684 1.159567 9.250677 32 H 3.318611 4.916887 5.905594 10.905062 2.132821 33 H 3.018099 2.715259 4.196050 9.465017 2.150614 34 H 3.977926 3.295398 3.911182 11.034252 2.194112 35 H 2.727929 5.317470 7.084602 9.207679 2.809729 36 H 4.013359 5.452002 6.765713 10.959803 2.750794 37 H 3.219155 6.383883 7.831068 10.050997 3.485419 38 H 3.790178 2.022801 4.123731 9.716951 1.926986 39 H 5.191718 3.547275 4.890940 11.395007 2.708223 40 H 7.568753 5.763578 5.187661 15.010996 4.704393 41 H 7.498585 5.172758 5.592532 13.845938 4.699424 42 H 6.386917 3.221634 2.148621 13.041253 3.915789 43 H 3.348711 7.281870 8.626979 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325518 4.891234 45 H 4.094920 8.303965 9.957193 5.620078 7.044809 46 H 2.438957 6.066053 8.218917 5.636973 4.839101 47 H 5.828522 9.780599 11.619404 3.483780 8.844216 48 H 4.828578 7.985775 10.188218 3.483552 7.230018 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994421 5.376886 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641917 8.275842 6.581953 4.716049 27 C 5.193733 5.855761 7.017969 5.293053 4.109125 28 C 7.334763 7.787335 9.377851 7.640419 5.960101 29 C 6.552106 7.126279 8.283911 6.557421 5.490833 30 C 7.512359 8.003375 9.385782 7.633684 6.287966 31 C 8.884061 9.332904 10.683619 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758295 6.230450 5.516816 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334658 6.773545 8.533607 6.910630 4.843367 46 H 4.539869 5.300312 6.186473 4.506403 3.702117 47 H 8.272127 8.666203 10.353239 8.623490 6.853538 48 H 7.012097 7.590891 8.540871 6.864691 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182196 6.836698 4.138300 4.804045 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083572 25 C 4.525770 4.135534 7.347487 5.119592 4.766148 26 C 9.090100 9.062551 2.502867 10.451024 10.430053 27 C 8.091994 7.500428 2.474437 9.379335 8.864646 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407861 8.663134 3.750577 10.676649 10.014345 30 C 10.429538 9.877766 4.258803 11.740457 11.245543 31 C 11.772421 11.092408 5.685472 13.067290 12.448011 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557749 3.782410 4.045058 5.572970 4.940527 36 H 3.381212 2.936680 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695445 7.065955 4.017540 5.210525 43 H 7.544090 8.250251 2.210294 8.889737 9.512435 44 H 5.393300 4.648486 8.085406 5.858488 5.160680 45 H 9.206241 9.448572 2.733141 10.574159 10.794220 46 H 7.338504 6.552923 2.660273 8.577207 7.901460 47 H 11.206768 11.074431 4.640909 12.568375 12.452178 48 H 9.750502 8.750944 4.615154 10.960861 10.063890 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896514 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122715 0.000000 26 C 8.912033 3.017854 11.033330 1.399103 9.211187 27 C 8.141803 3.764942 9.692282 1.398724 8.032289 28 C 9.995412 4.397584 12.129768 2.417553 10.092137 29 C 9.312813 4.943828 10.918475 2.418304 9.024426 30 C 10.181303 5.202190 12.082174 2.792498 10.010689 31 C 11.436595 6.605410 13.347098 4.219186 11.124038 32 H 4.767348 4.221306 4.829482 5.677520 5.908322 33 H 3.238307 3.780993 6.088313 4.662184 3.880042 34 H 2.642331 4.406372 5.187464 5.937634 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494173 36 H 5.972455 5.788613 4.296659 6.344202 6.424801 37 H 6.863818 4.692743 5.909573 5.329489 7.510079 38 H 3.744415 5.590442 5.040293 5.599661 3.221451 39 H 4.668034 7.182963 3.362981 7.318979 4.213237 40 H 4.590020 8.502950 2.156413 9.959695 5.817721 41 H 5.635117 9.354000 2.137026 9.740814 5.273940 42 H 1.077115 6.822408 4.895916 8.238595 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732721 1.077061 45 H 9.000396 2.719282 11.276682 2.156618 9.517768 46 H 7.565640 4.027283 8.792264 2.139469 7.354195 47 H 10.826295 5.055449 13.115512 3.397027 10.980736 48 H 9.686715 5.882198 11.069727 3.398080 9.185996 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367459 33 H 5.702885 5.016362 6.812728 6.247564 7.052042 34 H 6.926217 6.456416 8.163924 7.768418 8.540127 35 H 6.178340 4.575618 7.103832 5.757319 6.927431 36 H 7.654061 6.268869 8.694937 7.498390 8.630631 37 H 6.517180 5.458823 7.590542 6.699461 7.673549 38 H 6.893242 5.305138 7.759359 6.383515 7.540677 39 H 8.694850 6.926549 9.576439 7.997231 9.270042 40 H 11.122618 10.213108 12.353222 11.537717 12.547854 41 H 11.112817 9.388842 12.037332 10.458821 11.743704 42 H 9.189151 8.637879 10.351402 9.863970 10.662935 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823996 8.502859 10.603618 9.387334 10.406500 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318743 0.000000 34 H 9.910125 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821651 1.768291 38 H 8.713549 4.021779 2.544966 3.482256 3.454438 39 H 10.416553 4.278553 4.487976 4.651807 3.448766 40 H 13.901125 4.516159 6.118425 4.701613 6.455988 41 H 12.881685 5.766113 6.551620 6.204150 5.486882 42 H 11.964202 4.685929 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596274 5.166260 5.904621 44 H 11.432601 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858867 6.894042 6.664696 46 H 4.584586 5.546179 4.578811 5.999503 3.685692 47 H 2.667728 8.937566 7.673758 8.976741 8.131357 48 H 2.667348 8.015276 6.767190 8.330985 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705752 2.493301 4.286134 42 H 6.206936 6.988944 4.556936 5.337543 4.233910 43 H 6.830302 5.665764 6.565529 8.234421 9.341181 44 H 7.102126 8.264602 3.738328 4.569018 6.585346 45 H 7.989620 6.769766 7.381898 9.192468 11.158710 46 H 5.410863 4.803011 4.450116 5.924928 9.460826 47 H 9.690210 8.521568 8.767009 10.624909 13.251727 48 H 7.718280 7.075606 6.509095 7.981500 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468204 4.156292 9.291946 0.000000 45 H 11.550356 9.158244 2.244295 10.207682 0.000000 46 H 8.378553 8.120897 4.776527 7.797403 4.282076 47 H 13.082079 11.137462 4.688804 11.499799 2.448287 48 H 10.402356 10.322884 6.323707 9.440906 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005615345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607453878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 1 cycles NFock= 1 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 0.000000571 -0.000003182 -0.000002004 2 9 0.000000356 -0.000003315 -0.000000983 3 9 -0.000000024 -0.000000003 -0.000000584 4 8 -0.000000226 0.000001408 0.000000676 5 7 -0.000000986 -0.000001575 0.000003247 6 7 0.000000104 0.000000093 -0.000001311 7 7 -0.000000549 -0.000000152 0.000004106 8 7 -0.000000842 -0.000002185 0.000005558 9 7 -0.000000424 0.000004803 0.000000376 10 6 -0.000000166 -0.000000366 0.000000039 11 6 0.000000424 -0.000000606 -0.000001803 12 6 -0.000000154 -0.000001808 0.000001324 13 6 -0.000000201 -0.000000291 -0.000000072 14 6 0.000000597 0.000001039 -0.000003092 15 6 0.000000612 -0.000001073 -0.000001855 16 6 0.000000437 -0.000001661 -0.000000743 17 6 0.000000121 0.000001393 0.000000486 18 6 0.000000254 -0.000000609 -0.000001564 19 6 0.000000446 -0.000001706 -0.000000562 20 6 -0.000000089 0.000001547 -0.000000125 21 6 -0.000000448 -0.000003192 0.000003476 22 6 0.000000529 -0.000002556 -0.000001496 23 6 0.000000049 -0.000000094 -0.000000252 24 6 0.000000219 0.000000536 -0.000001078 25 6 -0.000001237 -0.000000611 0.000004742 26 6 0.000000223 -0.000000166 -0.000000935 27 6 0.000000060 0.000002315 -0.000000658 28 6 0.000000137 0.000000981 -0.000000760 29 6 -0.000000129 0.000003385 -0.000000146 30 6 -0.000000172 0.000002759 -0.000000411 31 6 -0.000000341 0.000003869 0.000000137 32 1 0.000000680 -0.000001790 -0.000002413 33 1 -0.000000262 -0.000001626 0.000001660 34 1 0.000000072 -0.000003119 0.000000705 35 1 0.000000398 0.000002175 -0.000002570 36 1 0.000000635 0.000001336 -0.000003176 37 1 0.000000908 0.000000721 -0.000004433 38 1 -0.000000471 0.000001430 0.000001866 39 1 -0.000000300 0.000002606 0.000000440 40 1 0.000000390 -0.000002921 -0.000001034 41 1 -0.000000270 0.000002773 0.000000176 42 1 -0.000000332 -0.000004097 0.000002889 43 1 0.000000649 -0.000003413 -0.000001625 44 1 -0.000001379 0.000000492 0.000006179 45 1 0.000000393 -0.000001589 -0.000001314 46 1 -0.000000066 0.000002836 -0.000000525 47 1 0.000000147 0.000000382 -0.000000684 48 1 -0.000000344 0.000004830 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 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 0.000000084 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 Trust test= 0.00D+00 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00209 0.00363 0.00456 0.00616 Eigenvalues --- 0.00819 0.00996 0.01298 0.01387 0.01607 Eigenvalues --- 0.01726 0.01863 0.01914 0.02111 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02223 0.02232 Eigenvalues --- 0.02234 0.02243 0.02256 0.02265 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02464 Eigenvalues --- 0.02519 0.02541 0.02614 0.03234 0.04019 Eigenvalues --- 0.04708 0.04964 0.05174 0.05350 0.05601 Eigenvalues --- 0.05673 0.05755 0.06032 0.06392 0.06424 Eigenvalues --- 0.07570 0.08158 0.08534 0.09372 0.12712 Eigenvalues --- 0.14988 0.15463 0.15581 0.15980 0.15988 Eigenvalues --- 0.15993 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16027 0.16037 0.16070 0.16472 0.17075 Eigenvalues --- 0.17952 0.19578 0.20493 0.21976 0.22222 Eigenvalues --- 0.22707 0.22916 0.23136 0.23975 0.24103 Eigenvalues --- 0.24300 0.24640 0.24722 0.24969 0.25071 Eigenvalues --- 0.25220 0.25767 0.25964 0.27094 0.27980 Eigenvalues --- 0.28385 0.29431 0.29829 0.30229 0.31851 Eigenvalues --- 0.32455 0.33308 0.33895 0.34633 0.34970 Eigenvalues --- 0.34986 0.35047 0.35274 0.35374 0.35881 Eigenvalues --- 0.35931 0.35948 0.35980 0.36028 0.36061 Eigenvalues --- 0.36152 0.36350 0.36477 0.36498 0.36761 Eigenvalues --- 0.37745 0.41417 0.41804 0.42307 0.42934 Eigenvalues --- 0.43518 0.45018 0.45691 0.46286 0.46835 Eigenvalues --- 0.47058 0.47401 0.47975 0.48103 0.48324 Eigenvalues --- 0.48630 0.49889 0.50012 0.51362 0.52525 Eigenvalues --- 0.53523 0.53783 0.55705 0.57397 0.61449 Eigenvalues --- 0.65594 0.66473 1.28667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.15262958D-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: 0.26377 0.73623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.733833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599742 2 9 0 -3.557551 -0.955316 1.729924 3 9 0 -6.923243 -0.957191 -1.512707 4 8 0 -0.782805 0.323107 -1.210241 5 7 0 -2.190556 1.985935 0.815611 6 7 0 1.565212 -1.041312 0.233662 7 7 0 -1.982729 2.729270 -0.292233 8 7 0 -3.806396 3.454603 0.811093 9 7 0 8.667107 0.760873 -1.745553 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272739 12 6 0 -1.380974 0.814008 1.059731 13 6 0 -2.968603 -0.394065 -0.487074 14 6 0 -0.774512 -2.470667 -0.935658 15 6 0 0.493458 -1.360920 0.887016 16 6 0 -3.929610 -0.773161 0.442975 17 6 0 -3.407211 -0.213256 -1.795954 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969106 0.133821 20 6 0 -4.733947 -0.399369 -2.159470 21 6 0 -3.286360 2.421585 1.449624 22 6 0 2.399050 -1.179719 2.382770 23 6 0 -5.637134 -0.774502 -1.182902 24 6 0 3.955789 -0.572924 0.480532 25 6 0 -2.976787 3.597030 -0.247051 26 6 0 5.120952 -0.528513 1.253780 27 6 0 4.037092 -0.265683 -0.881606 28 6 0 6.333031 -0.185140 0.687673 29 6 0 5.244472 0.078310 -1.459413 30 6 0 6.401148 0.120760 -0.675783 31 6 0 7.651178 0.474065 -1.265736 32 1 0 -1.516318 -1.984651 1.025790 33 1 0 -0.338655 1.115814 1.145269 34 1 0 -1.705264 0.377010 1.998953 35 1 0 -0.101528 -2.047633 -1.677068 36 1 0 -1.756192 -2.607055 -1.386143 37 1 0 -0.393820 -3.444335 -0.632728 38 1 0 -1.026855 1.259215 -1.300681 39 1 0 -2.679466 0.074673 -2.539641 40 1 0 -5.971752 -1.258845 0.891600 41 1 0 -5.066911 -0.258232 -3.176690 42 1 0 -3.653785 1.967924 2.354813 43 1 0 3.073763 -1.158458 3.221039 44 1 0 -3.098802 4.356372 -1.001088 45 1 0 5.085977 -0.768436 2.306854 46 1 0 3.137384 -0.300103 -1.477300 47 1 0 7.227805 -0.154493 1.292085 48 1 0 5.298374 0.314746 -2.512202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941207 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075659 4.858876 7 N 5.852256 4.488358 6.283966 2.841158 1.350206 8 N 7.008597 4.511492 5.880366 4.799392 2.183562 9 N 9.328481 12.824449 15.686458 9.475180 11.222708 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543374 2.883947 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977127 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310580 5.664837 19 C 6.520934 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029157 5.791532 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972013 4.996957 6.157706 4.057075 2.083995 26 C 4.692372 8.702028 12.365268 6.453759 7.744197 27 C 4.963143 8.060662 11.000246 4.866835 6.836222 28 C 6.063410 9.975122 13.459812 7.382108 8.796674 29 C 6.277319 9.418909 12.211813 6.037390 8.005898 30 C 6.748412 10.301507 13.394097 7.206648 8.917428 31 C 8.171194 11.689854 14.646612 8.435516 10.172388 32 H 2.788439 2.392063 6.060898 3.296001 4.032905 33 H 3.236816 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910274 2.510474 5.181425 36 H 4.820699 3.960178 5.425540 3.092617 5.111942 37 H 3.909475 4.667604 7.042274 3.831247 5.900320 38 H 5.131431 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648162 2.990834 5.848364 4.863904 2.123796 43 H 2.442501 6.799927 11.062955 6.058415 6.586831 44 H 7.925238 5.990235 6.566739 4.655621 3.121582 45 H 4.421343 8.664776 12.603414 6.928494 7.922014 46 H 4.892426 7.452365 10.082125 3.978391 6.234609 47 H 6.760321 10.823905 14.448646 8.405928 9.670263 48 H 7.097918 9.901318 12.328209 6.218997 8.363689 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927293 13.014641 0.000000 10 C 3.206184 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432467 1.543457 13 C 4.636148 3.281026 4.147213 11.760416 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434151 3.598442 4.517658 12.113653 2.540580 18 C 1.375804 6.064859 7.816861 6.845028 4.389816 19 C 6.826868 4.960200 4.705576 14.159955 3.846170 20 C 6.768942 4.565541 4.953554 13.457553 3.829731 21 C 6.083417 2.197314 1.321092 12.484089 3.520770 22 C 2.309352 6.452583 7.902827 7.752256 4.739253 23 C 7.345177 5.140466 5.021249 14.397405 4.310279 24 C 2.448508 6.838688 8.751101 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077646 4.057655 26 C 3.734554 7.966529 9.785639 4.820137 6.773419 27 C 2.820569 6.749470 8.844550 4.820504 5.594727 28 C 4.865312 8.865995 10.773623 3.501919 7.877850 29 C 4.202025 7.786034 9.923344 3.501742 6.886311 30 C 5.056064 8.788677 10.840631 2.586256 7.930889 31 C 6.448530 9.942123 12.019685 1.159566 9.250678 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018100 2.715259 4.196050 9.465018 2.150614 34 H 3.977927 3.295398 3.911182 11.034253 2.194112 35 H 2.727928 5.317471 7.084603 9.207678 2.809729 36 H 4.013359 5.452003 6.765714 10.959803 2.750794 37 H 3.219155 6.383884 7.831069 10.050997 3.485419 38 H 3.790177 2.022802 4.123733 9.716951 1.926986 39 H 5.191716 3.547277 4.890942 11.395006 2.708223 40 H 7.568753 5.763577 5.187661 15.010996 4.704393 41 H 7.498584 5.172759 5.592535 13.845937 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915789 43 H 3.348711 7.281869 8.626978 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325520 4.891234 45 H 4.094920 8.303963 9.957191 5.620078 7.044809 46 H 2.438957 6.066057 8.218920 5.636973 4.839102 47 H 5.828522 9.780598 11.619403 3.483780 8.844216 48 H 4.828578 7.985779 10.188221 3.483552 7.230019 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376886 22 C 3.901945 4.473697 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641917 8.275841 6.581953 4.716049 27 C 5.193733 5.855763 7.017970 5.293053 4.109125 28 C 7.334763 7.787336 9.377851 7.640419 5.960101 29 C 6.552106 7.126280 8.283911 6.557421 5.490833 30 C 7.512359 8.003376 9.385782 7.633684 6.287966 31 C 8.884062 9.332906 10.683619 8.931553 7.696393 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885729 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334658 6.773544 8.533607 6.910630 4.843367 46 H 4.539869 5.300314 6.186474 4.506402 3.702117 47 H 8.272127 8.666203 10.353239 8.623490 6.853538 48 H 7.012097 7.590894 8.540871 6.864690 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836698 4.138300 4.804046 22 C 6.631744 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525769 4.135535 7.347487 5.119591 4.766148 26 C 9.090100 9.062550 2.502867 10.451024 10.430052 27 C 8.091995 7.500428 2.474437 9.379335 8.864645 28 C 10.282385 10.051940 3.768524 11.633243 11.429354 29 C 9.407861 8.663133 3.750577 10.676649 10.014345 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772421 11.092407 5.685472 13.067290 12.448010 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631108 5.440120 5.704005 34 H 2.948164 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940526 36 H 3.381211 2.936679 5.318398 4.156158 3.786679 37 H 4.560057 4.568752 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353320 4.695446 7.065956 4.017540 5.210526 43 H 7.544091 8.250251 2.210294 8.889738 9.512435 44 H 5.393299 4.648487 8.085406 5.858487 5.160681 45 H 9.206241 9.448571 2.733141 10.574159 10.794219 46 H 7.338504 6.552923 2.660273 8.577207 7.901459 47 H 11.206768 11.074430 4.640910 12.568375 12.452177 48 H 9.750503 8.750943 4.615154 10.960861 10.063889 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122716 0.000000 26 C 8.912033 3.017853 11.033329 1.399103 9.211187 27 C 8.141805 3.764942 9.692282 1.398723 8.032291 28 C 9.995412 4.397584 12.129767 2.417553 10.092137 29 C 9.312815 4.943828 10.918475 2.418304 9.024428 30 C 10.181305 5.202190 12.082173 2.792498 10.010691 31 C 11.436597 6.605410 13.347098 4.219186 11.124040 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780993 6.088313 4.662185 3.880042 34 H 2.642331 4.406372 5.187464 5.937635 4.126722 35 H 6.316112 4.846488 5.701579 4.826161 6.494174 36 H 5.972455 5.788613 4.296658 6.344202 6.424801 37 H 6.863818 4.692743 5.909572 5.329488 7.510079 38 H 3.744416 5.590441 5.040293 5.599660 3.221452 39 H 4.668035 7.182963 3.362981 7.318978 4.213238 40 H 4.590020 8.502951 2.156413 9.959695 5.817720 41 H 5.635119 9.354000 2.137026 9.740812 5.273941 42 H 1.077115 6.822408 4.895917 8.238596 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504421 5.727309 8.732721 1.077061 45 H 9.000395 2.719282 11.276682 2.156618 9.517767 46 H 7.565643 4.027283 8.792263 2.139469 7.354199 47 H 10.826295 5.055449 13.115512 3.397027 10.980736 48 H 9.686718 5.882198 11.069727 3.398080 9.186000 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367459 33 H 5.702885 5.016365 6.812729 6.247567 7.052043 34 H 6.926217 6.456417 8.163924 7.768420 8.540129 35 H 6.178340 4.575617 7.103832 5.757318 6.927431 36 H 7.654061 6.268869 8.694937 7.498390 8.630631 37 H 6.517180 5.458822 7.590542 6.699460 7.673548 38 H 6.893241 5.305138 7.759358 6.383515 7.540677 39 H 8.694849 6.926548 9.576438 7.997230 9.270040 40 H 11.122618 10.213108 12.353222 11.537717 12.547854 41 H 11.112815 9.388841 12.037330 10.458820 11.743703 42 H 9.189151 8.637881 10.351403 9.863972 10.662937 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823995 8.502861 10.603618 9.387337 10.406502 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318742 0.000000 34 H 9.910127 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278553 4.487976 4.651807 3.448765 40 H 13.901125 4.516159 6.118425 4.701613 6.455987 41 H 12.881684 5.766114 6.551620 6.204150 5.486881 42 H 11.964204 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596274 5.166261 5.904621 44 H 11.432603 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858866 6.894041 6.664697 46 H 4.584586 5.546179 4.578814 5.999505 3.685691 47 H 2.667728 8.937566 7.673758 8.976742 8.131357 48 H 2.667348 8.015275 6.767193 8.330987 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977623 6.181688 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337544 4.233910 43 H 6.830302 5.665764 6.565528 8.234420 9.341182 44 H 7.102126 8.264602 3.738329 4.569019 6.585345 45 H 7.989620 6.769767 7.381896 9.192467 11.158710 46 H 5.410862 4.803009 4.450118 5.924928 9.460826 47 H 9.690210 8.521569 8.767007 10.624908 13.251728 48 H 7.718279 7.075604 6.509096 7.981499 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468205 4.156292 9.291946 0.000000 45 H 11.550355 9.158243 2.244294 10.207680 0.000000 46 H 8.378552 8.120900 4.776527 7.797406 4.282076 47 H 13.082078 11.137462 4.688804 11.499798 2.448288 48 H 10.402355 10.322887 6.323707 9.440910 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005660304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607498838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3328 2777. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003322 -0.000002043 2 9 0.000000392 -0.000003341 -0.000000857 3 9 0.000000081 0.000000014 -0.000000525 4 8 -0.000000247 0.000001397 0.000000615 5 7 -0.000000577 -0.000001710 0.000003011 6 7 0.000000259 0.000000117 -0.000001361 7 7 -0.000000918 -0.000000340 0.000003905 8 7 -0.000001135 -0.000002322 0.000004979 9 7 -0.000000377 0.000004841 0.000000362 10 6 -0.000000011 -0.000000296 0.000000039 11 6 0.000000439 -0.000000603 -0.000001823 12 6 -0.000000172 -0.000001792 0.000001337 13 6 -0.000000001 -0.000000226 -0.000000135 14 6 0.000000602 0.000001014 -0.000003089 15 6 0.000000475 -0.000001012 -0.000001746 16 6 0.000000272 -0.000001713 -0.000000560 17 6 -0.000000073 0.000001399 0.000000214 18 6 0.000000308 -0.000000676 -0.000001400 19 6 0.000000301 -0.000001703 -0.000000649 20 6 -0.000000108 0.000001517 -0.000000015 21 6 -0.000000412 -0.000002850 0.000003694 22 6 0.000000532 -0.000002454 -0.000001603 23 6 0.000000091 -0.000000064 -0.000000389 24 6 0.000000195 0.000000495 -0.000000996 25 6 -0.000000952 -0.000000341 0.000005259 26 6 0.000000274 -0.000000228 -0.000001024 27 6 -0.000000003 0.000002375 -0.000000619 28 6 0.000000113 0.000000901 -0.000000761 29 6 -0.000000116 0.000003485 -0.000000170 30 6 -0.000000104 0.000002755 -0.000000320 31 6 -0.000000434 0.000003837 0.000000163 32 1 0.000000645 -0.000001812 -0.000002389 33 1 -0.000000256 -0.000001634 0.000001647 34 1 0.000000054 -0.000003156 0.000000774 35 1 0.000000411 0.000002195 -0.000002586 36 1 0.000000608 0.000001330 -0.000003182 37 1 0.000000910 0.000000725 -0.000004425 38 1 -0.000000508 0.000001413 0.000001900 39 1 -0.000000286 0.000002607 0.000000459 40 1 0.000000408 -0.000002918 -0.000001016 41 1 -0.000000245 0.000002767 0.000000233 42 1 -0.000000385 -0.000004174 0.000003061 43 1 0.000000604 -0.000003402 -0.000001673 44 1 -0.000001383 0.000000433 0.000006204 45 1 0.000000399 -0.000001630 -0.000001339 46 1 -0.000000080 0.000002877 -0.000000540 47 1 0.000000120 0.000000343 -0.000000720 48 1 -0.000000352 0.000004880 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 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 0.000000172 RMS 0.000000041 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= -1.91D-11 DEPred=-3.73D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 7.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00258 0.00337 0.00359 0.00643 Eigenvalues --- 0.00810 0.00995 0.01269 0.01408 0.01608 Eigenvalues --- 0.01711 0.01864 0.01917 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02199 0.02222 0.02228 Eigenvalues --- 0.02235 0.02242 0.02256 0.02266 0.02284 Eigenvalues --- 0.02293 0.02315 0.02319 0.02332 0.02457 Eigenvalues --- 0.02523 0.02540 0.02614 0.03232 0.03950 Eigenvalues --- 0.04783 0.04961 0.05122 0.05170 0.05559 Eigenvalues --- 0.05666 0.05746 0.06030 0.06323 0.06408 Eigenvalues --- 0.07513 0.08078 0.08592 0.09322 0.12672 Eigenvalues --- 0.14623 0.15310 0.15580 0.15969 0.15985 Eigenvalues --- 0.15995 0.16001 0.16001 0.16003 0.16013 Eigenvalues --- 0.16027 0.16038 0.16063 0.16498 0.17083 Eigenvalues --- 0.17749 0.19473 0.20155 0.21835 0.22162 Eigenvalues --- 0.22434 0.22852 0.23117 0.23878 0.24054 Eigenvalues --- 0.24324 0.24423 0.24717 0.24970 0.25075 Eigenvalues --- 0.25220 0.25779 0.26021 0.26809 0.27705 Eigenvalues --- 0.28328 0.29302 0.29507 0.30081 0.31434 Eigenvalues --- 0.32410 0.33227 0.33856 0.34621 0.34969 Eigenvalues --- 0.34986 0.35039 0.35232 0.35358 0.35860 Eigenvalues --- 0.35931 0.35943 0.35972 0.36023 0.36062 Eigenvalues --- 0.36153 0.36323 0.36455 0.36487 0.36750 Eigenvalues --- 0.37712 0.41504 0.41705 0.42229 0.42929 Eigenvalues --- 0.43490 0.44860 0.45274 0.46280 0.46807 Eigenvalues --- 0.47073 0.47406 0.47968 0.48108 0.48327 Eigenvalues --- 0.48602 0.49920 0.50003 0.51303 0.52313 Eigenvalues --- 0.53549 0.53762 0.55707 0.57339 0.60940 Eigenvalues --- 0.65554 0.66337 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.87630972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64099 0.35901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.020856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564379 2.599740 2 9 0 -3.557547 -0.955318 1.729925 3 9 0 -6.923247 -0.957185 -1.512697 4 8 0 -0.782807 0.323104 -1.210246 5 7 0 -2.190552 1.985935 0.815606 6 7 0 1.565211 -1.041313 0.233661 7 7 0 -1.982726 2.729269 -0.292238 8 7 0 -3.806393 3.454602 0.811088 9 7 0 8.667106 0.760881 -1.745546 10 6 0 -1.503992 -0.181537 -0.113310 11 6 0 -0.863007 -1.542944 0.272736 12 6 0 -1.380971 0.814007 1.059728 13 6 0 -2.968604 -0.394065 -0.487073 14 6 0 -0.774513 -2.470669 -0.935660 15 6 0 0.493458 -1.360923 0.887014 16 6 0 -3.929608 -0.773162 0.442978 17 6 0 -3.407214 -0.213255 -1.795952 18 6 0 2.658375 -0.932554 1.061913 19 6 0 -5.260544 -0.969105 0.133827 20 6 0 -4.733952 -0.399366 -2.159465 21 6 0 -3.286356 2.421585 1.449620 22 6 0 2.399049 -1.179723 2.382769 23 6 0 -5.637137 -0.774499 -1.182895 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976783 3.597029 -0.247056 26 6 0 5.120951 -0.528513 1.253781 27 6 0 4.037092 -0.265682 -0.881605 28 6 0 6.333030 -0.185138 0.687676 29 6 0 5.244472 0.078314 -1.459411 30 6 0 6.401148 0.120764 -0.675779 31 6 0 7.651177 0.474071 -1.265731 32 1 0 -1.516318 -1.984653 1.025787 33 1 0 -0.338652 1.115812 1.145263 34 1 0 -1.705260 0.377011 1.998950 35 1 0 -0.101528 -2.047636 -1.677070 36 1 0 -1.756193 -2.607057 -1.386146 37 1 0 -0.393821 -3.444337 -0.632731 38 1 0 -1.026855 1.259211 -1.300686 39 1 0 -2.679471 0.074673 -2.539640 40 1 0 -5.971750 -1.258843 0.891608 41 1 0 -5.066918 -0.258227 -3.176684 42 1 0 -3.653781 1.967925 2.354809 43 1 0 3.073761 -1.158463 3.221038 44 1 0 -3.098798 4.356370 -1.001095 45 1 0 5.085975 -0.768437 2.306855 46 1 0 3.137385 -0.300101 -1.477300 47 1 0 7.227804 -0.154491 1.292089 48 1 0 5.298375 0.314751 -2.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518638 4.240064 6.279779 0.000000 5 N 4.941208 3.369810 6.039980 2.975035 0.000000 6 N 2.557699 5.337495 8.666647 3.075661 4.858873 7 N 5.852258 4.488361 6.283965 2.841157 1.350206 8 N 7.008599 4.511494 5.880359 4.799390 2.183562 9 N 9.328481 12.824444 15.686462 9.475181 11.222700 10 C 3.786646 2.865892 5.650508 1.406427 2.456050 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543376 2.883948 6.361707 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822541 14 C 3.954064 4.140883 6.358501 2.807246 4.993338 15 C 1.743265 4.157602 7.805712 2.977129 4.290742 16 C 5.210170 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251755 9.921528 4.310582 5.664834 19 C 6.520930 2.334078 2.340035 4.850408 4.315313 20 C 7.351548 4.101264 2.349997 4.127291 4.583622 21 C 5.785892 3.399351 5.780864 4.212632 1.338861 22 C 1.710311 5.996465 10.105909 5.029160 5.791531 23 C 7.462313 3.583561 1.340232 4.976947 4.846953 24 C 3.971400 7.626101 11.066799 5.110371 6.666149 25 C 6.972015 4.996959 6.157702 4.057074 2.083995 26 C 4.692372 8.702022 12.365269 6.453761 7.744193 27 C 4.963144 8.060659 11.000250 4.866836 6.836216 28 C 6.063410 9.975117 13.459814 7.382110 8.796668 29 C 6.277320 9.418906 12.211818 6.037391 8.005892 30 C 6.748412 10.301503 13.394100 7.206650 8.917421 31 C 8.171193 11.689850 14.646615 8.435517 10.172381 32 H 2.788438 2.392061 6.060897 3.296001 4.032907 33 H 3.236820 3.872040 7.397227 2.524694 2.072516 34 H 3.184689 2.297486 6.429552 3.339575 2.055346 35 H 4.386821 4.974418 6.910279 2.510473 5.181424 36 H 4.820698 3.960179 5.425546 3.092614 5.111943 37 H 3.909474 4.667603 7.042278 3.831246 5.900320 38 H 5.131434 4.526935 6.302762 0.971616 2.522104 39 H 6.390512 4.478960 4.486533 2.329451 3.892254 40 H 6.938960 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408154 42 H 5.648163 2.990835 5.848357 4.863902 2.123795 43 H 2.442501 6.799921 11.062954 6.058418 6.586830 44 H 7.925241 5.990238 6.566736 4.655620 3.121583 45 H 4.421343 8.664770 12.603413 6.928497 7.922010 46 H 4.892427 7.452363 10.082129 3.978392 6.234604 47 H 6.760320 10.823900 14.448647 8.405930 9.670258 48 H 7.097918 9.901315 12.328215 6.218997 8.363682 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589603 10.927285 13.014633 0.000000 10 C 3.206184 2.955332 4.401939 10.344254 0.000000 11 C 2.479799 4.452501 5.824844 10.010201 1.553488 12 C 3.578350 2.420361 3.594055 10.432461 1.543457 13 C 4.636148 3.281026 4.147210 11.760417 1.526419 14 C 2.980718 5.377093 6.881298 10.012143 2.539395 15 C 1.295252 4.924611 6.456296 8.845392 2.526145 16 C 5.505340 4.074054 4.245547 12.877117 2.557947 17 C 5.434154 3.598440 4.517651 12.113657 2.540579 18 C 1.375804 6.064857 7.816859 6.845027 4.389815 19 C 6.826867 4.960201 4.705573 14.159955 3.846170 20 C 6.768945 4.565538 4.953546 13.457558 3.829731 21 C 6.083414 2.197314 1.321092 12.484081 3.520769 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140465 5.021243 14.397408 4.310279 24 C 2.448509 6.838685 8.751097 5.378752 5.505910 25 C 6.509610 1.320303 1.352112 12.077639 4.057655 26 C 3.734554 7.966526 9.785635 4.820137 6.773419 27 C 2.820570 6.749465 8.844545 4.820504 5.594727 28 C 4.865312 8.865990 10.773617 3.501918 7.877849 29 C 4.202025 7.786029 9.923338 3.501742 6.886311 30 C 5.056064 8.788671 10.840624 2.586255 7.930889 31 C 6.448530 9.942117 12.019678 1.159566 9.250677 32 H 3.318611 4.916888 5.905593 10.905062 2.132821 33 H 3.018096 2.715258 4.196050 9.465010 2.150614 34 H 3.977923 3.295398 3.911182 11.034246 2.194112 35 H 2.727930 5.317470 7.084601 9.207682 2.809729 36 H 4.013360 5.452002 6.765712 10.959805 2.750794 37 H 3.219156 6.383883 7.831068 10.051001 3.485419 38 H 3.790177 2.022801 4.123731 9.716950 1.926986 39 H 5.191720 3.547273 4.890935 11.395011 2.708223 40 H 7.568751 5.763579 5.187659 15.010995 4.704392 41 H 7.498588 5.172756 5.592526 13.845944 4.699424 42 H 6.386914 3.221634 2.148621 13.041247 3.915788 43 H 3.348712 7.281870 8.626978 7.722457 5.747007 44 H 7.239654 2.096558 2.144267 12.325512 4.891234 45 H 4.094920 8.303961 9.957188 5.620078 7.044808 46 H 2.438957 6.066052 8.218915 5.636972 4.839102 47 H 5.828522 9.780594 11.619398 3.483780 8.844215 48 H 4.828578 7.985772 10.188214 3.483552 7.230019 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483988 17 C 3.538437 3.649087 1.392205 3.573113 4.871416 18 C 3.659987 4.400773 5.861077 4.259204 2.213810 19 C 4.436995 4.368966 2.443190 4.850049 5.816300 20 C 4.712493 4.803953 2.431744 4.633050 6.126291 21 C 4.793242 2.523255 3.432147 5.994420 5.376884 22 C 3.901945 4.473695 6.137178 4.769697 2.429279 23 C 5.049920 5.066326 2.783876 5.155893 6.497123 24 C 4.919848 5.544371 6.993959 5.289876 3.574060 25 C 5.581896 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641913 8.275841 6.581954 4.716049 27 C 5.193734 5.855758 7.017971 5.293055 4.109125 28 C 7.334764 7.787331 9.377850 7.640421 5.960102 29 C 6.552107 7.126275 8.283912 6.557424 5.490833 30 C 7.512360 8.003371 9.385782 7.633687 6.287966 31 C 8.884062 9.332899 10.683619 8.931556 7.696393 32 H 1.090417 2.802137 2.632081 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715775 1.085481 2.893252 4.193746 3.015158 35 H 2.153209 4.161255 3.517174 1.086993 2.720315 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736641 39 H 3.718292 3.897200 2.125170 3.560953 4.885732 40 H 5.153928 5.039863 3.415770 5.640807 6.466015 41 H 5.587653 5.716911 3.413998 5.323705 6.974766 42 H 4.944659 2.859096 3.758292 6.230449 5.516815 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212146 7.011184 45 H 6.334658 6.773540 8.533606 6.910631 4.843367 46 H 4.539870 5.300310 6.186475 4.506405 3.702118 47 H 8.272127 8.666198 10.353238 8.623492 6.853538 48 H 7.012098 7.590888 8.540872 6.864693 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743601 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410793 4.182192 6.836695 4.138298 4.804040 22 C 6.631741 7.218619 1.368577 7.985704 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715281 1.466499 9.231357 9.083574 25 C 4.525770 4.135531 7.347485 5.119591 4.766144 26 C 9.090098 9.062553 2.502867 10.451022 10.430055 27 C 8.091994 7.500431 2.474438 9.379336 8.864649 28 C 10.282383 10.051943 3.768524 11.633242 11.429357 29 C 9.407861 8.663137 3.750577 10.676650 10.014350 30 C 10.429537 9.877769 4.258803 11.740457 11.245546 31 C 11.772420 11.092410 5.685472 13.067290 12.448015 32 H 2.762489 3.830868 4.305378 3.980723 4.797097 33 H 4.117815 4.453453 3.631105 5.440120 5.704004 34 H 2.948164 4.200755 4.651270 4.234472 5.202707 35 H 4.557750 3.782413 4.045059 5.572973 4.940532 36 H 3.381213 2.936682 5.318398 4.156162 3.786684 37 H 4.560057 4.568755 4.300787 5.513563 5.517201 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343303 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353317 4.695440 7.065952 4.017536 5.210519 43 H 7.544088 8.250252 2.210294 8.889734 9.512436 44 H 5.393300 4.648483 8.085405 5.858487 5.160676 45 H 9.206237 9.448573 2.733141 10.574156 10.794221 46 H 7.338504 6.552927 2.660273 8.577208 7.901465 47 H 11.206765 11.074432 4.640910 12.568373 12.452180 48 H 9.750503 8.750948 4.615154 10.960863 10.063895 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761435 8.801049 0.000000 24 C 7.896510 2.531827 9.738165 0.000000 25 C 2.087154 7.657213 5.202263 8.122712 0.000000 26 C 8.912028 3.017853 11.033330 1.399103 9.211183 27 C 8.141799 3.764943 9.692285 1.398723 8.032286 28 C 9.995406 4.397584 12.129769 2.417553 10.092132 29 C 9.312809 4.943828 10.918478 2.418304 9.024422 30 C 10.181298 5.202190 12.082176 2.792497 10.010685 31 C 11.436589 6.605409 13.347100 4.219186 11.124032 32 H 4.767348 4.221305 4.829482 5.677520 5.908322 33 H 3.238308 3.780993 6.088312 4.662179 3.880042 34 H 2.642331 4.406369 5.187463 5.937629 4.126722 35 H 6.316111 4.846489 5.701584 4.826162 6.494173 36 H 5.972454 5.788613 4.296663 6.344204 6.424800 37 H 6.863818 4.692743 5.909576 5.329491 7.510079 38 H 3.744414 5.590443 5.040293 5.599661 3.221451 39 H 4.668030 7.182966 3.362981 7.318983 4.213232 40 H 4.590018 8.502946 2.156413 9.959693 5.817721 41 H 5.635112 9.354001 2.137026 9.740817 5.273935 42 H 1.077114 6.822406 4.895910 8.238591 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441058 44 H 3.128030 8.504421 5.727306 8.732718 1.077061 45 H 9.000390 2.719281 11.276681 2.156618 9.517764 46 H 7.565638 4.027283 8.792267 2.139469 7.354194 47 H 10.826289 5.055448 13.115512 3.397027 10.980731 48 H 9.686711 5.882198 11.069731 3.398080 9.185993 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702880 5.016358 6.812723 6.247559 7.052036 34 H 6.926211 6.456412 8.163918 7.768414 8.540122 35 H 6.178342 4.575620 7.103834 5.757322 6.927434 36 H 7.654062 6.268871 8.694938 7.498393 8.630634 37 H 6.517183 5.458826 7.590545 6.699464 7.673552 38 H 6.893241 5.305138 7.759358 6.383514 7.540676 39 H 8.694853 6.926554 9.576443 7.997236 9.270046 40 H 11.122615 10.213107 12.353220 11.537717 12.547853 41 H 11.112820 9.388847 12.037335 10.458827 11.743709 42 H 9.189145 8.637876 10.351396 9.863965 10.662929 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823992 8.502856 10.603614 9.387331 10.406496 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370310 3.318744 0.000000 34 H 9.910120 2.561289 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512885 1.770736 37 H 8.970875 2.478177 4.894821 4.821651 1.768291 38 H 8.713547 4.021779 2.544966 3.482256 3.454437 39 H 10.416557 4.278554 4.487975 4.651806 3.448771 40 H 13.901124 4.516157 6.118425 4.701612 6.455990 41 H 12.881691 5.766114 6.551619 6.204149 5.486887 42 H 11.964196 4.685928 3.630314 2.540547 6.708151 43 H 6.614302 5.154663 4.596274 5.166258 5.904621 44 H 11.432596 6.842592 4.767229 5.174700 7.102948 45 H 4.570280 6.834515 5.858863 6.894036 6.664698 46 H 4.584586 5.546180 4.578807 5.999500 3.685694 47 H 2.667728 8.937566 7.673752 8.976735 8.131359 48 H 2.667347 8.015276 6.767185 8.330981 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061809 4.609115 2.381025 0.000000 40 H 4.977627 6.181690 5.966467 4.938707 0.000000 41 H 4.436658 6.201680 4.705752 2.493301 4.286134 42 H 6.206936 6.988943 4.556935 5.337538 4.233907 43 H 6.830302 5.665764 6.565530 8.234423 9.341177 44 H 7.102125 8.264601 3.738328 4.569014 6.585347 45 H 7.989621 6.769769 7.381897 9.192471 11.158705 46 H 5.410865 4.803013 4.450117 5.924933 9.460827 47 H 9.690212 8.521571 8.767008 10.624912 13.251724 48 H 7.718283 7.075609 6.509094 7.981505 11.877618 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392879 7.468901 0.000000 44 H 5.468199 4.156292 9.291947 0.000000 45 H 11.550358 9.158238 2.244294 10.207678 0.000000 46 H 8.378559 8.120895 4.776528 7.797402 4.282076 47 H 13.082082 11.137455 4.688803 11.499794 2.448288 48 H 10.402363 10.322880 6.323707 9.440903 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007723622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609562104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2705 1973. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003239 -0.000001990 2 9 0.000000401 -0.000003333 -0.000000790 3 9 0.000000164 0.000000005 -0.000000518 4 8 -0.000000210 0.000001351 0.000000642 5 7 -0.000000470 -0.000001738 0.000002905 6 7 0.000000336 0.000000144 -0.000001374 7 7 -0.000000818 -0.000000156 0.000003955 8 7 -0.000000914 -0.000002093 0.000005105 9 7 -0.000000439 0.000004808 0.000000385 10 6 0.000000063 -0.000000266 -0.000000017 11 6 0.000000452 -0.000000634 -0.000001841 12 6 -0.000000175 -0.000001790 0.000001336 13 6 0.000000067 -0.000000209 -0.000000139 14 6 0.000000600 0.000001015 -0.000003106 15 6 0.000000428 -0.000001028 -0.000001748 16 6 0.000000193 -0.000001747 -0.000000507 17 6 -0.000000165 0.000001412 0.000000101 18 6 0.000000345 -0.000000647 -0.000001342 19 6 0.000000250 -0.000001699 -0.000000703 20 6 -0.000000105 0.000001489 0.000000036 21 6 -0.000000658 -0.000002860 0.000003601 22 6 0.000000545 -0.000002488 -0.000001692 23 6 0.000000062 -0.000000046 -0.000000432 24 6 0.000000182 0.000000495 -0.000000959 25 6 -0.000001141 -0.000000632 0.000005204 26 6 0.000000196 -0.000000207 -0.000001037 27 6 -0.000000066 0.000002325 -0.000000543 28 6 0.000000065 0.000000871 -0.000000569 29 6 -0.000000271 0.000003453 -0.000000281 30 6 -0.000000171 0.000002726 -0.000000251 31 6 -0.000000081 0.000003941 -0.000000005 32 1 0.000000632 -0.000001813 -0.000002373 33 1 -0.000000242 -0.000001635 0.000001653 34 1 0.000000032 -0.000003183 0.000000810 35 1 0.000000417 0.000002202 -0.000002588 36 1 0.000000590 0.000001335 -0.000003189 37 1 0.000000907 0.000000723 -0.000004416 38 1 -0.000000511 0.000001436 0.000001912 39 1 -0.000000277 0.000002596 0.000000469 40 1 0.000000411 -0.000002917 -0.000001017 41 1 -0.000000228 0.000002755 0.000000253 42 1 -0.000000404 -0.000004219 0.000003118 43 1 0.000000580 -0.000003418 -0.000001705 44 1 -0.000001369 0.000000420 0.000006228 45 1 0.000000407 -0.000001612 -0.000001364 46 1 -0.000000075 0.000002870 -0.000000547 47 1 0.000000149 0.000000357 -0.000000725 48 1 -0.000000329 0.000004879 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000182 RMS 0.000000024 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 5.18D-11 DEPred=-2.02D-12 R=-2.57D+01 Trust test=-2.57D+01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00224 0.00338 0.00370 0.00605 Eigenvalues --- 0.00814 0.00997 0.01284 0.01397 0.01607 Eigenvalues --- 0.01718 0.01864 0.01912 0.02111 0.02123 Eigenvalues --- 0.02180 0.02187 0.02205 0.02224 0.02229 Eigenvalues --- 0.02234 0.02241 0.02256 0.02264 0.02284 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02457 Eigenvalues --- 0.02521 0.02541 0.02611 0.03233 0.04016 Eigenvalues --- 0.04748 0.04961 0.05162 0.05168 0.05565 Eigenvalues --- 0.05671 0.05749 0.06032 0.06372 0.06410 Eigenvalues --- 0.07524 0.08021 0.08541 0.09355 0.12650 Eigenvalues --- 0.14870 0.15354 0.15582 0.15980 0.15986 Eigenvalues --- 0.15990 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16019 0.16036 0.16071 0.16479 0.17079 Eigenvalues --- 0.17926 0.19367 0.20482 0.21920 0.22175 Eigenvalues --- 0.22678 0.22865 0.23102 0.23941 0.24057 Eigenvalues --- 0.24304 0.24527 0.24710 0.24970 0.25074 Eigenvalues --- 0.25222 0.25769 0.26009 0.27074 0.27941 Eigenvalues --- 0.28433 0.29440 0.29844 0.30148 0.31775 Eigenvalues --- 0.32400 0.33206 0.33934 0.34618 0.34970 Eigenvalues --- 0.34986 0.35039 0.35267 0.35366 0.35864 Eigenvalues --- 0.35933 0.35945 0.35978 0.36023 0.36060 Eigenvalues --- 0.36151 0.36306 0.36465 0.36497 0.36727 Eigenvalues --- 0.37524 0.41320 0.41730 0.42232 0.42936 Eigenvalues --- 0.43496 0.44996 0.45565 0.46291 0.46846 Eigenvalues --- 0.47054 0.47396 0.47953 0.48115 0.48317 Eigenvalues --- 0.48566 0.49686 0.49994 0.51405 0.52414 Eigenvalues --- 0.53509 0.53766 0.55719 0.57417 0.61488 Eigenvalues --- 0.65550 0.66407 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.37420171D-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= 9.43388739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 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2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13794 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.26332 D48 -3.04003 -0.00000 0.00000 0.00000 0.00000 -3.04002 D49 0.10125 0.00000 0.00000 0.00000 0.00000 0.10125 D50 1.18376 0.00000 0.00000 0.00000 0.00000 1.18376 D51 -1.95816 0.00000 0.00000 0.00000 0.00000 -1.95815 D52 -0.93773 0.00000 0.00000 0.00000 0.00000 -0.93773 D53 2.20354 0.00000 0.00000 0.00001 0.00001 2.20355 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 -0.00000 0.00000 0.00000 0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 -0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 -0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 D64 -1.29078 0.00000 0.00000 0.00000 0.00000 -1.29077 D65 -2.27494 0.00000 0.00000 0.00000 0.00000 -2.27493 D66 0.87268 -0.00000 0.00000 0.00000 0.00000 0.87268 D67 -0.18641 0.00000 0.00000 0.00001 0.00001 -0.18641 D68 2.96121 -0.00000 0.00000 0.00000 0.00000 2.96121 D69 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13567 0.00000 0.00000 -0.00000 -0.00000 -3.13567 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13625 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07022 0.00000 0.00000 0.00003 0.00003 -3.07019 D90 0.07107 0.00000 0.00000 0.00003 0.00003 0.07110 D91 0.07335 0.00000 0.00000 0.00003 0.00003 0.07338 D92 -3.06854 0.00000 0.00000 0.00003 0.00003 -3.06851 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 -0.00000 0.00000 0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.022257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599747 2 9 0 -3.557552 -0.955304 1.729927 3 9 0 -6.923242 -0.957197 -1.512706 4 8 0 -0.782804 0.323100 -1.210244 5 7 0 -2.190553 1.985938 0.815602 6 7 0 1.565210 -1.041311 0.233667 7 7 0 -1.982726 2.729268 -0.292245 8 7 0 -3.806391 3.454608 0.811080 9 7 0 8.667099 0.760888 -1.745553 10 6 0 -1.503991 -0.181536 -0.113308 11 6 0 -0.863007 -1.542942 0.272745 12 6 0 -1.380972 0.814012 1.059727 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470673 -0.935648 15 6 0 0.493457 -1.360920 0.887022 16 6 0 -3.929610 -0.773157 0.442978 17 6 0 -3.407209 -0.213266 -1.795955 18 6 0 2.658375 -0.932554 1.061918 19 6 0 -5.260544 -0.969102 0.133823 20 6 0 -4.733945 -0.399381 -2.159471 21 6 0 -3.286355 2.421593 1.449615 22 6 0 2.399051 -1.179722 2.382774 23 6 0 -5.637133 -0.774507 -1.182901 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976782 3.597030 -0.247066 26 6 0 5.120958 -0.528550 1.253773 27 6 0 4.037081 -0.265643 -0.881595 28 6 0 6.333036 -0.185174 0.687665 29 6 0 5.244459 0.078354 -1.459403 30 6 0 6.401143 0.120767 -0.675782 31 6 0 7.651171 0.474076 -1.265736 32 1 0 -1.516320 -1.984648 1.025797 33 1 0 -0.338653 1.115817 1.145263 34 1 0 -1.705262 0.377018 1.998951 35 1 0 -0.101528 -2.047644 -1.677059 36 1 0 -1.756193 -2.607062 -1.386133 37 1 0 -0.393823 -3.444340 -0.632714 38 1 0 -1.026853 1.259207 -1.300688 39 1 0 -2.679463 0.074657 -2.539643 40 1 0 -5.971752 -1.258835 0.891604 41 1 0 -5.066908 -0.258250 -3.176692 42 1 0 -3.653780 1.967937 2.354806 43 1 0 3.073765 -1.158461 3.221042 44 1 0 -3.098797 4.356369 -1.001107 45 1 0 5.085990 -0.768508 2.306840 46 1 0 3.137367 -0.300034 -1.477282 47 1 0 7.227817 -0.154557 1.292069 48 1 0 5.298355 0.314822 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518640 4.240064 6.279779 0.000000 5 N 4.941215 3.369805 6.039984 2.975036 0.000000 6 N 2.557699 5.337498 8.666644 3.075657 4.858873 7 N 5.852264 4.488355 6.283968 2.841158 1.350206 8 N 7.008605 4.511489 5.880371 4.799393 2.183562 9 N 9.328481 12.824444 15.686452 9.475171 11.222694 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344870 2.384911 3.809209 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358495 2.807248 4.993338 15 C 1.743265 4.157606 7.805710 2.977128 4.290743 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251760 9.921526 4.310580 5.664837 19 C 6.520936 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583628 21 C 5.785898 3.399346 5.780874 4.212634 1.338862 22 C 1.710311 5.996473 10.105911 5.029160 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626104 11.066796 5.110366 6.666150 25 C 6.972021 4.996953 6.157709 4.057077 2.083995 26 C 4.692372 8.702033 12.365270 6.453766 7.744214 27 C 4.963142 8.060652 11.000237 4.866818 6.836191 28 C 6.063410 9.975126 13.459813 7.382112 8.796685 29 C 6.277319 9.418899 12.211804 6.037373 8.005868 30 C 6.748412 10.301503 13.394092 7.206642 8.917417 31 C 8.171194 11.689850 14.646606 8.435509 10.172376 32 H 2.788439 2.392065 6.060896 3.296001 4.032905 33 H 3.236825 3.872039 7.397229 2.524694 2.072516 34 H 3.184696 2.297484 6.429555 3.339575 2.055346 35 H 4.386819 4.974420 6.910273 2.510474 5.181425 36 H 4.820697 3.960180 5.425538 3.092616 5.111942 37 H 3.909470 4.667607 7.042271 3.831247 5.900320 38 H 5.131438 4.526933 6.302762 0.971616 2.522106 39 H 6.390512 4.478960 4.486533 2.329452 3.892261 40 H 6.938967 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408161 42 H 5.648169 2.990831 5.848370 4.863905 2.123795 43 H 2.442501 6.799930 11.062957 6.058419 6.586838 44 H 7.925246 5.990231 6.566742 4.655622 3.121582 45 H 4.421344 8.664787 12.603420 6.928508 7.922048 46 H 4.892424 7.452348 10.082111 3.978359 6.234558 47 H 6.760322 10.823913 14.448649 8.405936 9.670286 48 H 7.097916 9.901303 12.328196 6.218971 8.363643 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927278 13.014625 0.000000 10 C 3.206182 2.955332 4.401941 10.344248 0.000000 11 C 2.479799 4.452501 5.824846 10.010199 1.553488 12 C 3.578350 2.420361 3.594055 10.432457 1.543457 13 C 4.636146 3.281026 4.147215 11.760410 1.526419 14 C 2.980718 5.377093 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245548 12.877112 2.557947 17 C 5.434149 3.598444 4.517663 12.113646 2.540579 18 C 1.375804 6.064860 7.816861 6.845027 4.389815 19 C 6.826867 4.960199 4.705577 14.159949 3.846170 20 C 6.768940 4.565543 4.953561 13.457546 3.829731 21 C 6.083414 2.197314 1.321092 12.484074 3.520771 22 C 2.309352 6.452589 7.902832 7.752256 4.739255 23 C 7.345176 5.140467 5.021254 14.397398 4.310279 24 C 2.448508 6.838685 8.751097 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077630 4.057655 26 C 3.734553 7.966548 9.785658 4.820137 6.773425 27 C 2.820570 6.749437 8.844516 4.820504 5.594713 28 C 4.865310 8.866008 10.773635 3.501919 7.877853 29 C 4.202024 7.786001 9.923309 3.501742 6.886298 30 C 5.056063 8.788666 10.840619 2.586256 7.930884 31 C 6.448529 9.942110 12.019670 1.159566 9.250671 32 H 3.318611 4.916887 5.905594 10.905061 2.132820 33 H 3.018096 2.715259 4.196050 9.465007 2.150613 34 H 3.977923 3.295398 3.911182 11.034244 2.194112 35 H 2.727929 5.317472 7.084605 9.207679 2.809729 36 H 4.013359 5.452002 6.765715 10.959803 2.750794 37 H 3.219158 6.383884 7.831070 10.051003 3.485419 38 H 3.790174 2.022802 4.123734 9.716940 1.926986 39 H 5.191714 3.547281 4.890949 11.394998 2.708223 40 H 7.568752 5.763576 5.187661 15.010991 4.704393 41 H 7.498582 5.172763 5.592544 13.845929 4.699424 42 H 6.386913 3.221634 2.148621 13.041241 3.915790 43 H 3.348711 7.281877 8.626985 7.722458 5.747010 44 H 7.239653 2.096558 2.144267 12.325502 4.891234 45 H 4.094918 8.304001 9.957231 5.620078 7.044821 46 H 2.438957 6.065998 8.218863 5.636973 4.839077 47 H 5.828521 9.780623 11.619430 3.483780 8.844223 48 H 4.828578 7.985726 10.188167 3.483552 7.229999 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538434 3.649089 1.392206 3.573107 4.871414 18 C 3.659987 4.400775 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712491 4.803955 2.431744 4.633043 6.126289 21 C 4.793243 2.523255 3.432152 5.994421 5.376886 22 C 3.901945 4.473702 6.137180 4.769695 2.429279 23 C 5.049918 5.066328 2.783876 5.155888 6.497123 24 C 4.919847 5.544372 6.993957 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157109 26 C 6.148110 6.641929 8.275846 6.581945 4.716048 27 C 5.193732 5.855739 7.017958 5.293063 4.109124 28 C 7.334762 7.787344 9.377853 7.640413 5.960101 29 C 6.552105 7.126257 8.283899 6.557430 5.490832 30 C 7.512358 8.003368 9.385777 7.633685 6.287966 31 C 8.884060 9.332896 10.683613 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587650 5.716915 3.413998 5.323696 6.974763 42 H 4.944660 2.859096 3.758298 6.230450 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773571 8.533617 6.910615 4.843366 46 H 4.539868 5.300273 6.186454 4.506423 3.702116 47 H 8.272126 8.666219 10.353244 8.623480 6.853537 48 H 7.012097 7.590860 8.540854 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182202 6.836697 4.138302 4.804051 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231356 9.083568 25 C 4.525767 4.135539 7.347487 5.119591 4.766153 26 C 9.090105 9.062554 2.502867 10.451027 10.430055 27 C 8.091984 7.500416 2.474437 9.379326 8.864635 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407851 8.663121 3.750576 10.676639 10.014333 30 C 10.429534 9.877760 4.258803 11.740453 11.245536 31 C 11.772416 11.092400 5.685472 13.067285 12.448004 32 H 2.762491 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453455 3.631108 5.440121 5.704006 34 H 2.948165 4.200758 4.651273 4.234474 5.202710 35 H 4.557750 3.782407 4.045057 5.572970 4.940525 36 H 3.381212 2.936676 5.318397 4.156159 3.786676 37 H 4.560057 4.568749 4.300786 5.513561 5.517194 38 H 3.949287 2.842457 4.895572 4.994730 4.151019 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353321 4.695451 7.065954 4.017543 5.210532 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393298 4.648491 8.085407 5.858486 5.160685 45 H 9.206250 9.448579 2.733140 10.574167 10.794226 46 H 7.338487 6.552904 2.660272 8.577192 7.901443 47 H 11.206774 11.074434 4.640910 12.568380 12.452181 48 H 9.750487 8.750925 4.615154 10.960847 10.063873 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761444 8.801051 0.000000 24 C 7.896511 2.531827 9.738162 0.000000 25 C 2.087154 7.657219 5.202268 8.122712 0.000000 26 C 8.912049 3.017855 11.033332 1.399103 9.211207 27 C 8.141774 3.764941 9.692272 1.398723 8.032256 28 C 9.995423 4.397585 12.129768 2.417553 10.092150 29 C 9.312784 4.943827 10.918465 2.418304 9.024392 30 C 10.181294 5.202190 12.082168 2.792497 10.010679 31 C 11.436583 6.605410 13.347092 4.219186 11.124025 32 H 4.767348 4.221306 4.829481 5.677520 5.908321 33 H 3.238307 3.781000 6.088314 4.662181 3.880042 34 H 2.642331 4.406376 5.187465 5.937631 4.126722 35 H 6.316113 4.846486 5.701579 4.826160 6.494175 36 H 5.972456 5.788611 4.296656 6.344202 6.424801 37 H 6.863819 4.692740 5.909570 5.329490 7.510080 38 H 3.744417 5.590446 5.040293 5.599658 3.221453 39 H 4.668041 7.182964 3.362981 7.318975 4.213244 40 H 4.590020 8.502953 2.156412 9.959694 5.817718 41 H 5.635126 9.354000 2.137026 9.740810 5.273947 42 H 1.077115 6.822412 4.895922 8.238591 3.143566 43 H 7.510384 1.076282 9.768412 2.937890 8.441066 44 H 3.128030 8.504428 5.727311 8.732718 1.077061 45 H 9.000430 2.719284 11.276689 2.156618 9.517807 46 H 7.565592 4.027281 8.792248 2.139469 7.354139 47 H 10.826319 5.055450 13.115516 3.397027 10.980764 48 H 9.686670 5.882197 11.069712 3.398080 9.185943 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016336 6.812738 6.247539 7.052034 34 H 6.926228 6.456396 8.163931 7.768400 8.540121 35 H 6.178331 4.575628 7.103825 5.757327 6.927431 36 H 7.654053 6.268877 8.694930 7.498397 8.630631 37 H 6.517168 5.458842 7.590533 6.699478 7.673553 38 H 6.893252 5.305113 7.759365 6.383491 7.540668 39 H 8.694851 6.926535 9.576439 7.997217 9.270034 40 H 11.122622 10.213100 12.353225 11.537708 12.547851 41 H 11.112817 9.388830 12.037330 10.458808 11.743697 42 H 9.189165 8.637853 10.351412 9.863943 10.662926 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824016 8.502825 10.603633 9.387298 10.406489 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370307 3.318742 0.000000 34 H 9.910118 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970877 2.478177 4.894821 4.821650 1.768291 38 H 8.713538 4.021779 2.544966 3.482257 3.454438 39 H 10.416544 4.278551 4.487977 4.651808 3.448762 40 H 13.901120 4.516159 6.118425 4.701614 6.455988 41 H 12.881677 5.766111 6.551622 6.204152 5.486878 42 H 11.964191 4.685928 3.630313 2.540547 6.708153 43 H 6.614303 5.154664 4.596280 5.166266 5.904618 44 H 11.432587 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834513 5.858899 6.894065 6.664681 46 H 4.584586 5.546181 4.578764 5.999470 3.685714 47 H 2.667728 8.937564 7.673777 8.976756 8.131346 48 H 2.667347 8.015277 6.767153 8.330958 5.952933 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061801 4.609107 2.381028 0.000000 40 H 4.977624 6.181689 5.966466 4.938707 0.000000 41 H 4.436648 6.201671 4.705754 2.493301 4.286134 42 H 6.206937 6.988944 4.556937 5.337549 4.233912 43 H 6.830301 5.665760 6.565533 8.234422 9.341185 44 H 7.102126 8.264603 3.738330 4.569026 6.585343 45 H 7.989606 6.769742 7.381919 9.192475 11.158718 46 H 5.410879 4.803046 4.450072 5.924906 9.460812 47 H 9.690200 8.521552 8.767022 10.624912 13.251733 48 H 7.718293 7.075634 6.509058 7.981479 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468212 4.156292 9.291954 0.000000 45 H 11.550360 9.158276 2.244300 10.207723 0.000000 46 H 8.378536 8.120853 4.776524 7.797344 4.282076 47 H 13.082081 11.137483 4.688807 11.499828 2.448288 48 H 10.402339 10.322844 6.323705 9.440848 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006599600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608438168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2139 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000668 -0.000003274 -0.000002049 2 9 0.000000406 -0.000003343 -0.000000805 3 9 0.000000120 0.000000024 -0.000000520 4 8 -0.000000244 0.000001391 0.000000599 5 7 -0.000000535 -0.000001736 0.000003042 6 7 0.000000286 0.000000155 -0.000001407 7 7 -0.000000880 -0.000000164 0.000003723 8 7 -0.000000993 -0.000002354 0.000005029 9 7 -0.000000372 0.000004837 0.000000356 10 6 0.000000024 -0.000000309 0.000000058 11 6 0.000000418 -0.000000570 -0.000001851 12 6 -0.000000110 -0.000001927 0.000001344 13 6 0.000000111 -0.000000166 -0.000000138 14 6 0.000000619 0.000000999 -0.000003086 15 6 0.000000474 -0.000001063 -0.000001703 16 6 0.000000172 -0.000001754 -0.000000472 17 6 -0.000000172 0.000001407 0.000000068 18 6 0.000000310 -0.000000692 -0.000001329 19 6 0.000000209 -0.000001702 -0.000000754 20 6 -0.000000150 0.000001494 0.000000060 21 6 -0.000000685 -0.000002790 0.000003722 22 6 0.000000494 -0.000002484 -0.000001618 23 6 0.000000163 -0.000000057 -0.000000396 24 6 0.000000199 0.000000494 -0.000000980 25 6 -0.000000964 -0.000000455 0.000005305 26 6 0.000000277 -0.000000189 -0.000001032 27 6 -0.000000004 0.000002344 -0.000000639 28 6 0.000000076 0.000000943 -0.000000773 29 6 -0.000000053 0.000003441 -0.000000171 30 6 -0.000000069 0.000002774 -0.000000353 31 6 -0.000000494 0.000003811 0.000000188 32 1 0.000000628 -0.000001810 -0.000002358 33 1 -0.000000230 -0.000001620 0.000001638 34 1 0.000000031 -0.000003163 0.000000787 35 1 0.000000413 0.000002200 -0.000002590 36 1 0.000000603 0.000001330 -0.000003180 37 1 0.000000910 0.000000729 -0.000004424 38 1 -0.000000526 0.000001440 0.000001919 39 1 -0.000000257 0.000002620 0.000000474 40 1 0.000000433 -0.000002916 -0.000001007 41 1 -0.000000229 0.000002771 0.000000250 42 1 -0.000000375 -0.000004183 0.000003061 43 1 0.000000589 -0.000003385 -0.000001682 44 1 -0.000001378 0.000000429 0.000006204 45 1 0.000000398 -0.000001601 -0.000001339 46 1 -0.000000074 0.000002854 -0.000000554 47 1 0.000000116 0.000000370 -0.000000708 48 1 -0.000000357 0.000004850 0.000000091 ------------------------------------------------------------------- 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 0.000000214 RMS 0.000000036 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= -6.32D-11 DEPred=-3.02D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00232 0.00346 0.00374 0.00620 Eigenvalues --- 0.00819 0.00995 0.01262 0.01386 0.01608 Eigenvalues --- 0.01714 0.01864 0.01917 0.02112 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02223 0.02229 Eigenvalues --- 0.02235 0.02242 0.02256 0.02263 0.02285 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02460 Eigenvalues --- 0.02523 0.02541 0.02633 0.03242 0.04010 Eigenvalues --- 0.04778 0.04965 0.05164 0.05193 0.05569 Eigenvalues --- 0.05671 0.05748 0.06017 0.06371 0.06419 Eigenvalues --- 0.07522 0.08138 0.08555 0.09361 0.12642 Eigenvalues --- 0.14870 0.15371 0.15573 0.15972 0.15986 Eigenvalues --- 0.15987 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16017 0.16037 0.16068 0.16476 0.17073 Eigenvalues --- 0.17894 0.19502 0.20224 0.21922 0.22187 Eigenvalues --- 0.22628 0.22871 0.23114 0.23941 0.24069 Eigenvalues --- 0.24269 0.24485 0.24716 0.24970 0.25070 Eigenvalues --- 0.25230 0.25805 0.25990 0.27042 0.27897 Eigenvalues --- 0.28374 0.29422 0.29761 0.30117 0.31736 Eigenvalues --- 0.32408 0.33219 0.33943 0.34627 0.34968 Eigenvalues --- 0.34986 0.35041 0.35271 0.35365 0.35868 Eigenvalues --- 0.35932 0.35945 0.35976 0.36026 0.36057 Eigenvalues --- 0.36149 0.36319 0.36461 0.36497 0.36763 Eigenvalues --- 0.37457 0.41436 0.41778 0.42251 0.42936 Eigenvalues --- 0.43489 0.44933 0.45506 0.46267 0.46876 Eigenvalues --- 0.47077 0.47379 0.47968 0.48125 0.48303 Eigenvalues --- 0.48562 0.49675 0.49994 0.51399 0.52405 Eigenvalues --- 0.53496 0.53759 0.55716 0.57379 0.61357 Eigenvalues --- 0.65598 0.66560 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.15799397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01448140D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25151 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 0.00001 0.00001 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00001 0.00001 -0.81261 D7 1.30981 -0.00000 0.00000 0.00001 0.00001 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00001 -0.00001 -1.01143 D11 1.06435 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1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04002 0.00000 0.00000 -0.00001 -0.00001 -3.04003 D49 0.10125 0.00000 0.00000 -0.00001 -0.00001 0.10124 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18375 D51 -1.95815 -0.00000 0.00000 -0.00001 -0.00001 -1.95816 D52 -0.93773 0.00000 0.00000 -0.00001 -0.00001 -0.93773 D53 2.20355 -0.00000 0.00000 -0.00001 -0.00001 2.20354 D54 1.12644 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04235 0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 0.00000 0.00000 -0.00000 -0.00000 1.04738 D60 -3.11335 -0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 -0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02363 D63 1.84480 -0.00000 0.00000 -0.00003 -0.00003 1.84477 D64 -1.29077 -0.00000 0.00000 -0.00002 -0.00002 -1.29079 D65 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0.00000 -0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13460 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.825517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564356 2.599735 2 9 0 -3.557550 -0.955344 1.729916 3 9 0 -6.923242 -0.957189 -1.512716 4 8 0 -0.782809 0.323128 -1.210232 5 7 0 -2.190569 1.985931 0.815632 6 7 0 1.565216 -1.041310 0.233654 7 7 0 -1.982738 2.729280 -0.292202 8 7 0 -3.806423 3.454584 0.811114 9 7 0 8.667126 0.760828 -1.745556 10 6 0 -1.503995 -0.181528 -0.113304 11 6 0 -0.863003 -1.542936 0.272729 12 6 0 -1.380983 0.814005 1.059744 13 6 0 -2.968604 -0.394059 -0.487073 14 6 0 -0.774507 -2.470649 -0.935676 15 6 0 0.493461 -1.360914 0.887007 16 6 0 -3.929609 -0.773173 0.442970 17 6 0 -3.407212 -0.213233 -1.795951 18 6 0 2.658379 -0.932544 1.061908 19 6 0 -5.260543 -0.969120 0.133812 20 6 0 -4.733948 -0.399347 -2.159470 21 6 0 -3.286384 2.421564 1.449638 22 6 0 2.399049 -1.179701 2.382765 23 6 0 -5.637134 -0.774499 -1.182907 24 6 0 3.955795 -0.572924 0.480527 25 6 0 -2.976801 3.597033 -0.247019 26 6 0 5.120944 -0.528446 1.253791 27 6 0 4.037115 -0.265759 -0.881627 28 6 0 6.333027 -0.185085 0.687684 29 6 0 5.244498 0.078222 -1.459435 30 6 0 6.401161 0.120737 -0.675788 31 6 0 7.651194 0.474030 -1.265741 32 1 0 -1.516312 -1.984655 1.025777 33 1 0 -0.338665 1.115816 1.145284 34 1 0 -1.705271 0.376998 1.998962 35 1 0 -0.101527 -2.047605 -1.677084 36 1 0 -1.756188 -2.607040 -1.386159 37 1 0 -0.393808 -3.444318 -0.632756 38 1 0 -1.026856 1.259237 -1.300660 39 1 0 -2.679469 0.074709 -2.539634 40 1 0 -5.971749 -1.258873 0.891588 41 1 0 -5.066913 -0.258196 -3.176687 42 1 0 -3.653815 1.967890 2.354818 43 1 0 3.073759 -1.158439 3.221035 44 1 0 -3.098815 4.356383 -1.001048 45 1 0 5.085956 -0.768304 2.306879 46 1 0 3.137418 -0.300227 -1.477335 47 1 0 7.227790 -0.154386 1.292109 48 1 0 5.298414 0.314598 -2.512236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518624 4.240065 6.279779 0.000000 5 N 4.941188 3.369814 6.039979 2.975034 0.000000 6 N 2.557699 5.337502 8.666649 3.075666 4.858890 7 N 5.852235 4.488368 6.283971 2.841158 1.350206 8 N 7.008581 4.511496 5.880347 4.799385 2.183562 9 N 9.328482 12.824464 15.686471 9.475201 11.222750 10 C 3.786634 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119173 6.344872 2.384911 3.809209 12 C 3.543356 2.883951 6.361707 2.398242 1.445141 13 C 4.970086 2.361555 4.124101 2.411435 2.822540 14 C 3.954072 4.140877 6.358496 2.807248 4.993337 15 C 1.743266 4.157605 7.805713 2.977126 4.290744 16 C 5.210167 1.351978 3.580559 3.719853 3.282650 17 C 6.197008 3.606254 3.605018 2.741942 3.624488 18 C 2.533469 6.251762 9.921529 4.310580 5.664843 19 C 6.520929 2.334078 2.340035 4.850409 4.315315 20 C 7.351545 4.101264 2.349997 4.127290 4.583619 21 C 5.785876 3.399351 5.780851 4.212628 1.338862 22 C 1.710311 5.996468 10.105908 5.029149 5.791522 23 C 7.462311 3.583561 1.340233 4.976947 4.846951 24 C 3.971400 7.626111 11.066802 5.110376 6.666170 25 C 6.971994 4.996966 6.157704 4.057072 2.083995 26 C 4.692371 8.702023 12.365266 6.453750 7.744179 27 C 4.963145 8.060684 11.000262 4.866871 6.836289 28 C 6.063410 9.975122 13.459812 7.382105 8.796668 29 C 6.277321 9.418932 12.211831 6.037426 8.005967 30 C 6.748413 10.301519 13.394106 7.206665 8.917461 31 C 8.171195 11.689868 14.646623 8.435536 10.172427 32 H 2.788439 2.392059 6.060901 3.296001 4.032907 33 H 3.236796 3.872043 7.397226 2.524693 2.072515 34 H 3.184673 2.297489 6.429553 3.339576 2.055346 35 H 4.386829 4.974412 6.910269 2.510473 5.181423 36 H 4.820704 3.960168 5.425539 3.092620 5.111942 37 H 3.909489 4.667599 7.042276 3.831246 5.900321 38 H 5.131413 4.526938 6.302767 0.971616 2.522103 39 H 6.390505 4.478961 4.486533 2.329451 3.892249 40 H 6.938960 2.573573 2.603273 5.817686 4.983156 41 H 8.298895 5.180632 2.589083 4.749572 5.408149 42 H 5.648152 2.990830 5.848338 4.863897 2.123796 43 H 2.442500 6.799923 11.062953 6.058406 6.586819 44 H 7.925218 5.990246 6.566741 4.655619 3.121583 45 H 4.421342 8.664761 12.603405 6.928471 7.921961 46 H 4.892430 7.452398 10.082148 3.978454 6.234714 47 H 6.760319 10.823898 14.448641 8.405916 9.670237 48 H 7.097920 9.901349 12.328234 6.219048 8.363787 6 7 8 9 10 6 N 0.000000 7 N 5.204023 0.000000 8 N 7.028587 2.251488 0.000000 9 N 7.589605 10.927335 13.014696 0.000000 10 C 3.206191 2.955334 4.401935 10.344273 0.000000 11 C 2.479799 4.452503 5.824842 10.010203 1.553488 12 C 3.578367 2.420361 3.594055 10.432499 1.543457 13 C 4.636153 3.281030 4.147202 11.760433 1.526419 14 C 2.980713 5.377094 6.881292 10.012132 2.539394 15 C 1.295252 4.924610 6.456298 8.845393 2.526145 16 C 5.505345 4.074060 4.245543 12.877133 2.557946 17 C 5.434156 3.598441 4.517637 12.113670 2.540579 18 C 1.375804 6.064860 7.816869 6.845028 4.389818 19 C 6.826871 4.960208 4.705567 14.159969 3.846170 20 C 6.768946 4.565540 4.953530 13.457568 3.829731 21 C 6.083432 2.197314 1.321092 12.484139 3.520765 22 C 2.309352 6.452568 7.902820 7.752257 4.739247 23 C 7.345181 5.140470 5.021232 14.397418 4.310279 24 C 2.448509 6.838701 8.751122 5.378753 5.505918 25 C 6.509623 1.320303 1.352112 12.077695 4.057654 26 C 3.734556 7.966503 9.785621 4.820137 6.773413 27 C 2.820569 6.749541 8.844626 4.820505 5.594757 28 C 4.865314 8.865982 10.773619 3.501918 7.877849 29 C 4.202025 7.786108 9.923426 3.501743 6.886341 30 C 5.056066 8.788709 10.840673 2.586255 7.930905 31 C 6.448532 9.942162 12.019734 1.159566 9.250695 32 H 3.318610 4.916890 5.905591 10.905062 2.132821 33 H 3.018116 2.715255 4.196052 9.465055 2.150613 34 H 3.977939 3.295398 3.911183 11.034282 2.194113 35 H 2.727927 5.317470 7.084594 9.207675 2.809727 36 H 4.013356 5.452007 6.765704 10.959798 2.750794 37 H 3.219144 6.383885 7.831063 10.050975 3.485419 38 H 3.790182 2.022801 4.123727 9.716977 1.926987 39 H 5.191722 3.547271 4.890919 11.395023 2.708223 40 H 7.568755 5.763587 5.187658 15.011009 4.704392 41 H 7.498589 5.172756 5.592507 13.845952 4.699423 42 H 6.386933 3.221634 2.148621 13.041306 3.915782 43 H 3.348711 7.281851 8.626970 7.722459 5.747000 44 H 7.239666 2.096558 2.144267 12.325570 4.891234 45 H 4.094924 8.303900 9.957134 5.620076 7.044789 46 H 2.438956 6.066173 8.219035 5.636973 4.839151 47 H 5.828525 9.780562 11.619375 3.483779 8.844207 48 H 4.828577 7.985888 10.188337 3.483553 7.230061 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524402 0.000000 14 C 1.526016 3.890818 3.054101 0.000000 15 C 1.500155 2.876396 3.848221 2.482223 0.000000 16 C 3.166321 3.065133 1.390050 3.838848 4.483989 17 C 3.538439 3.649085 1.392206 3.573113 4.871416 18 C 3.659988 4.400782 5.861079 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850042 5.816302 20 C 4.712495 4.803951 2.431744 4.633049 6.126291 21 C 4.793240 2.523255 3.432138 5.994414 5.376888 22 C 3.901945 4.473689 6.137174 4.769701 2.429278 23 C 5.049920 5.066325 2.783876 5.155888 6.497124 24 C 4.919849 5.544390 6.993965 5.289872 3.574060 25 C 5.581896 3.464031 3.998314 6.491619 6.157108 26 C 6.148113 6.641904 8.275836 6.581965 4.716050 27 C 5.193734 5.855817 7.017993 5.293030 4.109125 28 C 7.334766 7.787333 9.377850 7.640428 5.960103 29 C 6.552108 7.126334 8.283936 6.557400 5.490834 30 C 7.512362 8.003403 9.385795 7.633678 6.287968 31 C 8.884064 9.332935 10.683633 8.931546 7.696394 32 H 1.090417 2.802136 2.632084 2.152617 2.108909 33 H 2.846970 1.088500 3.443965 4.169302 2.625515 34 H 2.715777 1.085481 2.893253 4.193747 3.015163 35 H 2.153209 4.161256 3.517168 1.086993 2.720316 36 H 2.163795 4.222176 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727178 38 H 3.217853 2.427992 2.676882 3.756188 3.736636 39 H 3.718294 3.897197 2.125170 3.560957 4.885732 40 H 5.153927 5.039865 3.415770 5.640799 6.466017 41 H 5.587655 5.716909 3.413998 5.323704 6.974766 42 H 4.944656 2.859097 3.758279 6.230440 5.516820 43 H 4.933401 5.329769 7.130533 5.814576 3.485200 44 H 6.436096 4.443676 4.779940 7.212146 7.011183 45 H 6.334662 6.773504 8.533591 6.910656 4.843370 46 H 4.539870 5.300399 6.186512 4.506360 3.702118 47 H 8.272130 8.666184 10.353231 8.623506 6.853539 48 H 7.012098 7.590968 8.540906 6.864657 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743601 0.000000 19 C 1.380347 2.780322 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410786 4.182177 6.836708 4.138289 4.804024 22 C 6.631741 7.218615 1.368577 7.985705 8.492379 23 C 2.357778 2.379788 8.595330 1.383274 1.382085 24 C 7.888036 7.715284 1.466499 9.231363 9.083576 25 C 4.525774 4.135526 7.347490 5.119596 4.766140 26 C 9.090096 9.062546 2.502867 10.451020 10.430049 27 C 8.092016 7.500450 2.474438 9.379354 8.864664 28 C 10.282384 10.051940 3.768524 11.633243 11.429354 29 C 9.407883 8.663157 3.750577 10.676669 10.014365 30 C 10.429550 9.877778 4.258804 11.740468 11.245553 31 C 11.772435 11.092421 5.685473 13.067302 12.448024 32 H 2.762491 3.830873 4.305378 3.980726 4.797102 33 H 4.117815 4.453450 3.631116 5.440121 5.704001 34 H 2.948166 4.200755 4.651281 4.234475 5.202706 35 H 4.557742 3.782407 4.045061 5.572963 4.940524 36 H 3.381204 2.936686 5.318398 4.156152 3.786684 37 H 4.560054 4.568757 4.300783 5.513560 5.517202 38 H 3.949293 2.842460 4.895568 4.994736 4.151022 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353305 4.695423 7.065969 4.017520 5.210498 43 H 7.544087 8.250246 2.210295 8.889735 9.512432 44 H 5.393307 4.648481 8.085408 5.858495 5.160675 45 H 9.206226 9.448558 2.733142 10.574148 10.794208 46 H 7.338537 6.552959 2.660274 8.577235 7.901489 47 H 11.206761 11.074423 4.640909 12.568369 12.452172 48 H 9.750533 8.750977 4.615154 10.960888 10.063918 21 22 23 24 25 21 C 0.000000 22 C 6.794408 0.000000 23 C 4.761422 8.801048 0.000000 24 C 7.896537 2.531827 9.738168 0.000000 25 C 2.087154 7.657200 5.202264 8.122731 0.000000 26 C 8.912019 3.017852 11.033326 1.399103 9.211161 27 C 8.141875 3.764944 9.692299 1.398723 8.032366 28 C 9.995412 4.397583 12.129767 2.417553 10.092125 29 C 9.312890 4.943830 10.918494 2.418305 9.024508 30 C 10.181345 5.202191 12.082184 2.792498 10.010727 31 C 11.436643 6.605411 13.347110 4.219187 11.124084 32 H 4.767345 4.221305 4.829486 5.677520 5.908323 33 H 3.238311 3.780983 6.088311 4.662202 3.880040 34 H 2.642333 4.406366 5.187464 5.937648 4.126723 35 H 6.316105 4.846495 5.701574 4.826161 6.494169 36 H 5.972445 5.788616 4.296657 6.344201 6.424800 37 H 6.863813 4.692750 5.909574 5.329479 7.510078 38 H 3.744410 5.590426 5.040298 5.599665 3.221449 39 H 4.668015 7.182959 3.362981 7.318984 4.213224 40 H 4.590013 8.502949 2.156413 9.959700 5.817728 41 H 5.635094 9.353997 2.137026 9.740817 5.273928 42 H 1.077115 6.822410 4.895891 8.238620 3.143566 43 H 7.510372 1.076282 9.768407 2.937891 8.441042 44 H 3.128030 8.504406 5.727310 8.732735 1.077061 45 H 9.000345 2.719279 11.276671 2.156618 9.517701 46 H 7.565749 4.027286 8.792291 2.139469 7.354318 47 H 10.826273 5.055446 13.115506 3.397027 10.980699 48 H 9.686822 5.882200 11.069754 3.398080 9.186119 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397776 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118279 8.060079 7.492682 8.367459 33 H 5.702868 5.016430 6.812724 6.247630 7.052074 34 H 6.926206 6.456464 8.163922 7.768467 8.540153 35 H 6.178356 4.575597 7.103844 5.757300 6.927428 36 H 7.654073 6.268851 8.694945 7.498373 8.630628 37 H 6.517197 5.458777 7.590551 6.699416 7.673530 38 H 6.893220 5.305186 7.759346 6.383564 7.540696 39 H 8.694844 6.926572 9.576437 7.997256 9.270053 40 H 11.122615 10.213125 12.353222 11.537735 12.547864 41 H 11.112813 9.388859 12.037331 10.458840 11.743714 42 H 9.189143 8.637949 10.351408 9.864043 10.662978 43 H 2.908248 4.307757 4.241239 5.305491 5.281395 44 H 9.823965 8.502938 10.603602 9.387420 10.406538 45 H 1.080626 3.393994 2.125352 3.863530 3.378826 46 H 3.383121 1.079588 3.861668 2.140872 3.386991 47 H 2.140137 3.862375 1.080219 3.399786 2.152122 48 H 3.863311 2.141629 3.399940 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370352 3.318742 0.000000 34 H 9.910154 2.561289 1.772633 0.000000 35 H 8.162876 3.051399 4.246084 4.686578 0.000000 36 H 9.899814 2.502467 4.719876 4.512884 1.770736 37 H 8.970851 2.478178 4.894822 4.821653 1.768291 38 H 8.713572 4.021779 2.544960 3.482254 3.454437 39 H 10.416567 4.278559 4.487971 4.651805 3.448767 40 H 13.901137 4.516158 6.118426 4.701615 6.455980 41 H 12.881697 5.766120 6.551616 6.204148 5.486880 42 H 11.964251 4.685923 3.630320 2.540549 6.708143 43 H 6.614304 5.154662 4.596261 5.166253 5.904628 44 H 11.432648 6.842594 4.767226 5.174701 7.102945 45 H 4.570279 6.834521 5.858817 6.894005 6.664725 46 H 4.584585 5.546176 4.578915 5.999576 3.685647 47 H 2.667728 8.937568 7.673735 8.976725 8.131376 48 H 2.667348 8.015272 6.767279 8.331051 5.952886 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935395 4.792731 0.000000 39 H 3.061818 4.609120 2.381028 0.000000 40 H 4.977614 6.181685 5.966472 4.938707 0.000000 41 H 4.436661 6.201683 4.705756 2.493301 4.286134 42 H 6.206922 6.988937 4.556931 5.337522 4.233894 43 H 6.830305 5.665772 6.565511 8.234416 9.341179 44 H 7.102128 8.264601 3.738327 4.569007 6.585357 45 H 7.989644 6.769809 7.381852 9.192453 11.158699 46 H 5.410829 4.802933 4.450205 5.924967 9.460852 47 H 9.690226 8.521590 8.766982 10.624901 13.251722 48 H 7.718252 7.075540 6.509171 7.981536 11.877643 41 42 43 44 45 41 H 0.000000 42 H 6.127794 0.000000 43 H 10.392874 7.468904 0.000000 44 H 5.468195 4.156292 9.291928 0.000000 45 H 11.550345 9.158202 2.244287 10.207609 0.000000 46 H 8.378580 8.120997 4.776533 7.797530 4.282077 47 H 13.082073 11.137447 4.688800 11.499756 2.448286 48 H 10.402384 10.322984 6.323711 9.441037 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900786 0.0620316 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002592417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604430829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2384 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3330 2933. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003302 -0.000002084 2 9 0.000000394 -0.000003322 -0.000000926 3 9 0.000000200 0.000000008 -0.000000466 4 8 -0.000000059 0.000001329 0.000000611 5 7 -0.000000586 -0.000002016 0.000002683 6 7 0.000000411 0.000000087 -0.000001457 7 7 -0.000000511 0.000000013 0.000004225 8 7 -0.000000775 -0.000001981 0.000005153 9 7 -0.000000406 0.000004797 0.000000330 10 6 0.000000147 -0.000000225 -0.000000031 11 6 0.000000379 -0.000000599 -0.000001790 12 6 -0.000000214 -0.000001602 0.000001402 13 6 -0.000000081 -0.000000238 -0.000000129 14 6 0.000000596 0.000000883 -0.000003172 15 6 0.000000416 -0.000000929 -0.000001608 16 6 0.000000086 -0.000001813 -0.000000442 17 6 -0.000000128 0.000001371 0.000000125 18 6 0.000000091 -0.000000684 -0.000001396 19 6 0.000000546 -0.000001661 -0.000000532 20 6 -0.000000127 0.000001477 0.000000039 21 6 -0.000000516 -0.000002788 0.000003797 22 6 0.000000671 -0.000002451 -0.000001585 23 6 -0.000000091 -0.000000025 -0.000000636 24 6 0.000000338 0.000000519 -0.000000913 25 6 -0.000001560 -0.000000802 0.000005052 26 6 0.000000236 -0.000000229 -0.000000957 27 6 -0.000000050 0.000002396 -0.000000779 28 6 0.000000085 0.000000826 -0.000000423 29 6 -0.000000399 0.000003438 -0.000000283 30 6 -0.000000157 0.000002724 -0.000000341 31 6 -0.000000150 0.000003970 0.000000110 32 1 0.000000592 -0.000001797 -0.000002386 33 1 -0.000000287 -0.000001615 0.000001727 34 1 0.000000025 -0.000003199 0.000000700 35 1 0.000000430 0.000002217 -0.000002608 36 1 0.000000644 0.000001354 -0.000003155 37 1 0.000000888 0.000000751 -0.000004420 38 1 -0.000000596 0.000001391 0.000001903 39 1 -0.000000283 0.000002602 0.000000512 40 1 0.000000367 -0.000002917 -0.000001018 41 1 -0.000000246 0.000002759 0.000000208 42 1 -0.000000387 -0.000004211 0.000003045 43 1 0.000000642 -0.000003433 -0.000001718 44 1 -0.000001323 0.000000414 0.000006191 45 1 0.000000387 -0.000001616 -0.000001367 46 1 -0.000000041 0.000002882 -0.000000513 47 1 0.000000163 0.000000345 -0.000000715 48 1 -0.000000341 0.000004901 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 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 0.000000244 RMS 0.000000061 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 21 36 DE= 3.50D-11 DEPred=-1.83D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00252 0.00330 0.00360 0.00635 Eigenvalues --- 0.00820 0.00992 0.01287 0.01401 0.01606 Eigenvalues --- 0.01685 0.01864 0.01915 0.02113 0.02122 Eigenvalues --- 0.02180 0.02188 0.02205 0.02224 0.02230 Eigenvalues --- 0.02235 0.02242 0.02256 0.02264 0.02286 Eigenvalues --- 0.02295 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02535 0.02553 0.02645 0.03243 0.04012 Eigenvalues --- 0.04815 0.04973 0.05151 0.05257 0.05563 Eigenvalues --- 0.05669 0.05747 0.06030 0.06369 0.06429 Eigenvalues --- 0.07542 0.08127 0.08574 0.09322 0.12647 Eigenvalues --- 0.14902 0.15406 0.15531 0.15974 0.15986 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16019 0.16047 0.16069 0.16421 0.17098 Eigenvalues --- 0.17904 0.19470 0.20503 0.21908 0.22167 Eigenvalues --- 0.22571 0.22836 0.23181 0.23932 0.24057 Eigenvalues --- 0.24312 0.24472 0.24733 0.24969 0.25075 Eigenvalues --- 0.25227 0.25708 0.25898 0.27033 0.27811 Eigenvalues --- 0.28323 0.29434 0.29699 0.30135 0.31767 Eigenvalues --- 0.32398 0.33162 0.33967 0.34638 0.34972 Eigenvalues --- 0.34987 0.35041 0.35251 0.35355 0.35863 Eigenvalues --- 0.35932 0.35942 0.35976 0.36023 0.36058 Eigenvalues --- 0.36144 0.36314 0.36458 0.36509 0.36733 Eigenvalues --- 0.37368 0.41527 0.41752 0.42243 0.42938 Eigenvalues --- 0.43493 0.45098 0.45488 0.46239 0.46877 Eigenvalues --- 0.47050 0.47363 0.48011 0.48146 0.48233 Eigenvalues --- 0.48618 0.49614 0.50008 0.51068 0.52360 Eigenvalues --- 0.53426 0.53777 0.55748 0.57455 0.61655 Eigenvalues --- 0.65535 0.66816 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.61461970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41572 0.58428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.945061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564377 2.599739 2 9 0 -3.557549 -0.955317 1.729924 3 9 0 -6.923246 -0.957188 -1.512701 4 8 0 -0.782807 0.323107 -1.210244 5 7 0 -2.190554 1.985934 0.815610 6 7 0 1.565212 -1.041312 0.233660 7 7 0 -1.982730 2.729269 -0.292235 8 7 0 -3.806394 3.454603 0.811096 9 7 0 8.667108 0.760875 -1.745547 10 6 0 -1.503992 -0.181535 -0.113310 11 6 0 -0.863007 -1.542943 0.272735 12 6 0 -1.380972 0.814007 1.059729 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774513 -2.470667 -0.935662 15 6 0 0.493458 -1.360922 0.887014 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407213 -0.213255 -1.795954 18 6 0 2.658375 -0.932553 1.061913 19 6 0 -5.260544 -0.969105 0.133824 20 6 0 -4.733950 -0.399367 -2.159468 21 6 0 -3.286356 2.421585 1.449626 22 6 0 2.399049 -1.179721 2.382768 23 6 0 -5.637136 -0.774500 -1.182898 24 6 0 3.955789 -0.572924 0.480532 25 6 0 -2.976787 3.597030 -0.247050 26 6 0 5.120950 -0.528505 1.253782 27 6 0 4.037094 -0.265690 -0.881607 28 6 0 6.333029 -0.185132 0.687677 29 6 0 5.244474 0.078304 -1.459413 30 6 0 6.401149 0.120761 -0.675780 31 6 0 7.651179 0.474067 -1.265732 32 1 0 -1.516318 -1.984653 1.025786 33 1 0 -0.338653 1.115813 1.145265 34 1 0 -1.705261 0.377009 1.998951 35 1 0 -0.101527 -2.047634 -1.677071 36 1 0 -1.756192 -2.607055 -1.386147 37 1 0 -0.393820 -3.444335 -0.632733 38 1 0 -1.026856 1.259214 -1.300684 39 1 0 -2.679470 0.074673 -2.539641 40 1 0 -5.971751 -1.258843 0.891604 41 1 0 -5.066916 -0.258229 -3.176687 42 1 0 -3.653779 1.967925 2.354816 43 1 0 3.073761 -1.158462 3.221037 44 1 0 -3.098803 4.356371 -1.001088 45 1 0 5.085973 -0.768423 2.306858 46 1 0 3.137388 -0.300115 -1.477304 47 1 0 7.227802 -0.154479 1.292091 48 1 0 5.298379 0.314734 -2.512203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941207 3.369807 6.039981 2.975035 0.000000 6 N 2.557699 5.337497 8.666647 3.075661 4.858875 7 N 5.852257 4.488357 6.283964 2.841157 1.350206 8 N 7.008597 4.511492 5.880365 4.799392 2.183562 9 N 9.328481 12.824447 15.686462 9.475182 11.222706 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822541 14 C 3.954065 4.140884 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210171 1.351978 3.580559 3.719853 3.282647 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251757 9.921527 4.310582 5.664835 19 C 6.520931 2.334078 2.340035 4.850409 4.315313 20 C 7.351548 4.101265 2.349997 4.127291 4.583625 21 C 5.785889 3.399350 5.780870 4.212634 1.338862 22 C 1.710311 5.996467 10.105909 5.029159 5.791530 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066799 5.110371 6.666151 25 C 6.972014 4.996956 6.157704 4.057076 2.083995 26 C 4.692372 8.702024 12.365268 6.453760 7.744191 27 C 4.963144 8.060662 11.000250 4.866840 6.836224 28 C 6.063410 9.975119 13.459813 7.382109 8.796668 29 C 6.277320 9.418909 12.211818 6.037395 8.005900 30 C 6.748412 10.301506 13.394100 7.206651 8.917426 31 C 8.171194 11.689853 14.646615 8.435519 10.172386 32 H 2.788438 2.392063 6.060897 3.296001 4.032906 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974420 6.910277 2.510474 5.181425 36 H 4.820699 3.960180 5.425543 3.092615 5.111942 37 H 3.909475 4.667605 7.042275 3.831247 5.900320 38 H 5.131433 4.526934 6.302761 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938961 2.573574 2.603272 5.817686 4.983152 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648160 2.990835 5.848366 4.863904 2.123796 43 H 2.442501 6.799923 11.062954 6.058417 6.586830 44 H 7.925239 5.990234 6.566736 4.655621 3.121582 45 H 4.421343 8.664770 12.603412 6.928493 7.922004 46 H 4.892427 7.452367 10.082130 3.978398 6.234616 47 H 6.760320 10.823901 14.448645 8.405928 9.670255 48 H 7.097918 9.901320 12.328216 6.219002 8.363694 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927293 13.014640 0.000000 10 C 3.206184 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578351 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281025 4.147213 11.760418 1.526419 14 C 2.980718 5.377092 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074051 4.245548 12.877119 2.557947 17 C 5.434153 3.598440 4.517658 12.113658 2.540580 18 C 1.375804 6.064859 7.816859 6.845027 4.389815 19 C 6.826868 4.960198 4.705575 14.159956 3.846170 20 C 6.768944 4.565538 4.953554 13.457558 3.829731 21 C 6.083415 2.197314 1.321092 12.484086 3.520771 22 C 2.309352 6.452584 7.902825 7.752256 4.739253 23 C 7.345178 5.140464 5.021249 14.397408 4.310279 24 C 2.448509 6.838688 8.751099 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077647 4.057655 26 C 3.734554 7.966526 9.785632 4.820137 6.773418 27 C 2.820570 6.749475 8.844553 4.820504 5.594730 28 C 4.865312 8.865992 10.773616 3.501919 7.877849 29 C 4.202025 7.786039 9.923348 3.501742 6.886314 30 C 5.056064 8.788677 10.840629 2.586256 7.930890 31 C 6.448530 9.942124 12.019683 1.159566 9.250678 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018097 2.715259 4.196050 9.465015 2.150614 34 H 3.977924 3.295398 3.911182 11.034249 2.194112 35 H 2.727929 5.317471 7.084604 9.207680 2.809729 36 H 4.013359 5.452001 6.765715 10.959804 2.750794 37 H 3.219156 6.383883 7.831069 10.050999 3.485419 38 H 3.790178 2.022801 4.123733 9.716954 1.926986 39 H 5.191719 3.547275 4.890942 11.395011 2.708223 40 H 7.568753 5.763575 5.187660 15.010997 4.704393 41 H 7.498587 5.172757 5.592535 13.845943 4.699424 42 H 6.386915 3.221634 2.148621 13.041250 3.915790 43 H 3.348711 7.281870 8.626976 7.722457 5.747007 44 H 7.239657 2.096558 2.144267 12.325521 4.891234 45 H 4.094921 8.303956 9.957180 5.620078 7.044806 46 H 2.438957 6.066066 8.218928 5.636972 4.839106 47 H 5.828523 9.780592 11.619394 3.483780 8.844214 48 H 4.828578 7.985786 10.188228 3.483552 7.230023 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838855 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400773 5.861077 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633048 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473695 6.137178 4.769697 2.429278 23 C 5.049920 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544373 6.993960 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641911 8.275841 6.581955 4.716049 27 C 5.193733 5.855764 7.017973 5.293052 4.109125 28 C 7.334764 7.787331 9.377850 7.640422 5.960102 29 C 6.552107 7.126281 8.283914 6.557421 5.490833 30 C 7.512360 8.003374 9.385783 7.633686 6.287967 31 C 8.884062 9.332903 10.683620 8.931555 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560951 4.885731 40 H 5.153929 5.039863 3.415770 5.640807 6.466016 41 H 5.587652 5.716913 3.413998 5.323702 6.974765 42 H 4.944660 2.859096 3.758297 6.230451 5.516815 43 H 4.933402 5.329778 7.130538 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334658 6.773536 8.533605 6.910634 4.843367 46 H 4.539870 5.300319 6.186479 4.506400 3.702118 47 H 8.272128 8.666196 10.353237 8.623494 6.853538 48 H 7.012098 7.590896 8.540876 6.864689 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743601 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410795 4.182198 6.836695 4.138301 4.804046 22 C 6.631742 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715280 1.466499 9.231358 9.083573 25 C 4.525768 4.135534 7.347486 5.119590 4.766147 26 C 9.090098 9.062551 2.502867 10.451022 10.430053 27 C 8.091997 7.500432 2.474438 9.379337 8.864650 28 C 10.282383 10.051942 3.768524 11.633242 11.429356 29 C 9.407863 8.663138 3.750577 10.676652 10.014350 30 C 10.429539 9.877769 4.258803 11.740458 11.245546 31 C 11.772422 11.092411 5.685472 13.067291 12.448015 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631106 5.440120 5.704005 34 H 2.948165 4.200757 4.651270 4.234473 5.202708 35 H 4.557751 3.782411 4.045058 5.572972 4.940529 36 H 3.381213 2.936680 5.318398 4.156161 3.786681 37 H 4.560058 4.568752 4.300787 5.513563 5.517199 38 H 3.949288 2.842456 4.895573 4.994730 4.151018 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353321 4.695447 7.065952 4.017542 5.210528 43 H 7.544089 8.250251 2.210294 8.889735 9.512435 44 H 5.393298 4.648485 8.085407 5.858485 5.160678 45 H 9.206237 9.448570 2.733141 10.574156 10.794219 46 H 7.338508 6.552929 2.660273 8.577211 7.901466 47 H 11.206765 11.074431 4.640910 12.568373 12.452178 48 H 9.750506 8.750950 4.615154 10.960865 10.063896 21 22 23 24 25 21 C 0.000000 22 C 6.794409 0.000000 23 C 4.761440 8.801049 0.000000 24 C 7.896512 2.531827 9.738165 0.000000 25 C 2.087154 7.657213 5.202264 8.122715 0.000000 26 C 8.912025 3.017853 11.033329 1.399103 9.211182 27 C 8.141807 3.764943 9.692285 1.398724 8.032296 28 C 9.995405 4.397584 12.129768 2.417553 10.092132 29 C 9.312817 4.943828 10.918479 2.418304 9.024433 30 C 10.181302 5.202190 12.082176 2.792498 10.010691 31 C 11.436593 6.605410 13.347101 4.219186 11.124040 32 H 4.767348 4.221305 4.829482 5.677521 5.908321 33 H 3.238307 3.780993 6.088313 4.662182 3.880042 34 H 2.642331 4.406369 5.187464 5.937631 4.126722 35 H 6.316113 4.846488 5.701582 4.826162 6.494174 36 H 5.972456 5.788613 4.296661 6.344203 6.424800 37 H 6.863819 4.692744 5.909574 5.329490 7.510079 38 H 3.744416 5.590443 5.040292 5.599662 3.221452 39 H 4.668036 7.182964 3.362981 7.318981 4.213237 40 H 4.590020 8.502948 2.156412 9.959695 5.817718 41 H 5.635119 9.354000 2.137026 9.740816 5.273939 42 H 1.077114 6.822404 4.895919 8.238592 3.143566 43 H 7.510375 1.076282 9.768409 2.937890 8.441058 44 H 3.128030 8.504422 5.727306 8.732722 1.077061 45 H 9.000383 2.719281 11.276680 2.156618 9.517758 46 H 7.565650 4.027283 8.792269 2.139469 7.354209 47 H 10.826285 5.055448 13.115511 3.397027 10.980729 48 H 9.686723 5.882198 11.069733 3.398080 9.186008 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118282 8.060078 7.492685 8.367460 33 H 5.702878 5.016365 6.812723 6.247566 7.052040 34 H 6.926210 6.456417 8.163918 7.768419 8.540125 35 H 6.178343 4.575617 7.103835 5.757319 6.927432 36 H 7.654063 6.268869 8.694939 7.498390 8.630633 37 H 6.517185 5.458821 7.590547 6.699459 7.673551 38 H 6.893240 5.305144 7.759358 6.383521 7.540679 39 H 8.694851 6.926554 9.576441 7.997237 9.270045 40 H 11.122616 10.213110 12.353221 11.537719 12.547855 41 H 11.112818 9.388846 12.037333 10.458826 11.743708 42 H 9.189141 8.637882 10.351394 9.863972 10.662932 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823991 8.502867 10.603615 9.387343 10.406503 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370314 3.318743 0.000000 34 H 9.910123 2.561288 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713551 4.021779 2.544966 3.482256 3.454438 39 H 10.416557 4.278553 4.487975 4.651807 3.448768 40 H 13.901125 4.516158 6.118425 4.701613 6.455990 41 H 12.881690 5.766113 6.551620 6.204150 5.486884 42 H 11.964199 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596273 5.166258 5.904621 44 H 11.432604 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834516 5.858857 6.894032 6.664700 46 H 4.584586 5.546180 4.578818 5.999508 3.685689 47 H 2.667728 8.937566 7.673750 8.976733 8.131360 48 H 2.667348 8.015276 6.767195 8.330988 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061806 4.609112 2.381025 0.000000 40 H 4.977626 6.181690 5.966466 4.938707 0.000000 41 H 4.436654 6.201677 4.705752 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337545 4.233912 43 H 6.830302 5.665764 6.565530 8.234422 9.341179 44 H 7.102125 8.264602 3.738329 4.569018 6.585343 45 H 7.989623 6.769774 7.381893 9.192468 11.158706 46 H 5.410860 4.803005 4.450127 5.924935 9.460830 47 H 9.690214 8.521574 8.767006 10.624910 13.251725 48 H 7.718279 7.075603 6.509103 7.981507 11.877621 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392878 7.468898 0.000000 44 H 5.468203 4.156292 9.291947 0.000000 45 H 11.550355 9.158230 2.244293 10.207673 0.000000 46 H 8.378559 8.120905 4.776528 7.797418 4.282076 47 H 13.082080 11.137450 4.688803 11.499792 2.448287 48 H 10.402363 10.322890 6.323708 9.440920 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005837062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607675594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000662 -0.000003253 -0.000002060 2 9 0.000000380 -0.000003329 -0.000000881 3 9 -0.000000014 -0.000000009 -0.000000569 4 8 -0.000000261 0.000001433 0.000000659 5 7 -0.000000642 -0.000001573 0.000002891 6 7 0.000000225 0.000000105 -0.000001412 7 7 -0.000000909 -0.000000468 0.000004361 8 7 -0.000001239 -0.000002061 0.000005126 9 7 -0.000000380 0.000004816 0.000000367 10 6 -0.000000153 -0.000000303 0.000000085 11 6 0.000000432 -0.000000599 -0.000001850 12 6 -0.000000262 -0.000001627 0.000001344 13 6 -0.000000138 -0.000000298 -0.000000185 14 6 0.000000589 0.000001031 -0.000003089 15 6 0.000000386 -0.000001048 -0.000001723 16 6 0.000000475 -0.000001646 -0.000000791 17 6 0.000000075 0.000001387 0.000000479 18 6 0.000000423 -0.000000640 -0.000001324 19 6 0.000000336 -0.000001725 -0.000000558 20 6 -0.000000031 0.000001540 -0.000000087 21 6 -0.000000105 -0.000003222 0.000003551 22 6 0.000000509 -0.000002479 -0.000001620 23 6 0.000000058 -0.000000075 -0.000000331 24 6 0.000000169 0.000000499 -0.000001004 25 6 -0.000000926 -0.000000446 0.000004995 26 6 0.000000264 -0.000000173 -0.000001033 27 6 -0.000000036 0.000002315 -0.000000577 28 6 0.000000100 0.000000939 -0.000000756 29 6 -0.000000115 0.000003439 -0.000000202 30 6 -0.000000078 0.000002744 -0.000000261 31 6 -0.000000383 0.000003864 0.000000120 32 1 0.000000679 -0.000001805 -0.000002402 33 1 -0.000000294 -0.000001657 0.000001656 34 1 0.000000083 -0.000003125 0.000000722 35 1 0.000000402 0.000002185 -0.000002581 36 1 0.000000631 0.000001333 -0.000003178 37 1 0.000000916 0.000000709 -0.000004430 38 1 -0.000000455 0.000001390 0.000001860 39 1 -0.000000321 0.000002598 0.000000465 40 1 0.000000388 -0.000002927 -0.000001017 41 1 -0.000000271 0.000002768 0.000000200 42 1 -0.000000426 -0.000004161 0.000003065 43 1 0.000000605 -0.000003413 -0.000001684 44 1 -0.000001411 0.000000496 0.000006182 45 1 0.000000390 -0.000001598 -0.000001324 46 1 -0.000000086 0.000002849 -0.000000557 47 1 0.000000108 0.000000372 -0.000000720 48 1 -0.000000347 0.000004847 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 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 0.000000347 RMS 0.000000060 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= -3.91D-11 DEPred=-2.95D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00217 0.00356 0.00385 0.00629 Eigenvalues --- 0.00813 0.00997 0.01287 0.01389 0.01607 Eigenvalues --- 0.01719 0.01865 0.01921 0.02112 0.02122 Eigenvalues --- 0.02180 0.02188 0.02205 0.02224 0.02231 Eigenvalues --- 0.02235 0.02243 0.02257 0.02264 0.02286 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02480 Eigenvalues --- 0.02535 0.02551 0.02646 0.03231 0.04021 Eigenvalues --- 0.04821 0.04981 0.05163 0.05317 0.05592 Eigenvalues --- 0.05673 0.05749 0.06034 0.06354 0.06435 Eigenvalues --- 0.07539 0.08156 0.08597 0.09359 0.12651 Eigenvalues --- 0.14955 0.15271 0.15579 0.15976 0.15978 Eigenvalues --- 0.15989 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16037 0.16073 0.16471 0.17094 Eigenvalues --- 0.17972 0.19538 0.20593 0.21902 0.22196 Eigenvalues --- 0.22627 0.22865 0.23122 0.23958 0.24073 Eigenvalues --- 0.24285 0.24502 0.24735 0.24980 0.25073 Eigenvalues --- 0.25227 0.25799 0.26025 0.27092 0.27858 Eigenvalues --- 0.28433 0.29430 0.29786 0.30084 0.31959 Eigenvalues --- 0.32578 0.33239 0.34000 0.34649 0.34971 Eigenvalues --- 0.34993 0.35048 0.35266 0.35378 0.35875 Eigenvalues --- 0.35934 0.35946 0.35983 0.36025 0.36063 Eigenvalues --- 0.36154 0.36328 0.36468 0.36499 0.36772 Eigenvalues --- 0.37746 0.41384 0.41793 0.42280 0.42955 Eigenvalues --- 0.43527 0.45063 0.45628 0.46300 0.46702 Eigenvalues --- 0.47057 0.47403 0.47909 0.48106 0.48338 Eigenvalues --- 0.48679 0.49865 0.50033 0.51106 0.52485 Eigenvalues --- 0.53552 0.53849 0.55769 0.57351 0.61655 Eigenvalues --- 0.65684 0.66467 1.28692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.73613692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55067 0.44933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 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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 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D103 0.00229 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000018 0.000004 NO Predicted change in Energy=-1.297296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564368 2.599737 2 9 0 -3.557549 -0.955329 1.729920 3 9 0 -6.923244 -0.957192 -1.512708 4 8 0 -0.782808 0.323118 -1.210239 5 7 0 -2.190562 1.985934 0.815620 6 7 0 1.565214 -1.041309 0.233657 7 7 0 -1.982736 2.729275 -0.292220 8 7 0 -3.806406 3.454598 0.811108 9 7 0 8.667118 0.760852 -1.745551 10 6 0 -1.503994 -0.181531 -0.113308 11 6 0 -0.863005 -1.542938 0.272732 12 6 0 -1.380978 0.814007 1.059736 13 6 0 -2.968605 -0.394062 -0.487074 14 6 0 -0.774510 -2.470658 -0.935668 15 6 0 0.493459 -1.360917 0.887010 16 6 0 -3.929609 -0.773167 0.442973 17 6 0 -3.407213 -0.213246 -1.795953 18 6 0 2.658377 -0.932549 1.061910 19 6 0 -5.260544 -0.969113 0.133818 20 6 0 -4.733950 -0.399360 -2.159470 21 6 0 -3.286368 2.421578 1.449634 22 6 0 2.399050 -1.179714 2.382766 23 6 0 -5.637135 -0.774502 -1.182903 24 6 0 3.955792 -0.572924 0.480530 25 6 0 -2.976795 3.597032 -0.247035 26 6 0 5.120947 -0.528478 1.253786 27 6 0 4.037104 -0.265722 -0.881617 28 6 0 6.333028 -0.185110 0.687681 29 6 0 5.244486 0.078266 -1.459423 30 6 0 6.401155 0.120750 -0.675784 31 6 0 7.651187 0.474049 -1.265735 32 1 0 -1.516315 -1.984652 1.025781 33 1 0 -0.338660 1.115815 1.145274 34 1 0 -1.705267 0.377005 1.998955 35 1 0 -0.101527 -2.047620 -1.677077 36 1 0 -1.756190 -2.607047 -1.386154 37 1 0 -0.393814 -3.444326 -0.632744 38 1 0 -1.026859 1.259225 -1.300675 39 1 0 -2.679470 0.074689 -2.539638 40 1 0 -5.971750 -1.258858 0.891597 41 1 0 -5.066915 -0.258218 -3.176688 42 1 0 -3.653793 1.967913 2.354820 43 1 0 3.073761 -1.158455 3.221035 44 1 0 -3.098811 4.356377 -1.001069 45 1 0 5.085965 -0.768367 2.306868 46 1 0 3.137402 -0.300167 -1.477319 47 1 0 7.227796 -0.154436 1.292100 48 1 0 5.298396 0.314671 -2.512218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724076 4.673601 0.000000 4 O 4.518632 4.240065 6.279780 0.000000 5 N 4.941200 3.369811 6.039982 2.975035 0.000000 6 N 2.557699 5.337499 8.666648 3.075663 4.858882 7 N 5.852249 4.488362 6.283968 2.841158 1.350206 8 N 7.008591 4.511496 5.880365 4.799391 2.183562 9 N 9.328481 12.824455 15.686468 9.475192 11.222728 10 C 3.786641 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344871 2.384911 3.809209 12 C 3.543368 2.883949 6.361708 2.398242 1.445140 13 C 4.970090 2.361554 4.124102 2.411435 2.822542 14 C 3.954067 4.140880 6.358497 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977127 4.290743 16 C 5.210169 1.351978 3.580559 3.719853 3.282649 17 C 6.197011 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251759 9.921528 4.310582 5.664840 19 C 6.520930 2.334078 2.340035 4.850409 4.315315 20 C 7.351547 4.101264 2.349997 4.127291 4.583624 21 C 5.785884 3.399353 5.780868 4.212633 1.338861 22 C 1.710311 5.996468 10.105909 5.029156 5.791529 23 C 7.462312 3.583561 1.340232 4.976948 4.846954 24 C 3.971400 7.626107 11.066801 5.110374 6.666161 25 C 6.972006 4.996961 6.157706 4.057075 2.083995 26 C 4.692371 8.702023 12.365267 6.453756 7.744187 27 C 4.963145 8.060672 11.000256 4.866855 6.836256 28 C 6.063409 9.975120 13.459813 7.382108 8.796670 29 C 6.277320 9.418920 12.211825 6.037410 8.005933 30 C 6.748413 10.301512 13.394104 7.206659 8.917444 31 C 8.171194 11.689860 14.646620 8.435528 10.172407 32 H 2.788439 2.392061 6.060898 3.296001 4.032906 33 H 3.236809 3.872040 7.397228 2.524694 2.072516 34 H 3.184682 2.297486 6.429553 3.339575 2.055346 35 H 4.386824 4.974416 6.910273 2.510473 5.181424 36 H 4.820701 3.960175 5.425540 3.092617 5.111942 37 H 3.909480 4.667602 7.042274 3.831246 5.900320 38 H 5.131426 4.526936 6.302763 0.971616 2.522105 39 H 6.390508 4.478960 4.486533 2.329452 3.892254 40 H 6.938961 2.573573 2.603272 5.817686 4.983154 41 H 8.298897 5.180632 2.589083 4.749573 5.408155 42 H 5.648157 2.990837 5.848361 4.863903 2.123795 43 H 2.442501 6.799924 11.062954 6.058414 6.586829 44 H 7.925231 5.990239 6.566741 4.655621 3.121583 45 H 4.421342 8.664765 12.603409 6.928483 7.921985 46 H 4.892429 7.452382 10.082140 3.978425 6.234664 47 H 6.760320 10.823899 14.448644 8.405923 9.670248 48 H 7.097919 9.901334 12.328226 6.219025 8.363739 6 7 8 9 10 6 N 0.000000 7 N 5.204017 0.000000 8 N 7.028579 2.251488 0.000000 9 N 7.589604 10.927316 13.014667 0.000000 10 C 3.206188 2.955333 4.401940 10.344265 0.000000 11 C 2.479799 4.452502 5.824845 10.010202 1.553488 12 C 3.578359 2.420360 3.594055 10.432482 1.543457 13 C 4.636150 3.281027 4.147212 11.760426 1.526419 14 C 2.980715 5.377093 6.881299 10.012137 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505342 4.074055 4.245550 12.877126 2.557947 17 C 5.434155 3.598441 4.517654 12.113665 2.540579 18 C 1.375804 6.064861 7.816865 6.845028 4.389817 19 C 6.826869 4.960202 4.705577 14.159963 3.846170 20 C 6.768945 4.565540 4.953550 13.457564 3.829731 21 C 6.083423 2.197314 1.321092 12.484111 3.520770 22 C 2.309352 6.452580 7.902824 7.752256 4.739251 23 C 7.345179 5.140467 5.021248 14.397414 4.310279 24 C 2.448509 6.838696 8.751110 5.378753 5.505915 25 C 6.509618 1.320303 1.352112 12.077672 4.057655 26 C 3.734555 7.966517 9.785627 4.820137 6.773416 27 C 2.820570 6.749508 8.844588 4.820504 5.594744 28 C 4.865313 8.865990 10.773617 3.501919 7.877850 29 C 4.202025 7.786074 9.923385 3.501742 6.886328 30 C 5.056065 8.788695 10.840650 2.586256 7.930898 31 C 6.448531 9.942145 12.019708 1.159566 9.250687 32 H 3.318611 4.916888 5.905594 10.905062 2.132821 33 H 3.018106 2.715258 4.196050 9.465035 2.150614 34 H 3.977931 3.295398 3.911182 11.034266 2.194112 35 H 2.727927 5.317471 7.084602 9.207677 2.809729 36 H 4.013358 5.452003 6.765713 10.959801 2.750794 37 H 3.219151 6.383884 7.831069 10.050988 3.485419 38 H 3.790181 2.022802 4.123732 9.716968 1.926986 39 H 5.191721 3.547274 4.890937 11.395019 2.708223 40 H 7.568753 5.763581 5.187664 15.011003 4.704392 41 H 7.498588 5.172758 5.592530 13.845949 4.699424 42 H 6.386923 3.221634 2.148621 13.041276 3.915788 43 H 3.348711 7.281866 8.626976 7.722457 5.747005 44 H 7.239662 2.096558 2.144267 12.325548 4.891234 45 H 4.094922 8.303932 9.957158 5.620077 7.044799 46 H 2.438956 6.066118 8.218980 5.636972 4.839128 47 H 5.828524 9.780581 11.619385 3.483780 8.844211 48 H 4.828578 7.985837 10.188280 3.483553 7.230042 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838851 4.483989 17 C 3.538437 3.649087 1.392205 3.573111 4.871415 18 C 3.659987 4.400778 5.861078 4.259203 2.213811 19 C 4.436994 4.368967 2.443190 4.850045 5.816301 20 C 4.712493 4.803953 2.431744 4.633047 6.126291 21 C 4.793243 2.523255 3.432148 5.994420 5.376886 22 C 3.901945 4.473695 6.137177 4.769698 2.429279 23 C 5.049919 5.066326 2.783876 5.155889 6.497123 24 C 4.919849 5.544382 6.993963 5.289874 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148112 6.641909 8.275839 6.581959 4.716050 27 C 5.193734 5.855790 7.017983 5.293042 4.109126 28 C 7.334765 7.787333 9.377851 7.640424 5.960102 29 C 6.552108 7.126307 8.283925 6.557411 5.490834 30 C 7.512361 8.003389 9.385789 7.633682 6.287967 31 C 8.884063 9.332919 10.683628 8.931551 7.696394 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893252 4.193746 3.015160 35 H 2.153209 4.161256 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718292 3.897200 2.125170 3.560952 4.885731 40 H 5.153927 5.039864 3.415770 5.640803 6.466016 41 H 5.587653 5.716912 3.413998 5.323702 6.974765 42 H 4.944660 2.859096 3.758294 6.230449 5.516817 43 H 4.933401 5.329778 7.130537 5.814572 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334659 6.773522 8.533599 6.910644 4.843368 46 H 4.539870 5.300358 6.186495 4.506381 3.702118 47 H 8.272129 8.666191 10.353235 8.623499 6.853538 48 H 7.012099 7.590931 8.540891 6.864674 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743601 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410795 4.182193 6.836701 4.138301 4.804042 22 C 6.631742 7.218618 1.368577 7.985705 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888033 7.715283 1.466499 9.231361 9.083575 25 C 4.525771 4.135532 7.347490 5.119594 4.766146 26 C 9.090097 9.062550 2.502867 10.451021 10.430052 27 C 8.092006 7.500442 2.474438 9.379345 8.864658 28 C 10.282384 10.051942 3.768524 11.633243 11.429356 29 C 9.407873 8.663148 3.750577 10.676660 10.014359 30 C 10.429545 9.877774 4.258803 11.740463 11.245550 31 C 11.772428 11.092417 5.685473 13.067297 12.448020 32 H 2.762490 3.830869 4.305378 3.980724 4.797098 33 H 4.117815 4.453453 3.631112 5.440121 5.704004 34 H 2.948165 4.200755 4.651277 4.234473 5.202707 35 H 4.557747 3.782410 4.045059 5.572968 4.940527 36 H 3.381209 2.936681 5.318398 4.156157 3.786681 37 H 4.560055 4.568753 4.300785 5.513560 5.517199 38 H 3.949289 2.842457 4.895573 4.994732 4.151019 39 H 3.343303 1.079622 6.517537 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353320 4.695442 7.065959 4.017539 5.210522 43 H 7.544089 8.250250 2.210294 8.889736 9.512435 44 H 5.393302 4.648485 8.085409 5.858490 5.160680 45 H 9.206232 9.448565 2.733141 10.574151 10.794214 46 H 7.338522 6.552944 2.660273 8.577223 7.901478 47 H 11.206763 11.074428 4.640909 12.568371 12.452176 48 H 9.750520 8.750964 4.615154 10.960877 10.063908 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761438 8.801049 0.000000 24 C 7.896524 2.531826 9.738167 0.000000 25 C 2.087154 7.657210 5.202266 8.122724 0.000000 26 C 8.912022 3.017852 11.033328 1.399103 9.211174 27 C 8.141839 3.764944 9.692293 1.398723 8.032331 28 C 9.995408 4.397583 12.129768 2.417553 10.092131 29 C 9.312851 4.943829 10.918487 2.418305 9.024471 30 C 10.181322 5.202190 12.082181 2.792498 10.010710 31 C 11.436617 6.605410 13.347106 4.219186 11.124063 32 H 4.767348 4.221305 4.829483 5.677520 5.908322 33 H 3.238307 3.780991 6.088313 4.662193 3.880041 34 H 2.642331 4.406370 5.187463 5.937640 4.126722 35 H 6.316111 4.846490 5.701579 4.826161 6.494173 36 H 5.972454 5.788614 4.296658 6.344202 6.424800 37 H 6.863818 4.692745 5.909573 5.329484 7.510079 38 H 3.744415 5.590439 5.040295 5.599667 3.221451 39 H 4.668031 7.182963 3.362981 7.318984 4.213233 40 H 4.590022 8.502948 2.156413 9.959697 5.817724 41 H 5.635114 9.354000 2.137026 9.740817 5.273937 42 H 1.077114 6.822407 4.895914 8.238604 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441055 44 H 3.128030 8.504418 5.727310 8.732730 1.077061 45 H 9.000364 2.719279 11.276676 2.156618 9.517733 46 H 7.565697 4.027285 8.792280 2.139469 7.354262 47 H 10.826279 5.055447 13.115509 3.397027 10.980717 48 H 9.686770 5.882199 11.069744 3.398080 9.186063 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702875 5.016397 6.812725 6.247598 7.052057 34 H 6.926209 6.456440 8.163921 7.768442 8.540139 35 H 6.178348 4.575607 7.103838 5.757310 6.927430 36 H 7.654067 6.268860 8.694942 7.498382 8.630630 37 H 6.517190 5.458800 7.590548 6.699439 7.673541 38 H 6.893234 5.305166 7.759355 6.383544 7.540690 39 H 8.694849 6.926564 9.576441 7.997247 9.270051 40 H 11.122615 10.213117 12.353221 11.537727 12.547859 41 H 11.112816 9.388853 12.037333 10.458834 11.743712 42 H 9.189141 8.637913 10.351399 9.864005 10.662952 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823981 8.502903 10.603612 9.387382 10.406523 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370333 3.318742 0.000000 34 H 9.910139 2.561288 1.772633 0.000000 35 H 8.162878 3.051399 4.246083 4.686577 0.000000 36 H 9.899817 2.502468 4.719875 4.512884 1.770736 37 H 8.970863 2.478177 4.894822 4.821651 1.768291 38 H 8.713564 4.021779 2.544965 3.482256 3.454438 39 H 10.416563 4.278555 4.487975 4.651806 3.448768 40 H 13.901131 4.516157 6.118425 4.701613 6.455985 41 H 12.881695 5.766115 6.551620 6.204149 5.486882 42 H 11.964222 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596271 5.166259 5.904623 44 H 11.432628 6.842593 4.767229 5.174700 7.102949 45 H 4.570280 6.834518 5.858839 6.894020 6.664711 46 H 4.584586 5.546178 4.578865 5.999541 3.685669 47 H 2.667728 8.937567 7.673745 8.976731 8.131367 48 H 2.667348 8.015274 6.767236 8.331019 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061810 4.609114 2.381026 0.000000 40 H 4.977621 6.181686 5.966469 4.938707 0.000000 41 H 4.436656 6.201678 4.705753 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337539 4.233911 43 H 6.830303 5.665766 6.565525 8.234421 9.341180 44 H 7.102126 8.264602 3.738329 4.569015 6.585350 45 H 7.989632 6.769790 7.381877 9.192462 11.158702 46 H 5.410845 4.802972 4.450166 5.924951 9.460841 47 H 9.690219 8.521581 8.766998 10.624907 13.251723 48 H 7.718266 7.075574 6.509138 7.981522 11.877632 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392877 7.468902 0.000000 44 H 5.468202 4.156292 9.291943 0.000000 45 H 11.550351 9.158214 2.244289 10.207645 0.000000 46 H 8.378570 8.120949 4.776530 7.797473 4.282077 47 H 13.082078 11.137447 4.688801 11.499778 2.448287 48 H 10.402375 10.322934 6.323709 9.440978 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900780 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002022726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3603861283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2280 2027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2264 2031. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 -0.000003301 -0.000002019 2 9 0.000000409 -0.000003338 -0.000000778 3 9 0.000000204 0.000000024 -0.000000493 4 8 -0.000000220 0.000001345 0.000000602 5 7 -0.000000408 -0.000001777 0.000002907 6 7 0.000000346 0.000000163 -0.000001389 7 7 -0.000000928 -0.000000166 0.000003687 8 7 -0.000000978 -0.000002320 0.000004864 9 7 -0.000000391 0.000004830 0.000000360 10 6 0.000000132 -0.000000269 -0.000000012 11 6 0.000000456 -0.000000613 -0.000001823 12 6 -0.000000151 -0.000001866 0.000001340 13 6 0.000000149 -0.000000159 -0.000000131 14 6 0.000000615 0.000001000 -0.000003100 15 6 0.000000468 -0.000001039 -0.000001701 16 6 0.000000101 -0.000001780 -0.000000387 17 6 -0.000000245 0.000001409 -0.000000031 18 6 0.000000275 -0.000000725 -0.000001369 19 6 0.000000225 -0.000001692 -0.000000744 20 6 -0.000000131 0.000001484 0.000000082 21 6 -0.000000753 -0.000002668 0.000003804 22 6 0.000000530 -0.000002431 -0.000001664 23 6 0.000000082 -0.000000044 -0.000000484 24 6 0.000000187 0.000000497 -0.000000974 25 6 -0.000000997 -0.000000447 0.000005461 26 6 0.000000261 -0.000000212 -0.000001028 27 6 -0.000000025 0.000002354 -0.000000608 28 6 0.000000085 0.000000887 -0.000000674 29 6 -0.000000192 0.000003465 -0.000000220 30 6 -0.000000124 0.000002743 -0.000000277 31 6 -0.000000302 0.000003877 0.000000107 32 1 0.000000611 -0.000001817 -0.000002367 33 1 -0.000000228 -0.000001626 0.000001643 34 1 0.000000022 -0.000003193 0.000000825 35 1 0.000000421 0.000002210 -0.000002590 36 1 0.000000579 0.000001334 -0.000003188 37 1 0.000000907 0.000000729 -0.000004413 38 1 -0.000000540 0.000001440 0.000001932 39 1 -0.000000249 0.000002607 0.000000472 40 1 0.000000423 -0.000002911 -0.000001011 41 1 -0.000000217 0.000002757 0.000000267 42 1 -0.000000388 -0.000004225 0.000003114 43 1 0.000000590 -0.000003404 -0.000001692 44 1 -0.000001362 0.000000378 0.000006233 45 1 0.000000398 -0.000001626 -0.000001358 46 1 -0.000000076 0.000002881 -0.000000536 47 1 0.000000133 0.000000342 -0.000000728 48 1 -0.000000343 0.000004890 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 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 0.000000212 RMS 0.000000040 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= 5.28D-11 DEPred=-1.30D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00242 0.00345 0.00359 0.00636 Eigenvalues --- 0.00809 0.00996 0.01277 0.01399 0.01607 Eigenvalues --- 0.01708 0.01865 0.01924 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02229 Eigenvalues --- 0.02235 0.02242 0.02257 0.02265 0.02285 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02478 Eigenvalues --- 0.02534 0.02557 0.02632 0.03237 0.03987 Eigenvalues --- 0.04846 0.04964 0.05137 0.05211 0.05568 Eigenvalues --- 0.05669 0.05746 0.06028 0.06362 0.06427 Eigenvalues --- 0.07509 0.08146 0.08630 0.09338 0.12615 Eigenvalues --- 0.14774 0.15318 0.15566 0.15968 0.15983 Eigenvalues --- 0.15986 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16021 0.16037 0.16069 0.16511 0.17090 Eigenvalues --- 0.17870 0.19506 0.20454 0.21874 0.22180 Eigenvalues --- 0.22523 0.22857 0.23137 0.23922 0.24076 Eigenvalues --- 0.24267 0.24463 0.24732 0.24971 0.25071 Eigenvalues --- 0.25243 0.25817 0.26070 0.26930 0.27752 Eigenvalues --- 0.28387 0.29430 0.29617 0.30044 0.31663 Eigenvalues --- 0.32587 0.33207 0.34001 0.34636 0.34970 Eigenvalues --- 0.34991 0.35040 0.35267 0.35363 0.35863 Eigenvalues --- 0.35933 0.35947 0.35976 0.36026 0.36063 Eigenvalues --- 0.36153 0.36313 0.36453 0.36498 0.36798 Eigenvalues --- 0.37678 0.41382 0.41758 0.42247 0.42944 Eigenvalues --- 0.43508 0.44971 0.45373 0.46288 0.46853 Eigenvalues --- 0.47099 0.47415 0.47951 0.48131 0.48346 Eigenvalues --- 0.48624 0.49844 0.49993 0.51270 0.52384 Eigenvalues --- 0.53545 0.53864 0.55748 0.57332 0.61159 Eigenvalues --- 0.65663 0.66350 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.88919926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49276 0.50724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 -0.00000 0.00000 -0.00000 1.89113 A25 1.95425 0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07564 0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 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2.07362 -0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A77 2.09298 -0.00000 -0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 -0.00000 0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D5 -2.88958 -0.00000 -0.00000 0.00000 -0.00000 -2.88958 D6 -0.81262 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 0.000008 0.000004 NO Predicted change in Energy=-6.874734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564370 2.599739 2 9 0 -3.557550 -0.955324 1.729921 3 9 0 -6.923243 -0.957192 -1.512708 4 8 0 -0.782807 0.323114 -1.210240 5 7 0 -2.190560 1.985934 0.815616 6 7 0 1.565213 -1.041310 0.233659 7 7 0 -1.982733 2.729273 -0.292225 8 7 0 -3.806403 3.454599 0.811101 9 7 0 8.667113 0.760860 -1.745552 10 6 0 -1.503993 -0.181532 -0.113308 11 6 0 -0.863005 -1.542939 0.272735 12 6 0 -1.380977 0.814008 1.059734 13 6 0 -2.968604 -0.394063 -0.487074 14 6 0 -0.774511 -2.470661 -0.935664 15 6 0 0.493459 -1.360918 0.887013 16 6 0 -3.929609 -0.773165 0.442974 17 6 0 -3.407212 -0.213250 -1.795953 18 6 0 2.658377 -0.932550 1.061911 19 6 0 -5.260544 -0.969111 0.133819 20 6 0 -4.733948 -0.399364 -2.159470 21 6 0 -3.286365 2.421581 1.449630 22 6 0 2.399050 -1.179715 2.382768 23 6 0 -5.637135 -0.774502 -1.182903 24 6 0 3.955791 -0.572924 0.480530 25 6 0 -2.976792 3.597032 -0.247040 26 6 0 5.120949 -0.528492 1.253784 27 6 0 4.037099 -0.265707 -0.881613 28 6 0 6.333030 -0.185122 0.687678 29 6 0 5.244481 0.078283 -1.459419 30 6 0 6.401153 0.120753 -0.675784 31 6 0 7.651183 0.474055 -1.265736 32 1 0 -1.516316 -1.984652 1.025785 33 1 0 -0.338658 1.115815 1.145272 34 1 0 -1.705266 0.377007 1.998955 35 1 0 -0.101527 -2.047625 -1.677073 36 1 0 -1.756191 -2.607050 -1.386149 37 1 0 -0.393816 -3.444329 -0.632737 38 1 0 -1.026857 1.259221 -1.300677 39 1 0 -2.679468 0.074683 -2.539639 40 1 0 -5.971751 -1.258853 0.891598 41 1 0 -5.066913 -0.258223 -3.176689 42 1 0 -3.653791 1.967916 2.354817 43 1 0 3.073762 -1.158455 3.221037 44 1 0 -3.098807 4.356376 -1.001076 45 1 0 5.085970 -0.768395 2.306863 46 1 0 3.137395 -0.300142 -1.477312 47 1 0 7.227800 -0.154459 1.292094 48 1 0 5.298388 0.314700 -2.512212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518633 4.240065 6.279779 0.000000 5 N 4.941203 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337499 8.666647 3.075662 4.858880 7 N 5.852252 4.488360 6.283967 2.841158 1.350206 8 N 7.008594 4.511494 5.880364 4.799391 2.183562 9 N 9.328481 12.824453 15.686464 9.475187 11.222721 10 C 3.786643 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543370 2.883948 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411435 2.822542 14 C 3.954066 4.140881 6.358497 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977127 4.290743 16 C 5.210171 1.351978 3.580559 3.719853 3.282649 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251760 9.921528 4.310581 5.664839 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101264 2.349997 4.127291 4.583624 21 C 5.785887 3.399351 5.780868 4.212633 1.338861 22 C 1.710311 5.996469 10.105909 5.029156 5.791530 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626107 11.066800 5.110372 6.666159 25 C 6.972009 4.996959 6.157707 4.057076 2.083995 26 C 4.692371 8.702025 12.365268 6.453757 7.744191 27 C 4.963144 8.060669 11.000252 4.866847 6.836243 28 C 6.063410 9.975121 13.459813 7.382108 8.796672 29 C 6.277320 9.418916 12.211820 6.037402 8.005920 30 C 6.748413 10.301510 13.394101 7.206655 8.917438 31 C 8.171194 11.689858 14.646616 8.435523 10.172400 32 H 2.788439 2.392062 6.060898 3.296001 4.032906 33 H 3.236813 3.872040 7.397228 2.524694 2.072516 34 H 3.184685 2.297486 6.429553 3.339575 2.055346 35 H 4.386823 4.974417 6.910273 2.510473 5.181424 36 H 4.820700 3.960176 5.425540 3.092617 5.111942 37 H 3.909478 4.667603 7.042274 3.831247 5.900320 38 H 5.131428 4.526935 6.302763 0.971616 2.522105 39 H 6.390509 4.478960 4.486533 2.329451 3.892255 40 H 6.938962 2.573573 2.603272 5.817686 4.983154 41 H 8.298897 5.180632 2.589083 4.749572 5.408156 42 H 5.648159 2.990834 5.848361 4.863903 2.123796 43 H 2.442501 6.799925 11.062955 6.058414 6.586829 44 H 7.925234 5.990238 6.566741 4.655622 3.121582 45 H 4.421343 8.664770 12.603411 6.928488 7.921997 46 H 4.892428 7.452375 10.082134 3.978412 6.234643 47 H 6.760320 10.823902 14.448645 8.405925 9.670255 48 H 7.097918 9.901328 12.328219 6.219014 8.363720 6 7 8 9 10 6 N 0.000000 7 N 5.204016 0.000000 8 N 7.028577 2.251488 0.000000 9 N 7.589603 10.927307 13.014658 0.000000 10 C 3.206187 2.955333 4.401939 10.344261 0.000000 11 C 2.479799 4.452502 5.824845 10.010201 1.553488 12 C 3.578357 2.420360 3.594055 10.432476 1.543457 13 C 4.636150 3.281027 4.147211 11.760422 1.526419 14 C 2.980716 5.377093 6.881298 10.012138 2.539395 15 C 1.295252 4.924611 6.456298 8.845392 2.526145 16 C 5.505342 4.074054 4.245548 12.877123 2.557947 17 C 5.434153 3.598441 4.517654 12.113660 2.540579 18 C 1.375804 6.064861 7.816864 6.845028 4.389817 19 C 6.826869 4.960201 4.705575 14.159960 3.846170 20 C 6.768944 4.565540 4.953550 13.457559 3.829731 21 C 6.083421 2.197314 1.321092 12.484103 3.520770 22 C 2.309352 6.452581 7.902825 7.752256 4.739252 23 C 7.345178 5.140467 5.021247 14.397410 4.310279 24 C 2.448509 6.838694 8.751107 5.378752 5.505913 25 C 6.509616 1.320303 1.352112 12.077662 4.057655 26 C 3.734555 7.966523 9.785633 4.820137 6.773418 27 C 2.820570 6.749494 8.844574 4.820504 5.594737 28 C 4.865312 8.865992 10.773621 3.501919 7.877850 29 C 4.202025 7.786059 9.923370 3.501742 6.886321 30 C 5.056065 8.788688 10.840643 2.586255 7.930895 31 C 6.448531 9.942137 12.019700 1.159566 9.250683 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018104 2.715258 4.196050 9.465029 2.150614 34 H 3.977930 3.295398 3.911182 11.034261 2.194112 35 H 2.727928 5.317471 7.084602 9.207678 2.809729 36 H 4.013358 5.452003 6.765713 10.959801 2.750794 37 H 3.219152 6.383884 7.831068 10.050991 3.485419 38 H 3.790180 2.022802 4.123732 9.716961 1.926986 39 H 5.191719 3.547275 4.890938 11.395013 2.708223 40 H 7.568753 5.763579 5.187662 15.011000 4.704393 41 H 7.498586 5.172758 5.592531 13.845944 4.699424 42 H 6.386921 3.221634 2.148621 13.041269 3.915788 43 H 3.348711 7.281867 8.626977 7.722457 5.747006 44 H 7.239660 2.096558 2.144267 12.325537 4.891235 45 H 4.094922 8.303945 9.957172 5.620077 7.044803 46 H 2.438957 6.066094 8.218957 5.636972 4.839118 47 H 5.828523 9.780588 11.619393 3.483780 8.844213 48 H 4.828578 7.985814 10.188258 3.483552 7.230033 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483989 17 C 3.538436 3.649087 1.392205 3.573111 4.871415 18 C 3.659987 4.400778 5.861078 4.259203 2.213811 19 C 4.436994 4.368967 2.443190 4.850045 5.816301 20 C 4.712493 4.803953 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432148 5.994420 5.376886 22 C 3.901945 4.473695 6.137178 4.769698 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919849 5.544380 6.993962 5.289874 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148112 6.641913 8.275840 6.581957 4.716049 27 C 5.193734 5.855780 7.017978 5.293046 4.109125 28 C 7.334764 7.787334 9.377851 7.640422 5.960102 29 C 6.552107 7.126297 8.283920 6.557415 5.490833 30 C 7.512360 8.003384 9.385786 7.633683 6.287967 31 C 8.884062 9.332914 10.683624 8.931552 7.696393 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893252 4.193746 3.015160 35 H 2.153209 4.161255 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718291 3.897200 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640804 6.466017 41 H 5.587652 5.716912 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758294 6.230448 5.516817 43 H 4.933401 5.329778 7.130538 5.814572 3.485201 44 H 6.436096 4.443676 4.779940 7.212148 7.011184 45 H 6.334659 6.773531 8.533602 6.910638 4.843368 46 H 4.539870 5.300341 6.186487 4.506389 3.702118 47 H 8.272128 8.666196 10.353236 8.623495 6.853538 48 H 7.012098 7.590917 8.540883 6.864680 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743601 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182194 6.836701 4.138300 4.804043 22 C 6.631743 7.218618 1.368577 7.985706 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888032 7.715281 1.466499 9.231360 9.083573 25 C 4.525771 4.135534 7.347489 5.119594 4.766148 26 C 9.090099 9.062550 2.502867 10.451022 10.430052 27 C 8.092001 7.500436 2.474438 9.379341 8.864652 28 C 10.282384 10.051941 3.768524 11.633243 11.429355 29 C 9.407868 8.663142 3.750577 10.676656 10.014353 30 C 10.429542 9.877771 4.258803 11.740461 11.245547 31 C 11.772425 11.092413 5.685472 13.067294 12.448016 32 H 2.762490 3.830869 4.305378 3.980724 4.797097 33 H 4.117815 4.453453 3.631111 5.440120 5.704004 34 H 2.948165 4.200756 4.651276 4.234473 5.202707 35 H 4.557747 3.782409 4.045058 5.572968 4.940526 36 H 3.381209 2.936680 5.318398 4.156157 3.786680 37 H 4.560056 4.568753 4.300785 5.513561 5.517198 38 H 3.949289 2.842457 4.895573 4.994732 4.151019 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353319 4.695442 7.065958 4.017538 5.210522 43 H 7.544090 8.250250 2.210294 8.889737 9.512435 44 H 5.393302 4.648486 8.085408 5.858490 5.160681 45 H 9.206235 9.448567 2.733141 10.574155 10.794216 46 H 7.338515 6.552936 2.660273 8.577216 7.901470 47 H 11.206765 11.074429 4.640909 12.568373 12.452177 48 H 9.750513 8.750956 4.615154 10.960871 10.063900 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761438 8.801049 0.000000 24 C 7.896521 2.531827 9.738166 0.000000 25 C 2.087154 7.657211 5.202266 8.122721 0.000000 26 C 8.912027 3.017853 11.033328 1.399103 9.211180 27 C 8.141826 3.764943 9.692288 1.398723 8.032316 28 C 9.995410 4.397584 12.129768 2.417553 10.092133 29 C 9.312838 4.943828 10.918482 2.418304 9.024454 30 C 10.181316 5.202190 12.082178 2.792498 10.010703 31 C 11.436609 6.605410 13.347103 4.219186 11.124054 32 H 4.767347 4.221305 4.829483 5.677520 5.908322 33 H 3.238307 3.780992 6.088313 4.662190 3.880041 34 H 2.642331 4.406371 5.187464 5.937638 4.126722 35 H 6.316111 4.846490 5.701578 4.826161 6.494174 36 H 5.972454 5.788613 4.296658 6.344202 6.424801 37 H 6.863818 4.692744 5.909573 5.329486 7.510080 38 H 3.744415 5.590439 5.040294 5.599664 3.221452 39 H 4.668032 7.182963 3.362981 7.318981 4.213236 40 H 4.590020 8.502949 2.156413 9.959697 5.817723 41 H 5.635115 9.354000 2.137026 9.740815 5.273940 42 H 1.077115 6.822408 4.895914 8.238602 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441055 44 H 3.128030 8.504419 5.727310 8.732727 1.077061 45 H 9.000377 2.719280 11.276678 2.156618 9.517746 46 H 7.565676 4.027284 8.792273 2.139469 7.354238 47 H 10.826286 5.055447 13.115510 3.397027 10.980725 48 H 9.686750 5.882199 11.069737 3.398080 9.186038 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702879 5.016385 6.812727 6.247586 7.052052 34 H 6.926213 6.456431 8.163923 7.768434 8.540135 35 H 6.178345 4.575611 7.103836 5.757313 6.927430 36 H 7.654065 6.268864 8.694940 7.498385 8.630630 37 H 6.517186 5.458809 7.590545 6.699447 7.673543 38 H 6.893237 5.305155 7.759356 6.383533 7.540685 39 H 8.694849 6.926557 9.576439 7.997240 9.270046 40 H 11.122617 10.213114 12.353222 11.537723 12.547858 41 H 11.112816 9.388848 12.037332 10.458828 11.743708 42 H 9.189145 8.637901 10.351401 9.863992 10.662947 43 H 2.908250 4.307755 4.241239 5.305489 5.281393 44 H 9.823987 8.502887 10.603614 9.387364 10.406515 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370327 3.318742 0.000000 34 H 9.910134 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899817 2.502468 4.719875 4.512884 1.770736 37 H 8.970866 2.478177 4.894822 4.821651 1.768291 38 H 8.713558 4.021779 2.544966 3.482256 3.454438 39 H 10.416558 4.278555 4.487975 4.651806 3.448766 40 H 13.901129 4.516158 6.118425 4.701613 6.455986 41 H 12.881690 5.766115 6.551620 6.204150 5.486881 42 H 11.964216 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596272 5.166259 5.904622 44 H 11.432618 6.842593 4.767229 5.174700 7.102949 45 H 4.570280 6.834517 5.858850 6.894029 6.664705 46 H 4.584586 5.546179 4.578845 5.999527 3.685678 47 H 2.667728 8.937567 7.673750 8.976735 8.131363 48 H 2.667348 8.015275 6.767220 8.331007 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061809 4.609113 2.381026 0.000000 40 H 4.977621 6.181687 5.966468 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206934 6.988943 4.556936 5.337540 4.233909 43 H 6.830303 5.665765 6.565526 8.234420 9.341181 44 H 7.102127 8.264603 3.738329 4.569018 6.585349 45 H 7.989627 6.769781 7.381885 9.192464 11.158705 46 H 5.410852 4.802986 4.450147 5.924942 9.460835 47 H 9.690215 8.521576 8.767002 10.624907 13.251725 48 H 7.718272 7.075586 6.509121 7.981513 11.877626 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392877 7.468902 0.000000 44 H 5.468204 4.156292 9.291943 0.000000 45 H 11.550352 9.158227 2.244291 10.207659 0.000000 46 H 8.378563 8.120930 4.776529 7.797447 4.282076 47 H 13.082078 11.137454 4.688802 11.499786 2.448287 48 H 10.402367 10.322916 6.323708 9.440951 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4003489858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3605328402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003213 -0.000001998 2 9 0.000000412 -0.000003340 -0.000000804 3 9 0.000000168 0.000000016 -0.000000507 4 8 -0.000000215 0.000001373 0.000000622 5 7 -0.000000472 -0.000001774 0.000002935 6 7 0.000000344 0.000000155 -0.000001382 7 7 -0.000000738 -0.000000022 0.000003916 8 7 -0.000000741 -0.000002066 0.000005134 9 7 -0.000000447 0.000004807 0.000000391 10 6 0.000000076 -0.000000285 -0.000000001 11 6 0.000000445 -0.000000626 -0.000001838 12 6 -0.000000156 -0.000001851 0.000001340 13 6 0.000000099 -0.000000186 -0.000000117 14 6 0.000000602 0.000001003 -0.000003097 15 6 0.000000466 -0.000001074 -0.000001722 16 6 0.000000148 -0.000001765 -0.000000459 17 6 -0.000000197 0.000001408 0.000000040 18 6 0.000000294 -0.000000628 -0.000001358 19 6 0.000000248 -0.000001697 -0.000000725 20 6 -0.000000128 0.000001492 0.000000060 21 6 -0.000000813 -0.000002861 0.000003645 22 6 0.000000551 -0.000002521 -0.000001688 23 6 0.000000086 -0.000000048 -0.000000442 24 6 0.000000181 0.000000500 -0.000000972 25 6 -0.000001291 -0.000000724 0.000005136 26 6 0.000000198 -0.000000207 -0.000001034 27 6 -0.000000047 0.000002324 -0.000000557 28 6 0.000000068 0.000000877 -0.000000557 29 6 -0.000000294 0.000003439 -0.000000289 30 6 -0.000000189 0.000002720 -0.000000247 31 6 -0.000000059 0.000003951 -0.000000016 32 1 0.000000618 -0.000001810 -0.000002371 33 1 -0.000000231 -0.000001625 0.000001645 34 1 0.000000027 -0.000003182 0.000000813 35 1 0.000000421 0.000002206 -0.000002591 36 1 0.000000588 0.000001333 -0.000003188 37 1 0.000000908 0.000000729 -0.000004416 38 1 -0.000000519 0.000001435 0.000001916 39 1 -0.000000263 0.000002606 0.000000471 40 1 0.000000420 -0.000002915 -0.000001015 41 1 -0.000000225 0.000002762 0.000000254 42 1 -0.000000384 -0.000004213 0.000003089 43 1 0.000000589 -0.000003417 -0.000001691 44 1 -0.000001354 0.000000410 0.000006232 45 1 0.000000403 -0.000001603 -0.000001357 46 1 -0.000000059 0.000002864 -0.000000544 47 1 0.000000154 0.000000368 -0.000000719 48 1 -0.000000326 0.000004872 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 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 0.000000199 RMS 0.000000028 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -3.46D-11 DEPred=-6.87D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00226 0.00354 0.00359 0.00621 Eigenvalues --- 0.00818 0.00996 0.01284 0.01393 0.01607 Eigenvalues --- 0.01712 0.01865 0.01920 0.02112 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02242 0.02257 0.02264 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02482 Eigenvalues --- 0.02534 0.02561 0.02626 0.03239 0.04020 Eigenvalues --- 0.04843 0.04979 0.05153 0.05275 0.05579 Eigenvalues --- 0.05672 0.05748 0.06030 0.06401 0.06437 Eigenvalues --- 0.07528 0.08149 0.08598 0.09363 0.12607 Eigenvalues --- 0.14897 0.15352 0.15571 0.15971 0.15980 Eigenvalues --- 0.15988 0.16001 0.16001 0.16004 0.16010 Eigenvalues --- 0.16019 0.16038 0.16073 0.16505 0.17099 Eigenvalues --- 0.17954 0.19486 0.20609 0.21926 0.22193 Eigenvalues --- 0.22629 0.22871 0.23137 0.23954 0.24081 Eigenvalues --- 0.24248 0.24512 0.24728 0.24974 0.25073 Eigenvalues --- 0.25245 0.25819 0.26079 0.27059 0.27902 Eigenvalues --- 0.28465 0.29450 0.29827 0.30142 0.31874 Eigenvalues --- 0.32626 0.33196 0.34050 0.34628 0.34971 Eigenvalues --- 0.34991 0.35037 0.35290 0.35369 0.35861 Eigenvalues --- 0.35934 0.35947 0.35982 0.36026 0.36061 Eigenvalues --- 0.36151 0.36311 0.36457 0.36502 0.36796 Eigenvalues --- 0.37576 0.41300 0.41791 0.42248 0.42945 Eigenvalues --- 0.43506 0.45009 0.45560 0.46304 0.46901 Eigenvalues --- 0.47118 0.47407 0.47986 0.48137 0.48331 Eigenvalues --- 0.48580 0.49747 0.50035 0.51411 0.52465 Eigenvalues --- 0.53537 0.53839 0.55808 0.57429 0.61499 Eigenvalues --- 0.65674 0.66468 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.98317740D-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: 0.88214 0.11786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -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 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.202785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564376 2.599737 2 9 0 -3.557549 -0.955321 1.729923 3 9 0 -6.923246 -0.957189 -1.512703 4 8 0 -0.782808 0.323111 -1.210243 5 7 0 -2.190556 1.985934 0.815614 6 7 0 1.565212 -1.041312 0.233658 7 7 0 -1.982731 2.729271 -0.292228 8 7 0 -3.806397 3.454601 0.811102 9 7 0 8.667112 0.760868 -1.745548 10 6 0 -1.503993 -0.181534 -0.113310 11 6 0 -0.863006 -1.542942 0.272733 12 6 0 -1.380974 0.814007 1.059731 13 6 0 -2.968604 -0.394063 -0.487074 14 6 0 -0.774512 -2.470663 -0.935666 15 6 0 0.493458 -1.360921 0.887011 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407214 -0.213251 -1.795953 18 6 0 2.658376 -0.932552 1.061911 19 6 0 -5.260544 -0.969107 0.133822 20 6 0 -4.733951 -0.399364 -2.159468 21 6 0 -3.286359 2.421583 1.449631 22 6 0 2.399049 -1.179720 2.382767 23 6 0 -5.637136 -0.774500 -1.182899 24 6 0 3.955790 -0.572924 0.480531 25 6 0 -2.976789 3.597031 -0.247043 26 6 0 5.120947 -0.528489 1.253785 27 6 0 4.037099 -0.265707 -0.881612 28 6 0 6.333028 -0.185118 0.687680 29 6 0 5.244480 0.078284 -1.459418 30 6 0 6.401151 0.120757 -0.675781 31 6 0 7.651182 0.474061 -1.265732 32 1 0 -1.516317 -1.984653 1.025783 33 1 0 -0.338655 1.115813 1.145268 34 1 0 -1.705262 0.377007 1.998953 35 1 0 -0.101527 -2.047628 -1.677075 36 1 0 -1.756192 -2.607051 -1.386152 37 1 0 -0.393819 -3.444332 -0.632739 38 1 0 -1.026857 1.259218 -1.300680 39 1 0 -2.679470 0.074680 -2.539640 40 1 0 -5.971750 -1.258848 0.891602 41 1 0 -5.066916 -0.258224 -3.176687 42 1 0 -3.653783 1.967920 2.354819 43 1 0 3.073761 -1.158462 3.221036 44 1 0 -3.098806 4.356374 -1.001079 45 1 0 5.085967 -0.768392 2.306864 46 1 0 3.137395 -0.300144 -1.477312 47 1 0 7.227798 -0.154453 1.292097 48 1 0 5.298388 0.314701 -2.512211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724076 4.673601 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941204 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666647 3.075662 4.858877 7 N 5.852254 4.488359 6.283966 2.841157 1.350206 8 N 7.008594 4.511494 5.880367 4.799392 2.183562 9 N 9.328481 12.824450 15.686465 9.475186 11.222713 10 C 3.786643 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543371 2.883948 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411435 2.822542 14 C 3.954066 4.140883 6.358499 2.807247 4.993338 15 C 1.743265 4.157603 7.805711 2.977128 4.290742 16 C 5.210170 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251757 9.921528 4.310582 5.664836 19 C 6.520930 2.334078 2.340035 4.850409 4.315314 20 C 7.351547 4.101265 2.349997 4.127291 4.583624 21 C 5.785887 3.399351 5.780870 4.212634 1.338862 22 C 1.710311 5.996467 10.105908 5.029158 5.791529 23 C 7.462312 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066800 5.110372 6.666154 25 C 6.972011 4.996957 6.157705 4.057075 2.083995 26 C 4.692371 8.702022 12.365267 6.453757 7.744185 27 C 4.963144 8.060667 11.000253 4.866847 6.836238 28 C 6.063409 9.975118 13.459813 7.382108 8.796665 29 C 6.277320 9.418914 12.211822 6.037402 8.005914 30 C 6.748413 10.301507 13.394102 7.206654 8.917432 31 C 8.171194 11.689855 14.646618 8.435523 10.172393 32 H 2.788438 2.392062 6.060897 3.296001 4.032906 33 H 3.236815 3.872040 7.397228 2.524694 2.072516 34 H 3.184685 2.297485 6.429553 3.339575 2.055346 35 H 4.386822 4.974419 6.910276 2.510473 5.181424 36 H 4.820699 3.960179 5.425542 3.092615 5.111942 37 H 3.909477 4.667604 7.042275 3.831246 5.900320 38 H 5.131431 4.526935 6.302762 0.971616 2.522105 39 H 6.390509 4.478961 4.486533 2.329452 3.892256 40 H 6.938960 2.573574 2.603272 5.817686 4.983153 41 H 8.298897 5.180632 2.589083 4.749572 5.408156 42 H 5.648158 2.990836 5.848366 4.863904 2.123796 43 H 2.442501 6.799923 11.062953 6.058417 6.586829 44 H 7.925236 5.990235 6.566738 4.655621 3.121582 45 H 4.421342 8.664766 12.603410 6.928488 7.921991 46 H 4.892428 7.452374 10.082135 3.978412 6.234639 47 H 6.760320 10.823898 14.448644 8.405925 9.670247 48 H 7.097918 9.901326 12.328221 6.219013 8.363714 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589604 10.927301 13.014648 0.000000 10 C 3.206185 2.955332 4.401941 10.344259 0.000000 11 C 2.479799 4.452501 5.824846 10.010202 1.553488 12 C 3.578354 2.420361 3.594055 10.432470 1.543457 13 C 4.636149 3.281025 4.147213 11.760421 1.526419 14 C 2.980717 5.377092 6.881300 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245549 12.877122 2.557947 17 C 5.434154 3.598441 4.517657 12.113661 2.540580 18 C 1.375804 6.064859 7.816860 6.845028 4.389816 19 C 6.826868 4.960199 4.705577 14.159959 3.846170 20 C 6.768944 4.565539 4.953554 13.457561 3.829731 21 C 6.083418 2.197314 1.321092 12.484094 3.520771 22 C 2.309352 6.452582 7.902824 7.752256 4.739252 23 C 7.345179 5.140465 5.021250 14.397411 4.310279 24 C 2.448509 6.838691 8.751102 5.378753 5.505912 25 C 6.509614 1.320303 1.352112 12.077656 4.057655 26 C 3.734555 7.966518 9.785625 4.820137 6.773416 27 C 2.820570 6.749490 8.844569 4.820504 5.594736 28 C 4.865312 8.865987 10.773612 3.501919 7.877848 29 C 4.202025 7.786054 9.923364 3.501742 6.886320 30 C 5.056065 8.788683 10.840635 2.586256 7.930893 31 C 6.448531 9.942131 12.019691 1.159566 9.250681 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018100 2.715259 4.196050 9.465022 2.150614 34 H 3.977926 3.295398 3.911182 11.034255 2.194112 35 H 2.727928 5.317470 7.084604 9.207680 2.809729 36 H 4.013359 5.452002 6.765715 10.959804 2.750794 37 H 3.219154 6.383883 7.831069 10.050996 3.485419 38 H 3.790179 2.022801 4.123733 9.716959 1.926986 39 H 5.191720 3.547275 4.890942 11.395015 2.708223 40 H 7.568753 5.763577 5.187663 15.010999 4.704393 41 H 7.498587 5.172758 5.592535 13.845946 4.699424 42 H 6.386917 3.221634 2.148621 13.041259 3.915790 43 H 3.348711 7.281869 8.626975 7.722458 5.747006 44 H 7.239658 2.096558 2.144267 12.325531 4.891234 45 H 4.094922 8.303941 9.957164 5.620078 7.044801 46 H 2.438956 6.066092 8.218953 5.636973 4.839117 47 H 5.828523 9.780583 11.619384 3.483780 8.844211 48 H 4.828578 7.985810 10.188252 3.483553 7.230032 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400774 5.861077 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803953 2.431744 4.633048 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473694 6.137177 4.769698 2.429278 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919849 5.544375 6.993961 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148112 6.641907 8.275839 6.581958 4.716049 27 C 5.193734 5.855775 7.017978 5.293047 4.109125 28 C 7.334764 7.787329 9.377850 7.640424 5.960102 29 C 6.552107 7.126292 8.283919 6.557417 5.490833 30 C 7.512360 8.003379 9.385786 7.633685 6.287967 31 C 8.884063 9.332908 10.683623 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560951 4.885731 40 H 5.153928 5.039864 3.415770 5.640806 6.466016 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944661 2.859096 3.758297 6.230451 5.516816 43 H 4.933401 5.329778 7.130537 5.814572 3.485200 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334659 6.773526 8.533601 6.910640 4.843368 46 H 4.539869 5.300337 6.186487 4.506390 3.702118 47 H 8.272128 8.666190 10.353235 8.623498 6.853538 48 H 7.012098 7.590912 8.540883 6.864682 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410795 4.182197 6.836696 4.138301 4.804046 22 C 6.631741 7.218618 1.368577 7.985704 8.492381 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888031 7.715281 1.466499 9.231359 9.083574 25 C 4.525769 4.135533 7.347487 5.119591 4.766147 26 C 9.090096 9.062550 2.502867 10.451021 10.430052 27 C 8.092001 7.500437 2.474438 9.379341 8.864654 28 C 10.282382 10.051941 3.768524 11.633241 11.429355 29 C 9.407868 8.663143 3.750577 10.676656 10.014354 30 C 10.429541 9.877771 4.258803 11.740460 11.245548 31 C 11.772424 11.092414 5.685473 13.067293 12.448018 32 H 2.762490 3.830868 4.305378 3.980724 4.797096 33 H 4.117815 4.453453 3.631107 5.440120 5.704004 34 H 2.948165 4.200756 4.651272 4.234473 5.202708 35 H 4.557750 3.782411 4.045059 5.572971 4.940529 36 H 3.381212 2.936680 5.318398 4.156160 3.786681 37 H 4.560057 4.568752 4.300787 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151019 39 H 3.343304 1.079622 6.517537 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353321 4.695446 7.065953 4.017542 5.210527 43 H 7.544088 8.250251 2.210294 8.889735 9.512435 44 H 5.393299 4.648485 8.085407 5.858487 5.160679 45 H 9.206233 9.448567 2.733141 10.574152 10.794216 46 H 7.338515 6.552937 2.660273 8.577217 7.901473 47 H 11.206763 11.074429 4.640910 12.568371 12.452177 48 H 9.750513 8.750957 4.615154 10.960871 10.063902 21 22 23 24 25 21 C 0.000000 22 C 6.794409 0.000000 23 C 4.761440 8.801048 0.000000 24 C 7.896515 2.531826 9.738166 0.000000 25 C 2.087154 7.657211 5.202264 8.122718 0.000000 26 C 8.912019 3.017852 11.033328 1.399103 9.211175 27 C 8.141821 3.764943 9.692289 1.398723 8.032312 28 C 9.995402 4.397583 12.129768 2.417553 10.092128 29 C 9.312831 4.943828 10.918483 2.418304 9.024450 30 C 10.181308 5.202190 12.082178 2.792498 10.010697 31 C 11.436601 6.605410 13.347103 4.219186 11.124048 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780992 6.088313 4.662184 3.880042 34 H 2.642331 4.406368 5.187464 5.937633 4.126722 35 H 6.316113 4.846489 5.701581 4.826162 6.494174 36 H 5.972456 5.788613 4.296660 6.344203 6.424800 37 H 6.863819 4.692745 5.909573 5.329489 7.510079 38 H 3.744416 5.590442 5.040293 5.599664 3.221452 39 H 4.668035 7.182964 3.362981 7.318983 4.213236 40 H 4.590021 8.502947 2.156412 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740816 5.273939 42 H 1.077115 6.822404 4.895918 8.238595 3.143566 43 H 7.510375 1.076282 9.768408 2.937890 8.441057 44 H 3.128030 8.504420 5.727307 8.732724 1.077061 45 H 9.000369 2.719280 11.276677 2.156618 9.517741 46 H 7.565673 4.027284 8.792275 2.139469 7.354235 47 H 10.826277 5.055447 13.115510 3.397027 10.980718 48 H 9.686744 5.882199 11.069739 3.398080 9.186034 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702873 5.016379 6.812720 6.247579 7.052045 34 H 6.926207 6.456427 8.163916 7.768428 8.540129 35 H 6.178346 4.575612 7.103837 5.757314 6.927432 36 H 7.654066 6.268865 8.694941 7.498386 8.630632 37 H 6.517190 5.458812 7.590550 6.699451 7.673548 38 H 6.893236 5.305155 7.759355 6.383531 7.540683 39 H 8.694850 6.926559 9.576440 7.997242 9.270048 40 H 11.122614 10.213113 12.353220 11.537723 12.547856 41 H 11.112817 9.388850 12.037333 10.458831 11.743710 42 H 9.189136 8.637895 10.351391 9.863985 10.662938 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823983 8.502884 10.603609 9.387360 10.406510 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370320 3.318743 0.000000 34 H 9.910128 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821651 1.768291 38 H 8.713556 4.021779 2.544966 3.482256 3.454438 39 H 10.416560 4.278553 4.487975 4.651807 3.448768 40 H 13.901128 4.516158 6.118425 4.701613 6.455989 41 H 12.881693 5.766113 6.551620 6.204150 5.486883 42 H 11.964206 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596272 5.166257 5.904622 44 H 11.432612 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834517 5.858845 6.894023 6.664707 46 H 4.584586 5.546179 4.578840 5.999523 3.685678 47 H 2.667728 8.937567 7.673743 8.976728 8.131365 48 H 2.667348 8.015275 6.767213 8.331002 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061807 4.609113 2.381026 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201677 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337544 4.233913 43 H 6.830302 5.665765 6.565529 8.234422 9.341179 44 H 7.102125 8.264602 3.738329 4.569017 6.585345 45 H 7.989629 6.769784 7.381884 9.192464 11.158702 46 H 5.410852 4.802988 4.450147 5.924944 9.460835 47 H 9.690218 8.521581 8.767000 10.624908 13.251723 48 H 7.718273 7.075589 6.509120 7.981515 11.877626 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392878 7.468898 0.000000 44 H 5.468203 4.156292 9.291945 0.000000 45 H 11.550353 9.158217 2.244290 10.207655 0.000000 46 H 8.378565 8.120926 4.776529 7.797445 4.282076 47 H 13.082079 11.137443 4.688802 11.499780 2.448287 48 H 10.402370 10.322910 6.323708 9.440947 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004445729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606284276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2236 2096. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000003314 -0.000002006 2 9 0.000000406 -0.000003345 -0.000000815 3 9 0.000000146 0.000000012 -0.000000520 4 8 -0.000000231 0.000001353 0.000000634 5 7 -0.000000424 -0.000001755 0.000002954 6 7 0.000000325 0.000000102 -0.000001358 7 7 -0.000000993 -0.000000196 0.000003778 8 7 -0.000001090 -0.000002372 0.000004855 9 7 -0.000000473 0.000004797 0.000000405 10 6 0.000000073 -0.000000265 -0.000000001 11 6 0.000000457 -0.000000636 -0.000001844 12 6 -0.000000131 -0.000001871 0.000001342 13 6 0.000000108 -0.000000197 -0.000000127 14 6 0.000000603 0.000001017 -0.000003090 15 6 0.000000438 -0.000000969 -0.000001735 16 6 0.000000186 -0.000001751 -0.000000468 17 6 -0.000000200 0.000001414 0.000000047 18 6 0.000000342 -0.000000690 -0.000001379 19 6 0.000000224 -0.000001705 -0.000000733 20 6 -0.000000113 0.000001495 0.000000063 21 6 -0.000000659 -0.000002723 0.000003767 22 6 0.000000530 -0.000002412 -0.000001682 23 6 0.000000098 -0.000000051 -0.000000433 24 6 0.000000191 0.000000484 -0.000000964 25 6 -0.000000865 -0.000000388 0.000005424 26 6 0.000000163 -0.000000208 -0.000001061 27 6 -0.000000054 0.000002326 -0.000000516 28 6 0.000000056 0.000000846 -0.000000488 29 6 -0.000000346 0.000003454 -0.000000328 30 6 -0.000000236 0.000002711 -0.000000225 31 6 0.000000052 0.000003977 -0.000000076 32 1 0.000000621 -0.000001815 -0.000002369 33 1 -0.000000243 -0.000001620 0.000001651 34 1 0.000000022 -0.000003164 0.000000803 35 1 0.000000413 0.000002203 -0.000002589 36 1 0.000000592 0.000001333 -0.000003186 37 1 0.000000909 0.000000724 -0.000004421 38 1 -0.000000524 0.000001445 0.000001910 39 1 -0.000000260 0.000002609 0.000000485 40 1 0.000000422 -0.000002919 -0.000001007 41 1 -0.000000228 0.000002763 0.000000253 42 1 -0.000000388 -0.000004223 0.000003100 43 1 0.000000586 -0.000003404 -0.000001684 44 1 -0.000001378 0.000000419 0.000006213 45 1 0.000000414 -0.000001617 -0.000001362 46 1 -0.000000052 0.000002884 -0.000000546 47 1 0.000000171 0.000000352 -0.000000727 48 1 -0.000000316 0.000004889 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 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 0.000000297 RMS 0.000000039 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -1.27D-11 DEPred=-1.20D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00226 0.00330 0.00356 0.00626 Eigenvalues --- 0.00818 0.00996 0.01273 0.01401 0.01608 Eigenvalues --- 0.01722 0.01865 0.01918 0.02112 0.02122 Eigenvalues --- 0.02180 0.02188 0.02208 0.02225 0.02229 Eigenvalues --- 0.02235 0.02242 0.02256 0.02264 0.02285 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02482 Eigenvalues --- 0.02536 0.02570 0.02651 0.03244 0.04009 Eigenvalues --- 0.04883 0.04984 0.05151 0.05228 0.05574 Eigenvalues --- 0.05671 0.05746 0.06027 0.06408 0.06443 Eigenvalues --- 0.07543 0.08173 0.08624 0.09357 0.12632 Eigenvalues --- 0.14886 0.15326 0.15571 0.15973 0.15977 Eigenvalues --- 0.15989 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16020 0.16039 0.16069 0.16533 0.17084 Eigenvalues --- 0.17920 0.19515 0.20369 0.21883 0.22186 Eigenvalues --- 0.22577 0.22861 0.23148 0.23945 0.24102 Eigenvalues --- 0.24227 0.24472 0.24731 0.24972 0.25071 Eigenvalues --- 0.25242 0.25841 0.26096 0.27026 0.27862 Eigenvalues --- 0.28441 0.29447 0.29758 0.30091 0.31807 Eigenvalues --- 0.32646 0.33215 0.34054 0.34635 0.34971 Eigenvalues --- 0.34991 0.35037 0.35291 0.35365 0.35864 Eigenvalues --- 0.35933 0.35948 0.35978 0.36025 0.36061 Eigenvalues --- 0.36153 0.36305 0.36453 0.36501 0.36810 Eigenvalues --- 0.37505 0.41227 0.41810 0.42246 0.42946 Eigenvalues --- 0.43515 0.45009 0.45483 0.46294 0.46923 Eigenvalues --- 0.47224 0.47390 0.48062 0.48161 0.48310 Eigenvalues --- 0.48560 0.49809 0.50045 0.51489 0.52440 Eigenvalues --- 0.53533 0.53835 0.55817 0.57426 0.61374 Eigenvalues --- 0.65692 0.66578 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.57380665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.64102090D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 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0.00000 0.00000 -3.13959 D102 0.00737 -0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.283162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746745 -1.564359 2.599755 2 9 0 -3.557556 -0.955312 1.729925 3 9 0 -6.923235 -0.957204 -1.512719 4 8 0 -0.782801 0.323106 -1.210234 5 7 0 -2.190561 1.985940 0.815605 6 7 0 1.565212 -1.041310 0.233671 7 7 0 -1.982725 2.729275 -0.292237 8 7 0 -3.806409 3.454599 0.811067 9 7 0 8.667101 0.760871 -1.745568 10 6 0 -1.503991 -0.181533 -0.113301 11 6 0 -0.863006 -1.542938 0.272753 12 6 0 -1.380979 0.814015 1.059735 13 6 0 -2.968601 -0.394066 -0.487072 14 6 0 -0.774512 -2.470670 -0.935638 15 6 0 0.493459 -1.360913 0.887029 16 6 0 -3.929610 -0.773162 0.442975 17 6 0 -3.407203 -0.213262 -1.795955 18 6 0 2.658378 -0.932549 1.061920 19 6 0 -5.260543 -0.969111 0.133815 20 6 0 -4.733938 -0.399379 -2.159475 21 6 0 -3.286375 2.421586 1.449606 22 6 0 2.399055 -1.179707 2.382778 23 6 0 -5.637128 -0.774512 -1.182909 24 6 0 3.955790 -0.572924 0.480534 25 6 0 -2.976786 3.597032 -0.247066 26 6 0 5.120965 -0.528566 1.253766 27 6 0 4.037078 -0.265631 -0.881593 28 6 0 6.333043 -0.185194 0.687655 29 6 0 5.244456 0.078362 -1.459405 30 6 0 6.401145 0.120759 -0.675790 31 6 0 7.651173 0.474063 -1.265747 32 1 0 -1.516317 -1.984643 1.025807 33 1 0 -0.338661 1.115823 1.145275 34 1 0 -1.705273 0.377020 1.998957 35 1 0 -0.101529 -2.047640 -1.677051 36 1 0 -1.756192 -2.607063 -1.386121 37 1 0 -0.393817 -3.444335 -0.632703 38 1 0 -1.026850 1.259213 -1.300677 39 1 0 -2.679456 0.074666 -2.539639 40 1 0 -5.971753 -1.258848 0.891593 41 1 0 -5.066898 -0.258246 -3.176697 42 1 0 -3.653809 1.967924 2.354791 43 1 0 3.073769 -1.158440 3.221046 44 1 0 -3.098796 4.356373 -1.001105 45 1 0 5.086001 -0.768536 2.306830 46 1 0 3.137361 -0.300009 -1.477276 47 1 0 7.227827 -0.154590 1.292054 48 1 0 5.298348 0.314840 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724086 4.673601 0.000000 4 O 4.518634 4.240065 6.279779 0.000000 5 N 4.941212 3.369810 6.039983 2.975035 0.000000 6 N 2.557699 5.337502 8.666643 3.075656 4.858881 7 N 5.852257 4.488364 6.283975 2.841159 1.350206 8 N 7.008606 4.511490 5.880357 4.799387 2.183562 9 N 9.328481 12.824452 15.686445 9.475171 11.222710 10 C 3.786647 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119175 6.344870 2.384912 3.809209 12 C 3.543379 2.883948 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140878 6.358490 2.807250 4.993337 15 C 1.743266 4.157609 7.805712 2.977125 4.290745 16 C 5.210181 1.351978 3.580559 3.719853 3.282649 17 C 6.197016 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251767 9.921527 4.310576 5.664844 19 C 6.520942 2.334078 2.340035 4.850409 4.315316 20 C 7.351553 4.101265 2.349997 4.127290 4.583625 21 C 5.785901 3.399346 5.780861 4.212629 1.338862 22 C 1.710311 5.996481 10.105914 5.029154 5.791540 23 C 7.462322 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626111 11.066794 5.110364 6.666161 25 C 6.972017 4.996961 6.157711 4.057074 2.083995 26 C 4.692372 8.702044 12.365271 6.453766 7.744233 27 C 4.963142 8.060655 11.000230 4.866811 6.836194 28 C 6.063410 9.975136 13.459812 7.382113 8.796705 29 C 6.277318 9.418903 12.211796 6.037368 8.005873 30 C 6.748412 10.301511 13.394087 7.206640 8.917431 31 C 8.171194 11.689858 14.646600 8.435508 10.172391 32 H 2.788441 2.392062 6.060900 3.296002 4.032904 33 H 3.236818 3.872041 7.397229 2.524695 2.072516 34 H 3.184698 2.297486 6.429553 3.339576 2.055346 35 H 4.386821 4.974413 6.910262 2.510475 5.181424 36 H 4.820699 3.960168 5.425531 3.092623 5.111942 37 H 3.909473 4.667600 7.042269 3.831248 5.900320 38 H 5.131430 4.526936 6.302764 0.971616 2.522104 39 H 6.390511 4.478961 4.486533 2.329451 3.892255 40 H 6.938974 2.573574 2.603272 5.817686 4.983155 41 H 8.298902 5.180632 2.589083 4.749572 5.408157 42 H 5.648176 2.990824 5.848346 4.863898 2.123796 43 H 2.442502 6.799939 11.062962 6.058412 6.586839 44 H 7.925241 5.990240 6.566749 4.655621 3.121582 45 H 4.421344 8.664801 12.603424 6.928511 7.922073 46 H 4.892423 7.452347 10.082101 3.978348 6.234551 47 H 6.760322 10.823926 14.448651 8.405939 9.670311 48 H 7.097916 9.901304 12.328184 6.218965 8.363643 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028577 2.251488 0.000000 9 N 7.589602 10.927286 13.014646 0.000000 10 C 3.206184 2.955335 4.401936 10.344251 0.000000 11 C 2.479799 4.452504 5.824842 10.010199 1.553488 12 C 3.578359 2.420361 3.594055 10.432471 1.543457 13 C 4.636147 3.281032 4.147205 11.760409 1.526419 14 C 2.980716 5.377097 6.881293 10.012137 2.539395 15 C 1.295252 4.924611 6.456299 8.845391 2.526145 16 C 5.505341 4.074059 4.245543 12.877115 2.557947 17 C 5.434148 3.598448 4.517647 12.113640 2.540580 18 C 1.375804 6.064861 7.816871 6.845027 4.389817 19 C 6.826867 4.960208 4.705570 14.159949 3.846170 20 C 6.768938 4.565548 4.953542 13.457538 3.829731 21 C 6.083423 2.197314 1.321092 12.484097 3.520766 22 C 2.309352 6.452584 7.902839 7.752256 4.739255 23 C 7.345175 5.140474 5.021240 14.397393 4.310279 24 C 2.448508 6.838688 8.751111 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077641 4.057655 26 C 3.734552 7.966560 9.785684 4.820137 6.773430 27 C 2.820570 6.749432 8.844518 4.820505 5.594712 28 C 4.865310 8.866020 10.773663 3.501919 7.877858 29 C 4.202024 7.785998 9.923315 3.501743 6.886297 30 C 5.056063 8.788672 10.840637 2.586256 7.930886 31 C 6.448529 9.942118 12.019690 1.159566 9.250674 32 H 3.318611 4.916889 5.905590 10.905061 2.132821 33 H 3.018108 2.715256 4.196052 9.465025 2.150614 34 H 3.977935 3.295398 3.911182 11.034262 2.194112 35 H 2.727928 5.317473 7.084596 9.207676 2.809728 36 H 4.013358 5.452009 6.765706 10.959800 2.750795 37 H 3.219151 6.383887 7.831064 10.050993 3.485419 38 H 3.790174 2.022803 4.123728 9.716941 1.926986 39 H 5.191711 3.547281 4.890931 11.394989 2.708223 40 H 7.568753 5.763586 5.187657 15.010993 4.704393 41 H 7.498579 5.172766 5.592523 13.845918 4.699424 42 H 6.386925 3.221634 2.148621 13.041270 3.915783 43 H 3.348711 7.281869 8.626991 7.722458 5.747008 44 H 7.239656 2.096558 2.144267 12.325509 4.891235 45 H 4.094917 8.304018 9.957265 5.620079 7.044828 46 H 2.438958 6.065984 8.218853 5.636973 4.839072 47 H 5.828520 9.780641 11.619465 3.483780 8.844230 48 H 4.828579 7.985718 10.188165 3.483552 7.229997 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054099 0.000000 15 C 1.500155 2.876397 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838847 4.483991 17 C 3.538436 3.649088 1.392206 3.573108 4.871414 18 C 3.659987 4.400784 5.861078 4.259201 2.213810 19 C 4.436994 4.368968 2.443190 4.850039 5.816303 20 C 4.712492 4.803954 2.431744 4.633042 6.126289 21 C 4.793240 2.523255 3.432142 5.994415 5.376889 22 C 3.901946 4.473704 6.137182 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155883 6.497124 24 C 4.919847 5.544383 6.993958 5.289872 3.574060 25 C 5.581896 3.464031 3.998316 6.491621 6.157109 26 C 6.148109 6.641947 8.275849 6.581938 4.716048 27 C 5.193732 5.855744 7.017954 5.293063 4.109124 28 C 7.334761 7.787361 9.377856 7.640407 5.960100 29 C 6.552105 7.126264 8.283895 6.557429 5.490832 30 C 7.512357 8.003381 9.385776 7.633681 6.287965 31 C 8.884060 9.332910 10.683613 8.931551 7.696392 32 H 1.090417 2.802133 2.632083 2.152618 2.108910 33 H 2.846970 1.088500 3.443966 4.169303 2.625516 34 H 2.715775 1.085481 2.893252 4.193745 3.015165 35 H 2.153209 4.161257 3.517166 1.086993 2.720315 36 H 2.163795 4.222176 2.678727 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727177 38 H 3.217853 2.427994 2.676879 3.756189 3.736637 39 H 3.718291 3.897200 2.125170 3.560950 4.885728 40 H 5.153927 5.039865 3.415770 5.640797 6.466019 41 H 5.587652 5.716913 3.413998 5.323696 6.974763 42 H 4.944654 2.859096 3.758282 6.230440 5.516820 43 H 4.933402 5.329786 7.130542 5.814571 3.485201 44 H 6.436096 4.443676 4.779942 7.212149 7.011184 45 H 6.334654 6.773592 8.533623 6.910606 4.843365 46 H 4.539868 5.300271 6.186446 4.506427 3.702117 47 H 8.272125 8.666240 10.353249 8.623472 6.853537 48 H 7.012097 7.590863 8.540847 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618919 6.743597 0.000000 19 C 1.380347 2.780321 7.973207 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410787 4.182187 6.836710 4.138293 4.804035 22 C 6.631751 7.218619 1.368577 7.985714 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888032 7.715273 1.466499 9.231358 9.083565 25 C 4.525773 4.135535 7.347491 5.119597 4.766151 26 C 9.090111 9.062553 2.502867 10.451032 10.430054 27 C 8.091983 7.500408 2.474437 9.379323 8.864626 28 C 10.282393 10.051940 3.768524 11.633249 11.429352 29 C 9.407849 8.663112 3.750576 10.676636 10.014324 30 C 10.429536 9.877755 4.258802 11.740453 11.245530 31 C 11.772419 11.092395 5.685472 13.067285 12.447997 32 H 2.762492 3.830871 4.305379 3.980726 4.797100 33 H 4.117815 4.453453 3.631118 5.440121 5.704005 34 H 2.948165 4.200756 4.651286 4.234474 5.202708 35 H 4.557741 3.782401 4.045056 5.572960 4.940517 36 H 3.381202 2.936679 5.318396 4.156148 3.786676 37 H 4.560053 4.568751 4.300781 5.513557 5.517195 38 H 3.949289 2.842458 4.895569 4.994733 4.151020 39 H 3.343304 1.079622 6.517529 3.859901 2.142461 40 H 2.146508 3.859155 8.637977 1.078886 3.402924 41 H 3.828914 2.159412 8.837446 3.391506 1.079593 42 H 3.353305 4.695431 7.065972 4.017524 5.210508 43 H 7.544099 8.250252 2.210294 8.889746 9.512437 44 H 5.393305 4.648490 8.085407 5.858495 5.160687 45 H 9.206260 9.448581 2.733140 10.574176 10.794228 46 H 7.338481 6.552892 2.660272 8.577185 7.901431 47 H 11.206782 11.074435 4.640910 12.568387 12.452180 48 H 9.750483 8.750914 4.615154 10.960841 10.063860 21 22 23 24 25 21 C 0.000000 22 C 6.794427 0.000000 23 C 4.761430 8.801054 0.000000 24 C 7.896527 2.531826 9.738160 0.000000 25 C 2.087154 7.657217 5.202270 8.122718 0.000000 26 C 8.912077 3.017855 11.033333 1.399102 9.211223 27 C 8.141780 3.764941 9.692266 1.398723 8.032252 28 C 9.995452 4.397585 12.129769 2.417553 10.092167 29 C 9.312793 4.943826 10.918458 2.418304 9.024390 30 C 10.181314 5.202190 12.082165 2.792497 10.010688 31 C 11.436605 6.605410 13.347088 4.219186 11.124035 32 H 4.767343 4.221307 4.829485 5.677520 5.908321 33 H 3.238310 3.781000 6.088313 4.662195 3.880040 34 H 2.642332 4.406385 5.187464 5.937646 4.126722 35 H 6.316107 4.846488 5.701569 4.826158 6.494172 36 H 5.972446 5.788612 4.296650 6.344200 6.424802 37 H 6.863813 4.692739 5.909568 5.329483 7.510079 38 H 3.744412 5.590438 5.040295 5.599655 3.221450 39 H 4.668025 7.182960 3.362981 7.318970 4.213236 40 H 4.590014 8.502959 2.156413 9.959698 5.817726 41 H 5.635107 9.354000 2.137026 9.740804 5.273943 42 H 1.077115 6.822428 4.895899 8.238613 3.143566 43 H 7.510393 1.076282 9.768416 2.937890 8.441061 44 H 3.128030 8.504423 5.727317 8.732720 1.077061 45 H 9.000465 2.719285 11.276693 2.156617 9.517830 46 H 7.565586 4.027280 8.792239 2.139469 7.354124 47 H 10.826354 5.055451 13.115518 3.397027 10.980787 48 H 9.686673 5.882196 11.069702 3.398080 9.185935 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708796 3.708963 2.447013 2.446706 1.426690 32 H 6.798944 6.118282 8.060075 7.492685 8.367458 33 H 5.702921 5.016344 6.812759 6.247550 7.052051 34 H 6.926249 6.456405 8.163952 7.768410 8.540138 35 H 6.178327 4.575629 7.103820 5.757327 6.927428 36 H 7.654048 6.268878 8.694925 7.498397 8.630628 37 H 6.517154 5.458841 7.590520 6.699475 7.673544 38 H 6.893255 5.305106 7.759368 6.383485 7.540668 39 H 8.694848 6.926525 9.576434 7.997206 9.270026 40 H 11.122629 10.213098 12.353231 11.537706 12.547853 41 H 11.112814 9.388820 12.037325 10.458796 11.743688 42 H 9.189199 8.637863 10.351447 9.863957 10.662951 43 H 2.908254 4.307751 4.241243 5.305486 5.281393 44 H 9.824029 8.502817 10.603646 9.387292 10.406495 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399788 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370325 3.318739 0.000000 34 H 9.910136 2.561284 1.772633 0.000000 35 H 8.162876 3.051399 4.246087 4.686577 0.000000 36 H 9.899816 2.502467 4.719877 4.512881 1.770736 37 H 8.970868 2.478178 4.894823 4.821650 1.768291 38 H 8.713539 4.021779 2.544965 3.482256 3.454440 39 H 10.416536 4.278557 4.487975 4.651806 3.448760 40 H 13.901123 4.516159 6.118426 4.701614 6.455978 41 H 12.881667 5.766117 6.551620 6.204150 5.486871 42 H 11.964219 4.685920 3.630318 2.540548 6.708143 43 H 6.614303 5.154665 4.596278 5.166273 5.904621 44 H 11.432593 6.842593 4.767227 5.174700 7.102949 45 H 4.570281 6.834511 5.858922 6.894090 6.664675 46 H 4.584587 5.546182 4.578764 5.999472 3.685720 47 H 2.667729 8.937563 7.673802 8.976781 8.131340 48 H 2.667348 8.015277 6.767160 8.330965 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935395 4.792733 0.000000 39 H 3.061811 4.609113 2.381027 0.000000 40 H 4.977611 6.181682 5.966469 4.938707 0.000000 41 H 4.436651 6.201674 4.705754 2.493301 4.286134 42 H 6.206921 6.988935 4.556932 5.337530 4.233895 43 H 6.830301 5.665761 6.565523 8.234418 9.341193 44 H 7.102130 8.264604 3.738328 4.569020 6.585354 45 H 7.989598 6.769724 7.381925 9.192474 11.158728 46 H 5.410884 4.803052 4.450058 5.924893 9.460806 47 H 9.690193 8.521536 8.767028 10.624909 13.251742 48 H 7.718295 7.075634 6.509049 7.981466 11.877600 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392878 7.468925 0.000000 44 H 5.468211 4.156292 9.291946 0.000000 45 H 11.550360 9.158317 2.244302 10.207743 0.000000 46 H 8.378523 8.120852 4.776523 7.797325 4.282076 47 H 13.082077 11.137525 4.688808 11.499848 2.448289 48 H 10.402324 10.322851 6.323704 9.440836 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005731035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607569514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2509 2063. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003169 -0.000002048 2 9 0.000000364 -0.000003305 -0.000000881 3 9 0.000000058 0.000000008 -0.000000533 4 8 -0.000000226 0.000001389 0.000000692 5 7 -0.000000719 -0.000001723 0.000003112 6 7 0.000000261 0.000000243 -0.000001392 7 7 -0.000000514 -0.000000212 0.000004122 8 7 -0.000000665 -0.000002000 0.000005486 9 7 -0.000000372 0.000004840 0.000000363 10 6 -0.000000063 -0.000000371 0.000000018 11 6 0.000000364 -0.000000505 -0.000001852 12 6 -0.000000182 -0.000001746 0.000001326 13 6 -0.000000139 -0.000000238 -0.000000147 14 6 0.000000620 0.000000985 -0.000003130 15 6 0.000000496 -0.000001175 -0.000001730 16 6 0.000000306 -0.000001727 -0.000000656 17 6 0.000000026 0.000001400 0.000000381 18 6 0.000000256 -0.000000629 -0.000001391 19 6 0.000000407 -0.000001689 -0.000000596 20 6 -0.000000111 0.000001512 -0.000000035 21 6 -0.000000549 -0.000003055 0.000003390 22 6 0.000000530 -0.000002614 -0.000001563 23 6 0.000000046 -0.000000064 -0.000000386 24 6 0.000000218 0.000000516 -0.000000997 25 6 -0.000001565 -0.000000722 0.000004890 26 6 0.000000301 -0.000000186 -0.000001031 27 6 0.000000013 0.000002326 -0.000000666 28 6 0.000000099 0.000000964 -0.000000843 29 6 0.000000014 0.000003438 -0.000000107 30 6 -0.000000071 0.000002780 -0.000000366 31 6 -0.000000583 0.000003788 0.000000222 32 1 0.000000681 -0.000001794 -0.000002389 33 1 -0.000000255 -0.000001625 0.000001660 34 1 0.000000048 -0.000003173 0.000000739 35 1 0.000000412 0.000002189 -0.000002588 36 1 0.000000638 0.000001339 -0.000003163 37 1 0.000000915 0.000000728 -0.000004427 38 1 -0.000000476 0.000001414 0.000001889 39 1 -0.000000294 0.000002588 0.000000456 40 1 0.000000395 -0.000002916 -0.000001025 41 1 -0.000000258 0.000002768 0.000000201 42 1 -0.000000354 -0.000004123 0.000002987 43 1 0.000000595 -0.000003393 -0.000001675 44 1 -0.000001355 0.000000471 0.000006180 45 1 0.000000410 -0.000001606 -0.000001336 46 1 -0.000000091 0.000002852 -0.000000549 47 1 0.000000111 0.000000370 -0.000000714 48 1 -0.000000358 0.000004852 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 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 0.000000316 RMS 0.000000059 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= -8.19D-12 DEPred=-1.28D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00096 0.00227 0.00340 0.00360 0.00627 Eigenvalues --- 0.00817 0.00995 0.01279 0.01399 0.01608 Eigenvalues --- 0.01707 0.01865 0.01919 0.02113 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02242 0.02257 0.02264 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02537 0.02575 0.02682 0.03247 0.04013 Eigenvalues --- 0.04866 0.04994 0.05145 0.05255 0.05574 Eigenvalues --- 0.05671 0.05745 0.06029 0.06379 0.06443 Eigenvalues --- 0.07539 0.08183 0.08606 0.09358 0.12588 Eigenvalues --- 0.14843 0.15297 0.15578 0.15967 0.15978 Eigenvalues --- 0.15989 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16019 0.16040 0.16071 0.16482 0.17098 Eigenvalues --- 0.17934 0.19538 0.20489 0.21899 0.22188 Eigenvalues --- 0.22571 0.22860 0.23122 0.23935 0.24056 Eigenvalues --- 0.24253 0.24508 0.24731 0.24976 0.25072 Eigenvalues --- 0.25252 0.25846 0.26079 0.27035 0.27832 Eigenvalues --- 0.28453 0.29440 0.29800 0.30150 0.31811 Eigenvalues --- 0.32673 0.33209 0.34071 0.34638 0.34969 Eigenvalues --- 0.34993 0.35042 0.35288 0.35367 0.35857 Eigenvalues --- 0.35933 0.35944 0.35981 0.36030 0.36063 Eigenvalues --- 0.36151 0.36333 0.36461 0.36501 0.36807 Eigenvalues --- 0.37631 0.41285 0.41817 0.42313 0.42947 Eigenvalues --- 0.43519 0.44989 0.45534 0.46295 0.46888 Eigenvalues --- 0.47150 0.47404 0.47976 0.48124 0.48330 Eigenvalues --- 0.48608 0.49739 0.50050 0.51503 0.52448 Eigenvalues --- 0.53536 0.53832 0.55796 0.57427 0.61420 Eigenvalues --- 0.65690 0.66611 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.46878294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.58133706D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30982 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.791406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564367 2.599738 2 9 0 -3.557550 -0.955325 1.729921 3 9 0 -6.923244 -0.957190 -1.512709 4 8 0 -0.782807 0.323115 -1.210239 5 7 0 -2.190560 1.985933 0.815619 6 7 0 1.565213 -1.041310 0.233659 7 7 0 -1.982733 2.729274 -0.292221 8 7 0 -3.806404 3.454597 0.811104 9 7 0 8.667115 0.760856 -1.745552 10 6 0 -1.503994 -0.181532 -0.113307 11 6 0 -0.863005 -1.542940 0.272734 12 6 0 -1.380976 0.814007 1.059735 13 6 0 -2.968604 -0.394063 -0.487074 14 6 0 -0.774510 -2.470660 -0.935666 15 6 0 0.493459 -1.360918 0.887012 16 6 0 -3.929610 -0.773165 0.442973 17 6 0 -3.407212 -0.213248 -1.795953 18 6 0 2.658376 -0.932549 1.061911 19 6 0 -5.260544 -0.969111 0.133819 20 6 0 -4.733949 -0.399361 -2.159470 21 6 0 -3.286367 2.421577 1.449631 22 6 0 2.399049 -1.179713 2.382768 23 6 0 -5.637135 -0.774501 -1.182903 24 6 0 3.955791 -0.572923 0.480530 25 6 0 -2.976793 3.597030 -0.247039 26 6 0 5.120948 -0.528485 1.253785 27 6 0 4.037101 -0.265713 -0.881614 28 6 0 6.333029 -0.185116 0.687679 29 6 0 5.244482 0.078275 -1.459421 30 6 0 6.401153 0.120752 -0.675784 31 6 0 7.651184 0.474052 -1.265737 32 1 0 -1.516316 -1.984653 1.025783 33 1 0 -0.338658 1.115814 1.145272 34 1 0 -1.705265 0.377005 1.998956 35 1 0 -0.101527 -2.047622 -1.677075 36 1 0 -1.756190 -2.607050 -1.386151 37 1 0 -0.393815 -3.444328 -0.632741 38 1 0 -1.026855 1.259223 -1.300674 39 1 0 -2.679469 0.074685 -2.539639 40 1 0 -5.971751 -1.258854 0.891597 41 1 0 -5.066913 -0.258219 -3.176688 42 1 0 -3.653793 1.967913 2.354817 43 1 0 3.073760 -1.158453 3.221037 44 1 0 -3.098808 4.356375 -1.001073 45 1 0 5.085968 -0.768382 2.306865 46 1 0 3.137398 -0.300153 -1.477314 47 1 0 7.227798 -0.154448 1.292096 48 1 0 5.298391 0.314686 -2.512215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518631 4.240065 6.279779 0.000000 5 N 4.941198 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337499 8.666647 3.075662 4.858880 7 N 5.852247 4.488360 6.283968 2.841158 1.350206 8 N 7.008589 4.511493 5.880363 4.799390 2.183562 9 N 9.328482 12.824454 15.686465 9.475189 11.222723 10 C 3.786640 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344872 2.384911 3.809209 12 C 3.543366 2.883948 6.361708 2.398242 1.445140 13 C 4.970090 2.361554 4.124102 2.411435 2.822542 14 C 3.954068 4.140882 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805712 2.977127 4.290743 16 C 5.210170 1.351978 3.580559 3.719853 3.282649 17 C 6.197010 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251760 9.921528 4.310580 5.664837 19 C 6.520930 2.334078 2.340035 4.850409 4.315315 20 C 7.351546 4.101264 2.349997 4.127291 4.583624 21 C 5.785883 3.399349 5.780865 4.212632 1.338861 22 C 1.710311 5.996468 10.105909 5.029155 5.791527 23 C 7.462312 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626107 11.066800 5.110372 6.666158 25 C 6.972004 4.996958 6.157704 4.057074 2.083995 26 C 4.692372 8.702025 12.365267 6.453756 7.744188 27 C 4.963144 8.060670 11.000253 4.866850 6.836247 28 C 6.063410 9.975121 13.459813 7.382107 8.796669 29 C 6.277320 9.418918 12.211821 6.037405 8.005924 30 C 6.748413 10.301511 13.394102 7.206655 8.917439 31 C 8.171194 11.689859 14.646617 8.435525 10.172402 32 H 2.788439 2.392063 6.060898 3.296001 4.032906 33 H 3.236808 3.872041 7.397228 2.524693 2.072516 34 H 3.184680 2.297487 6.429554 3.339575 2.055346 35 H 4.386824 4.974418 6.910273 2.510473 5.181424 36 H 4.820701 3.960176 5.425541 3.092618 5.111943 37 H 3.909481 4.667604 7.042275 3.831246 5.900320 38 H 5.131424 4.526936 6.302765 0.971616 2.522104 39 H 6.390507 4.478960 4.486533 2.329452 3.892256 40 H 6.938961 2.573573 2.603272 5.817686 4.983154 41 H 8.298896 5.180632 2.589083 4.749572 5.408156 42 H 5.648155 2.990832 5.848358 4.863902 2.123795 43 H 2.442501 6.799924 11.062954 6.058413 6.586825 44 H 7.925229 5.990236 6.566739 4.655620 3.121583 45 H 4.421343 8.664769 12.603410 6.928485 7.921990 46 H 4.892428 7.452378 10.082135 3.978417 6.234650 47 H 6.760321 10.823901 14.448644 8.405923 9.670250 48 H 7.097918 9.901330 12.328221 6.219018 8.363727 6 7 8 9 10 6 N 0.000000 7 N 5.204015 0.000000 8 N 7.028577 2.251488 0.000000 9 N 7.589604 10.927309 13.014661 0.000000 10 C 3.206187 2.955333 4.401939 10.344262 0.000000 11 C 2.479799 4.452502 5.824844 10.010202 1.553488 12 C 3.578357 2.420361 3.594055 10.432478 1.543457 13 C 4.636150 3.281027 4.147211 11.760423 1.526419 14 C 2.980716 5.377093 6.881298 10.012137 2.539395 15 C 1.295252 4.924610 6.456297 8.845392 2.526145 16 C 5.505342 4.074054 4.245548 12.877124 2.557947 17 C 5.434153 3.598442 4.517653 12.113661 2.540579 18 C 1.375804 6.064859 7.816862 6.845028 4.389816 19 C 6.826869 4.960202 4.705575 14.159961 3.846170 20 C 6.768944 4.565541 4.953549 13.457561 3.829731 21 C 6.083421 2.197314 1.321092 12.484106 3.520769 22 C 2.309352 6.452577 7.902822 7.752257 4.739251 23 C 7.345179 5.140468 5.021246 14.397411 4.310279 24 C 2.448509 6.838692 8.751107 5.378753 5.505913 25 C 6.509615 1.320303 1.352112 12.077666 4.057654 26 C 3.734555 7.966518 9.785628 4.820137 6.773416 27 C 2.820569 6.749498 8.844578 4.820505 5.594739 28 C 4.865313 8.865989 10.773617 3.501919 7.877849 29 C 4.202025 7.786063 9.923375 3.501743 6.886323 30 C 5.056065 8.788689 10.840645 2.586256 7.930895 31 C 6.448531 9.942138 12.019702 1.159566 9.250685 32 H 3.318611 4.916888 5.905593 10.905062 2.132821 33 H 3.018103 2.715257 4.196050 9.465030 2.150613 34 H 3.977929 3.295398 3.911182 11.034262 2.194113 35 H 2.727928 5.317470 7.084601 9.207678 2.809728 36 H 4.013358 5.452004 6.765713 10.959801 2.750794 37 H 3.219151 6.383884 7.831068 10.050988 3.485419 38 H 3.790177 2.022801 4.123732 9.716961 1.926987 39 H 5.191719 3.547276 4.890937 11.395015 2.708223 40 H 7.568754 5.763580 5.187662 15.011001 4.704392 41 H 7.498586 5.172759 5.592529 13.845945 4.699423 42 H 6.386921 3.221634 2.148621 13.041272 3.915787 43 H 3.348711 7.281862 8.626973 7.722459 5.747004 44 H 7.239659 2.096558 2.144267 12.325540 4.891234 45 H 4.094922 8.303937 9.957164 5.620077 7.044801 46 H 2.438956 6.066103 8.218965 5.636973 4.839122 47 H 5.828523 9.780582 11.619388 3.483779 8.844212 48 H 4.828578 7.985822 10.188266 3.483553 7.230036 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483989 17 C 3.538437 3.649087 1.392205 3.573111 4.871415 18 C 3.659987 4.400776 5.861078 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712493 4.803953 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432146 5.994419 5.376886 22 C 3.901945 4.473692 6.137177 4.769699 2.429278 23 C 5.049920 5.066327 2.783876 5.155890 6.497123 24 C 4.919849 5.544379 6.993962 5.289874 3.574060 25 C 5.581895 3.464031 3.998313 6.491619 6.157107 26 C 6.148112 6.641910 8.275839 6.581958 4.716050 27 C 5.193733 5.855783 7.017980 5.293044 4.109125 28 C 7.334764 7.787332 9.377850 7.640423 5.960102 29 C 6.552107 7.126300 8.283921 6.557413 5.490833 30 C 7.512360 8.003385 9.385787 7.633682 6.287967 31 C 8.884063 9.332916 10.683625 8.931551 7.696393 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715775 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427993 2.676881 3.756187 3.736638 39 H 3.718291 3.897200 2.125170 3.560952 4.885730 40 H 5.153928 5.039864 3.415770 5.640804 6.466017 41 H 5.587653 5.716912 3.413998 5.323702 6.974765 42 H 4.944659 2.859096 3.758291 6.230447 5.516816 43 H 4.933401 5.329775 7.130536 5.814573 3.485200 44 H 6.436095 4.443676 4.779938 7.212146 7.011183 45 H 6.334660 6.773526 8.533601 6.910641 4.843369 46 H 4.539869 5.300347 6.186490 4.506385 3.702117 47 H 8.272129 8.666193 10.353235 8.623497 6.853538 48 H 7.012098 7.590922 8.540886 6.864677 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410792 4.182191 6.836700 4.138297 4.804040 22 C 6.631742 7.218617 1.368577 7.985705 8.492380 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888032 7.715281 1.466499 9.231360 9.083573 25 C 4.525769 4.135531 7.347487 5.119591 4.766145 26 C 9.090098 9.062549 2.502867 10.451022 10.430051 27 C 8.092003 7.500438 2.474438 9.379343 8.864654 28 C 10.282384 10.051941 3.768524 11.633243 11.429354 29 C 9.407870 8.663144 3.750577 10.676657 10.014354 30 C 10.429543 9.877771 4.258803 11.740462 11.245547 31 C 11.772427 11.092414 5.685473 13.067295 12.448017 32 H 2.762491 3.830869 4.305378 3.980725 4.797098 33 H 4.117815 4.453452 3.631109 5.440121 5.704004 34 H 2.948166 4.200757 4.651274 4.234475 5.202708 35 H 4.557747 3.782408 4.045059 5.572968 4.940526 36 H 3.381210 2.936681 5.318398 4.156158 3.786681 37 H 4.560057 4.568753 4.300785 5.513562 5.517199 38 H 3.949290 2.842459 4.895569 4.994734 4.151022 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353316 4.695440 7.065958 4.017536 5.210519 43 H 7.544089 8.250249 2.210294 8.889735 9.512434 44 H 5.393300 4.648484 8.085406 5.858488 5.160678 45 H 9.206234 9.448566 2.733141 10.574154 10.794215 46 H 7.338517 6.552938 2.660273 8.577219 7.901473 47 H 11.206764 11.074428 4.640910 12.568372 12.452176 48 H 9.750515 8.750958 4.615154 10.960873 10.063902 21 22 23 24 25 21 C 0.000000 22 C 6.794409 0.000000 23 C 4.761435 8.801048 0.000000 24 C 7.896521 2.531827 9.738166 0.000000 25 C 2.087154 7.657208 5.202264 8.122721 0.000000 26 C 8.912024 3.017853 11.033328 1.399103 9.211176 27 C 8.141831 3.764943 9.692289 1.398723 8.032321 28 C 9.995409 4.397584 12.129768 2.417553 10.092131 29 C 9.312843 4.943829 10.918484 2.418305 9.024460 30 C 10.181318 5.202191 12.082178 2.792498 10.010705 31 C 11.436612 6.605411 13.347104 4.219187 11.124057 32 H 4.767347 4.221305 4.829484 5.677520 5.908321 33 H 3.238308 3.780989 6.088312 4.662189 3.880041 34 H 2.642332 4.406368 5.187465 5.937637 4.126722 35 H 6.316110 4.846491 5.701578 4.826161 6.494171 36 H 5.972453 5.788614 4.296659 6.344202 6.424800 37 H 6.863817 4.692745 5.909574 5.329485 7.510078 38 H 3.744414 5.590435 5.040296 5.599662 3.221451 39 H 4.668030 7.182962 3.362981 7.318981 4.213233 40 H 4.590018 8.502949 2.156413 9.959697 5.817721 41 H 5.635112 9.353999 2.137026 9.740815 5.273936 42 H 1.077114 6.822406 4.895911 8.238602 3.143566 43 H 7.510374 1.076282 9.768408 2.937890 8.441052 44 H 3.128030 8.504416 5.727308 8.732726 1.077061 45 H 9.000371 2.719281 11.276677 2.156618 9.517739 46 H 7.565684 4.027284 8.792275 2.139469 7.354247 47 H 10.826283 5.055448 13.115510 3.397027 10.980720 48 H 9.686758 5.882199 11.069739 3.398080 9.186048 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118280 8.060078 7.492683 8.367459 33 H 5.702876 5.016388 6.812724 6.247589 7.052053 34 H 6.926209 6.456434 8.163920 7.768436 8.540136 35 H 6.178347 4.575609 7.103837 5.757311 6.927430 36 H 7.654066 6.268862 8.694941 7.498383 8.630630 37 H 6.517188 5.458804 7.590546 6.699442 7.673541 38 H 6.893231 5.305157 7.759352 6.383534 7.540684 39 H 8.694848 6.926559 9.576439 7.997242 9.270047 40 H 11.122616 10.213115 12.353222 11.537724 12.547858 41 H 11.112815 9.388849 12.037332 10.458829 11.743709 42 H 9.189143 8.637906 10.351400 9.863997 10.662949 43 H 2.908250 4.307755 4.241240 5.305490 5.281394 44 H 9.823983 8.502892 10.603611 9.387370 10.406517 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370329 3.318742 0.000000 34 H 9.910135 2.561288 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899817 2.502468 4.719875 4.512885 1.770736 37 H 8.970864 2.478177 4.894821 4.821651 1.768291 38 H 8.713557 4.021779 2.544962 3.482256 3.454438 39 H 10.416559 4.278555 4.487974 4.651807 3.448766 40 H 13.901130 4.516159 6.118426 4.701615 6.455986 41 H 12.881691 5.766115 6.551619 6.204151 5.486881 42 H 11.964219 4.685927 3.630315 2.540548 6.708149 43 H 6.614304 5.154663 4.596269 5.166255 5.904624 44 H 11.432621 6.842592 4.767228 5.174700 7.102947 45 H 4.570280 6.834518 5.858844 6.894023 6.664709 46 H 4.584586 5.546178 4.578852 5.999532 3.685674 47 H 2.667728 8.937567 7.673746 8.976732 8.131365 48 H 2.667348 8.015274 6.767225 8.331011 5.952905 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935391 4.792731 0.000000 39 H 3.061810 4.609114 2.381029 0.000000 40 H 4.977622 6.181688 5.966470 4.938707 0.000000 41 H 4.436656 6.201678 4.705756 2.493301 4.286134 42 H 6.206933 6.988942 4.556935 5.337538 4.233907 43 H 6.830303 5.665766 6.565521 8.234419 9.341180 44 H 7.102126 8.264601 3.738329 4.569015 6.585347 45 H 7.989630 6.769785 7.381878 9.192462 11.158704 46 H 5.410849 4.802979 4.450152 5.924945 9.460837 47 H 9.690217 8.521578 8.766996 10.624906 13.251725 48 H 7.718269 7.075579 6.509125 7.981516 11.877628 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392876 7.468900 0.000000 44 H 5.468201 4.156292 9.291940 0.000000 45 H 11.550351 9.158221 2.244291 10.207651 0.000000 46 H 8.378565 8.120937 4.776530 7.797456 4.282076 47 H 13.082077 11.137451 4.688803 11.499781 2.448287 48 H 10.402369 10.322924 6.323709 9.440961 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473649 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900780 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004900752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606739244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2021 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000663 -0.000003442 -0.000002039 2 9 0.000000409 -0.000003357 -0.000000854 3 9 0.000000168 0.000000017 -0.000000496 4 8 -0.000000171 0.000001347 0.000000548 5 7 -0.000000485 -0.000001935 0.000002801 6 7 0.000000337 -0.000000017 -0.000001412 7 7 -0.000001029 -0.000000358 0.000003806 8 7 -0.000001314 -0.000002497 0.000004560 9 7 -0.000000365 0.000004824 0.000000325 10 6 0.000000102 -0.000000196 0.000000032 11 6 0.000000436 -0.000000641 -0.000001772 12 6 -0.000000195 -0.000001714 0.000001368 13 6 0.000000058 -0.000000206 -0.000000140 14 6 0.000000594 0.000000963 -0.000003110 15 6 0.000000423 -0.000000805 -0.000001694 16 6 0.000000165 -0.000001741 -0.000000440 17 6 -0.000000162 0.000001383 0.000000062 18 6 0.000000245 -0.000000721 -0.000001345 19 6 0.000000340 -0.000001689 -0.000000635 20 6 -0.000000098 0.000001492 0.000000027 21 6 -0.000000319 -0.000002577 0.000003976 22 6 0.000000572 -0.000002334 -0.000001647 23 6 0.000000017 -0.000000052 -0.000000508 24 6 0.000000226 0.000000471 -0.000000953 25 6 -0.000000816 -0.000000110 0.000005641 26 6 0.000000277 -0.000000203 -0.000000992 27 6 -0.000000036 0.000002388 -0.000000716 28 6 0.000000099 0.000000856 -0.000000573 29 6 -0.000000293 0.000003467 -0.000000243 30 6 -0.000000084 0.000002742 -0.000000314 31 6 -0.000000315 0.000003896 0.000000152 32 1 0.000000605 -0.000001826 -0.000002385 33 1 -0.000000259 -0.000001632 0.000001690 34 1 0.000000035 -0.000003164 0.000000736 35 1 0.000000425 0.000002211 -0.000002601 36 1 0.000000609 0.000001338 -0.000003178 37 1 0.000000896 0.000000735 -0.000004423 38 1 -0.000000596 0.000001404 0.000001920 39 1 -0.000000266 0.000002623 0.000000490 40 1 0.000000398 -0.000002916 -0.000001008 41 1 -0.000000239 0.000002759 0.000000236 42 1 -0.000000412 -0.000004228 0.000003122 43 1 0.000000620 -0.000003411 -0.000001693 44 1 -0.000001365 0.000000370 0.000006209 45 1 0.000000383 -0.000001625 -0.000001341 46 1 -0.000000050 0.000002882 -0.000000526 47 1 0.000000123 0.000000337 -0.000000722 48 1 -0.000000353 0.000004889 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 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 0.000000343 RMS 0.000000054 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= 2.55D-11 DEPred=-1.79D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00093 0.00244 0.00329 0.00357 0.00627 Eigenvalues --- 0.00816 0.00995 0.01276 0.01414 0.01608 Eigenvalues --- 0.01711 0.01865 0.01924 0.02114 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02242 0.02257 0.02265 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02488 Eigenvalues --- 0.02537 0.02575 0.02780 0.03251 0.04008 Eigenvalues --- 0.04904 0.05004 0.05141 0.05198 0.05573 Eigenvalues --- 0.05671 0.05745 0.06027 0.06384 0.06445 Eigenvalues --- 0.07530 0.08165 0.08626 0.09350 0.12573 Eigenvalues --- 0.14839 0.15275 0.15573 0.15975 0.15978 Eigenvalues --- 0.15989 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16021 0.16042 0.16072 0.16524 0.17101 Eigenvalues --- 0.17916 0.19519 0.20434 0.21867 0.22174 Eigenvalues --- 0.22566 0.22858 0.23119 0.23935 0.24064 Eigenvalues --- 0.24274 0.24470 0.24734 0.24974 0.25072 Eigenvalues --- 0.25255 0.25851 0.26130 0.26993 0.27803 Eigenvalues --- 0.28440 0.29431 0.29739 0.30086 0.31770 Eigenvalues --- 0.32678 0.33180 0.34075 0.34638 0.34971 Eigenvalues --- 0.34993 0.35044 0.35291 0.35369 0.35862 Eigenvalues --- 0.35933 0.35945 0.35978 0.36027 0.36063 Eigenvalues --- 0.36152 0.36320 0.36464 0.36501 0.36814 Eigenvalues --- 0.37671 0.41344 0.41801 0.42310 0.42947 Eigenvalues --- 0.43516 0.45012 0.45453 0.46296 0.46877 Eigenvalues --- 0.47114 0.47406 0.47957 0.48128 0.48340 Eigenvalues --- 0.48631 0.49772 0.50031 0.51498 0.52407 Eigenvalues --- 0.53549 0.53818 0.55784 0.57420 0.61375 Eigenvalues --- 0.65701 0.66557 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.15981748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43496 0.56504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.210713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564382 2.599743 2 9 0 -3.557549 -0.955306 1.729927 3 9 0 -6.923246 -0.957190 -1.512699 4 8 0 -0.782805 0.323099 -1.210247 5 7 0 -2.190550 1.985936 0.815602 6 7 0 1.565210 -1.041313 0.233664 7 7 0 -1.982725 2.729266 -0.292245 8 7 0 -3.806386 3.454608 0.811085 9 7 0 8.667100 0.760891 -1.745548 10 6 0 -1.503991 -0.181538 -0.113311 11 6 0 -0.863008 -1.542945 0.272740 12 6 0 -1.380969 0.814009 1.059725 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470673 -0.935654 15 6 0 0.493457 -1.360924 0.887018 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407212 -0.213264 -1.795954 18 6 0 2.658374 -0.932556 1.061916 19 6 0 -5.260545 -0.969100 0.133826 20 6 0 -4.733949 -0.399376 -2.159468 21 6 0 -3.286350 2.421592 1.449618 22 6 0 2.399050 -1.179726 2.382771 23 6 0 -5.637136 -0.774502 -1.182897 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976780 3.597029 -0.247063 26 6 0 5.120954 -0.528535 1.253777 27 6 0 4.037084 -0.265658 -0.881598 28 6 0 6.333032 -0.185157 0.687671 29 6 0 5.244463 0.078340 -1.459405 30 6 0 6.401144 0.120769 -0.675779 31 6 0 7.651172 0.474079 -1.265732 32 1 0 -1.516320 -1.984651 1.025792 33 1 0 -0.338650 1.115813 1.145259 34 1 0 -1.705258 0.377015 1.998949 35 1 0 -0.101528 -2.047643 -1.677064 36 1 0 -1.756194 -2.607062 -1.386139 37 1 0 -0.393823 -3.444341 -0.632721 38 1 0 -1.026854 1.259207 -1.300690 39 1 0 -2.679468 0.074660 -2.539643 40 1 0 -5.971752 -1.258833 0.891608 41 1 0 -5.066914 -0.258243 -3.176688 42 1 0 -3.653773 1.967936 2.354810 43 1 0 3.073762 -1.158466 3.221040 44 1 0 -3.098797 4.356368 -1.001103 45 1 0 5.085983 -0.768480 2.306847 46 1 0 3.137373 -0.300060 -1.477289 47 1 0 7.227810 -0.154528 1.292079 48 1 0 5.298362 0.314797 -2.512189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941213 3.369805 6.039983 2.975036 0.000000 6 N 2.557699 5.337496 8.666645 3.075659 4.858870 7 N 5.852264 4.488355 6.283965 2.841158 1.350206 8 N 7.008602 4.511489 5.880370 4.799393 2.183562 9 N 9.328481 12.824442 15.686456 9.475174 11.222691 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543380 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140886 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251757 9.921527 4.310581 5.664833 19 C 6.520933 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583627 21 C 5.785895 3.399347 5.780874 4.212635 1.338861 22 C 1.710311 5.996469 10.105909 5.029161 5.791534 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066797 5.110368 6.666146 25 C 6.972020 4.996953 6.157706 4.057077 2.083995 26 C 4.692372 8.702027 12.365269 6.453764 7.744201 27 C 4.963143 8.060654 11.000243 4.866824 6.836197 28 C 6.063410 9.975120 13.459813 7.382111 8.796673 29 C 6.277319 9.418900 12.211810 6.037380 8.005873 30 C 6.748412 10.301501 13.394095 7.206644 8.917414 31 C 8.171194 11.689848 14.646610 8.435511 10.172372 32 H 2.788438 2.392064 6.060896 3.296001 4.032906 33 H 3.236825 3.872039 7.397228 2.524694 2.072516 34 H 3.184692 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974421 6.910277 2.510473 5.181425 36 H 4.820697 3.960183 5.425543 3.092615 5.111943 37 H 3.909470 4.667608 7.042275 3.831246 5.900320 38 H 5.131438 4.526933 6.302761 0.971616 2.522106 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938963 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648165 2.990833 5.848371 4.863905 2.123795 43 H 2.442501 6.799925 11.062955 6.058420 6.586834 44 H 7.925246 5.990231 6.566738 4.655622 3.121583 45 H 4.421344 8.664779 12.603417 6.928504 7.922029 46 H 4.892425 7.452353 10.082119 3.978371 6.234572 47 H 6.760321 10.823905 14.448648 8.405933 9.670270 48 H 7.097917 9.901307 12.328205 6.218981 8.363654 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927277 13.014621 0.000000 10 C 3.206182 2.955332 4.401941 10.344249 0.000000 11 C 2.479799 4.452501 5.824846 10.010200 1.553488 12 C 3.578347 2.420361 3.594055 10.432453 1.543457 13 C 4.636147 3.281024 4.147215 11.760412 1.526419 14 C 2.980719 5.377092 6.881301 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074049 4.245548 12.877113 2.557947 17 C 5.434151 3.598442 4.517663 12.113651 2.540579 18 C 1.375804 6.064858 7.816857 6.845027 4.389815 19 C 6.826867 4.960197 4.705577 14.159951 3.846170 20 C 6.768942 4.565540 4.953560 13.457551 3.829731 21 C 6.083411 2.197314 1.321092 12.484069 3.520772 22 C 2.309352 6.452588 7.902828 7.752256 4.739255 23 C 7.345177 5.140464 5.021253 14.397402 4.310279 24 C 2.448508 6.838683 8.751092 5.378752 5.505908 25 C 6.509608 1.320303 1.352112 12.077628 4.057655 26 C 3.734553 7.966537 9.785643 4.820137 6.773422 27 C 2.820570 6.749446 8.844523 4.820504 5.594717 28 C 4.865311 8.865998 10.773622 3.501919 7.877850 29 C 4.202024 7.786008 9.923315 3.501742 6.886301 30 C 5.056063 8.788664 10.840614 2.586256 7.930884 31 C 6.448530 9.942109 12.019666 1.159566 9.250672 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018092 2.715260 4.196049 9.465002 2.150613 34 H 3.977919 3.295398 3.911182 11.034239 2.194112 35 H 2.727930 5.317470 7.084605 9.207682 2.809729 36 H 4.013360 5.452002 6.765717 10.959806 2.750794 37 H 3.219158 6.383883 7.831070 10.051005 3.485419 38 H 3.790175 2.022802 4.123734 9.716942 1.926986 39 H 5.191716 3.547278 4.890948 11.395003 2.708223 40 H 7.568752 5.763574 5.187660 15.010992 4.704393 41 H 7.498585 5.172760 5.592542 13.845936 4.699424 42 H 6.386910 3.221634 2.148621 13.041235 3.915791 43 H 3.348711 7.281875 8.626980 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325501 4.891234 45 H 4.094919 8.303984 9.957209 5.620078 7.044815 46 H 2.438957 6.066017 8.218880 5.636973 4.839086 47 H 5.828522 9.780609 11.619410 3.483780 8.844219 48 H 4.828578 7.985741 10.188180 3.483552 7.230006 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538435 3.649089 1.392205 3.573110 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544368 6.993958 5.289877 3.574060 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148110 6.641919 8.275843 6.581949 4.716049 27 C 5.193733 5.855743 7.017963 5.293061 4.109125 28 C 7.334763 7.787334 9.377851 7.640418 5.960101 29 C 6.552106 7.126260 8.283904 6.557429 5.490832 30 C 7.512359 8.003365 9.385778 7.633687 6.287966 31 C 8.884061 9.332893 10.683615 8.931557 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736642 39 H 3.718288 3.897202 2.125170 3.560948 4.885730 40 H 5.153929 5.039863 3.415770 5.640809 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758299 6.230452 5.516814 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334657 6.773555 8.533612 6.910622 4.843366 46 H 4.539869 5.300284 6.186462 4.506417 3.702117 47 H 8.272127 8.666206 10.353241 8.623486 6.853537 48 H 7.012098 7.590866 8.540861 6.864702 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182202 6.836692 4.138302 4.804052 22 C 6.631743 7.218620 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715278 1.466499 9.231356 9.083571 25 C 4.525767 4.135537 7.347485 5.119589 4.766151 26 C 9.090101 9.062553 2.502867 10.451024 10.430055 27 C 8.091988 7.500422 2.474437 9.379329 8.864641 28 C 10.282384 10.051942 3.768524 11.633243 11.429356 29 C 9.407854 8.663127 3.750576 10.676643 10.014340 30 C 10.429534 9.877763 4.258803 11.740454 11.245541 31 C 11.772416 11.092404 5.685472 13.067286 12.448009 32 H 2.762490 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631104 5.440120 5.704005 34 H 2.948165 4.200758 4.651268 4.234474 5.202709 35 H 4.557752 3.782410 4.045058 5.572973 4.940528 36 H 3.381215 2.936678 5.318398 4.156163 3.786679 37 H 4.560059 4.568751 4.300787 5.513564 5.517197 38 H 3.949287 2.842456 4.895573 4.994730 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353323 4.695452 7.065948 4.017545 5.210533 43 H 7.544091 8.250252 2.210294 8.889737 9.512436 44 H 5.393297 4.648488 8.085405 5.858484 5.160682 45 H 9.206244 9.448576 2.733141 10.574162 10.794224 46 H 7.338494 6.552913 2.660272 8.577198 7.901452 47 H 11.206769 11.074434 4.640910 12.568376 12.452181 48 H 9.750493 8.750935 4.615154 10.960853 10.063882 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761444 8.801050 0.000000 24 C 7.896506 2.531827 9.738163 0.000000 25 C 2.087154 7.657217 5.202265 8.122709 0.000000 26 C 8.912034 3.017854 11.033330 1.399103 9.211194 27 C 8.141779 3.764942 9.692277 1.398723 8.032265 28 C 9.995410 4.397585 12.129768 2.417553 10.092139 29 C 9.312788 4.943827 10.918471 2.418304 9.024400 30 C 10.181288 5.202190 12.082171 2.792497 10.010677 31 C 11.436578 6.605410 13.347095 4.219186 11.124023 32 H 4.767348 4.221305 4.829481 5.677521 5.908321 33 H 3.238306 3.780997 6.088313 4.662176 3.880042 34 H 2.642331 4.406371 5.187465 5.937626 4.126722 35 H 6.316114 4.846487 5.701582 4.826162 6.494175 36 H 5.972458 5.788612 4.296661 6.344204 6.424802 37 H 6.863819 4.692741 5.909574 5.329492 7.510080 38 H 3.744417 5.590447 5.040293 5.599659 3.221453 39 H 4.668041 7.182965 3.362981 7.318978 4.213242 40 H 4.590021 8.502949 2.156412 9.959693 5.817717 41 H 5.635125 9.354001 2.137026 9.740813 5.273944 42 H 1.077114 6.822405 4.895924 8.238585 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441063 44 H 3.128030 8.504426 5.727307 8.732716 1.077061 45 H 9.000408 2.719283 11.276685 2.156618 9.517787 46 H 7.565606 4.027282 8.792257 2.139469 7.354158 47 H 10.826300 5.055449 13.115514 3.397027 10.980747 48 H 9.686681 5.882198 11.069721 3.398080 9.185959 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702888 5.016339 6.812727 6.247541 7.052029 34 H 6.926216 6.456398 8.163920 7.768400 8.540116 35 H 6.178337 4.575626 7.103830 5.757327 6.927433 36 H 7.654058 6.268876 8.694935 7.498397 8.630634 37 H 6.517175 5.458838 7.590540 6.699475 7.673555 38 H 6.893248 5.305122 7.759361 6.383498 7.540670 39 H 8.694852 6.926543 9.576440 7.997225 9.270039 40 H 11.122618 10.213102 12.353221 11.537711 12.547851 41 H 11.112818 9.388838 12.037333 10.458817 11.743702 42 H 9.189149 8.637856 10.351398 9.863945 10.662919 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824004 8.502835 10.603622 9.387308 10.406489 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370302 3.318743 0.000000 34 H 9.910114 2.561288 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512885 1.770736 37 H 8.970879 2.478177 4.894820 4.821650 1.768291 38 H 8.713540 4.021779 2.544966 3.482257 3.454438 39 H 10.416550 4.278551 4.487976 4.651808 3.448765 40 H 13.901121 4.516158 6.118425 4.701614 6.455991 41 H 12.881684 5.766111 6.551621 6.204152 5.486882 42 H 11.964185 4.685929 3.630312 2.540547 6.708154 43 H 6.614303 5.154663 4.596278 5.166260 5.904620 44 H 11.432586 6.842592 4.767229 5.174700 7.102951 45 H 4.570280 6.834514 5.858881 6.894049 6.664689 46 H 4.584586 5.546181 4.578776 5.999478 3.685708 47 H 2.667728 8.937565 7.673763 8.976742 8.131353 48 H 2.667347 8.015277 6.767160 8.330962 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977628 6.181692 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337550 4.233914 43 H 6.830301 5.665761 6.565534 8.234423 9.341180 44 H 7.102126 8.264603 3.738330 4.569023 6.585341 45 H 7.989613 6.769754 7.381911 9.192473 11.158712 46 H 5.410875 4.803035 4.450089 5.924918 9.460818 47 H 9.690206 8.521562 8.767016 10.624912 13.251728 48 H 7.718291 7.075627 6.509070 7.981490 11.877610 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392879 7.468900 0.000000 44 H 5.468208 4.156292 9.291952 0.000000 45 H 11.550360 9.158253 2.244297 10.207704 0.000000 46 H 8.378546 8.120865 4.776526 7.797365 4.282076 47 H 13.082082 11.137463 4.688805 11.499811 2.448288 48 H 10.402350 10.322852 6.323706 9.440866 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007643478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609482030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2229 2068. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003265 -0.000001997 2 9 0.000000422 -0.000003353 -0.000000772 3 9 0.000000139 0.000000016 -0.000000523 4 8 -0.000000233 0.000001356 0.000000616 5 7 -0.000000548 -0.000001649 0.000002943 6 7 0.000000278 0.000000117 -0.000001409 7 7 -0.000000885 -0.000000174 0.000003866 8 7 -0.000001059 -0.000002253 0.000005091 9 7 -0.000000398 0.000004822 0.000000374 10 6 0.000000033 -0.000000257 0.000000024 11 6 0.000000467 -0.000000655 -0.000001863 12 6 -0.000000141 -0.000001858 0.000001336 13 6 0.000000115 -0.000000206 -0.000000133 14 6 0.000000599 0.000001041 -0.000003093 15 6 0.000000429 -0.000001009 -0.000001731 16 6 0.000000197 -0.000001722 -0.000000545 17 6 -0.000000173 0.000001409 0.000000086 18 6 0.000000388 -0.000000654 -0.000001315 19 6 0.000000197 -0.000001709 -0.000000741 20 6 -0.000000114 0.000001499 0.000000046 21 6 -0.000000636 -0.000002847 0.000003676 22 6 0.000000496 -0.000002470 -0.000001671 23 6 0.000000119 -0.000000057 -0.000000376 24 6 0.000000173 0.000000487 -0.000000979 25 6 -0.000000905 -0.000000561 0.000005229 26 6 0.000000210 -0.000000193 -0.000001022 27 6 -0.000000039 0.000002322 -0.000000568 28 6 0.000000081 0.000000912 -0.000000688 29 6 -0.000000161 0.000003454 -0.000000232 30 6 -0.000000105 0.000002752 -0.000000298 31 6 -0.000000284 0.000003879 0.000000079 32 1 0.000000628 -0.000001821 -0.000002369 33 1 -0.000000234 -0.000001639 0.000001648 34 1 0.000000035 -0.000003158 0.000000800 35 1 0.000000407 0.000002195 -0.000002578 36 1 0.000000592 0.000001331 -0.000003189 37 1 0.000000908 0.000000721 -0.000004418 38 1 -0.000000525 0.000001441 0.000001913 39 1 -0.000000268 0.000002611 0.000000468 40 1 0.000000426 -0.000002917 -0.000001012 41 1 -0.000000229 0.000002763 0.000000253 42 1 -0.000000393 -0.000004198 0.000003091 43 1 0.000000584 -0.000003413 -0.000001691 44 1 -0.000001386 0.000000437 0.000006212 45 1 0.000000399 -0.000001608 -0.000001348 46 1 -0.000000077 0.000002862 -0.000000553 47 1 0.000000134 0.000000360 -0.000000710 48 1 -0.000000347 0.000004861 0.000000076 ------------------------------------------------------------------- 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 0.000000079 RMS 0.000000018 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= -2.73D-11 DEPred=-2.21D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00092 0.00228 0.00341 0.00360 0.00621 Eigenvalues --- 0.00821 0.00995 0.01277 0.01406 0.01608 Eigenvalues --- 0.01715 0.01865 0.01921 0.02114 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02225 0.02231 Eigenvalues --- 0.02236 0.02243 0.02257 0.02265 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02537 0.02578 0.02731 0.03249 0.04020 Eigenvalues --- 0.04893 0.05010 0.05148 0.05245 0.05579 Eigenvalues --- 0.05672 0.05746 0.06022 0.06397 0.06458 Eigenvalues --- 0.07534 0.08193 0.08620 0.09372 0.12581 Eigenvalues --- 0.14868 0.15315 0.15572 0.15966 0.15979 Eigenvalues --- 0.15989 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16020 0.16043 0.16072 0.16508 0.17100 Eigenvalues --- 0.17965 0.19554 0.20538 0.21906 0.22186 Eigenvalues --- 0.22616 0.22872 0.23119 0.23960 0.24068 Eigenvalues --- 0.24252 0.24520 0.24733 0.24975 0.25074 Eigenvalues --- 0.25251 0.25858 0.26122 0.27064 0.27885 Eigenvalues --- 0.28473 0.29433 0.29837 0.30181 0.31905 Eigenvalues --- 0.32691 0.33201 0.34107 0.34636 0.34970 Eigenvalues --- 0.34993 0.35042 0.35309 0.35367 0.35850 Eigenvalues --- 0.35934 0.35949 0.35983 0.36026 0.36062 Eigenvalues --- 0.36149 0.36325 0.36464 0.36505 0.36826 Eigenvalues --- 0.37606 0.41325 0.41861 0.42319 0.42950 Eigenvalues --- 0.43517 0.45026 0.45565 0.46297 0.46910 Eigenvalues --- 0.47133 0.47410 0.47939 0.48132 0.48344 Eigenvalues --- 0.48617 0.49715 0.50057 0.51539 0.52437 Eigenvalues --- 0.53527 0.53821 0.55803 0.57442 0.61543 Eigenvalues --- 0.65713 0.66641 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.35771495D-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: 0.76412 0.23588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 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-0.00000 0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13960 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 -0.00000 0.00000 -0.00000 0.00737 D103 0.00229 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00410 0.00000 0.00000 -0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000010 0.000004 NO Predicted change in Energy=-2.147718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564373 2.599743 2 9 0 -3.557550 -0.955314 1.729924 3 9 0 -6.923243 -0.957193 -1.512705 4 8 0 -0.782806 0.323106 -1.210243 5 7 0 -2.190556 1.985936 0.815608 6 7 0 1.565212 -1.041311 0.233663 7 7 0 -1.982730 2.729270 -0.292236 8 7 0 -3.806398 3.454602 0.811088 9 7 0 8.667106 0.760875 -1.745552 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542941 0.272740 12 6 0 -1.380974 0.814010 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470668 -0.935655 15 6 0 0.493458 -1.360919 0.887018 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213258 -1.795954 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733947 -0.399371 -2.159470 21 6 0 -3.286360 2.421586 1.449621 22 6 0 2.399050 -1.179718 2.382771 23 6 0 -5.637134 -0.774503 -1.182901 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976787 3.597031 -0.247054 26 6 0 5.120954 -0.528523 1.253778 27 6 0 4.037089 -0.265672 -0.881603 28 6 0 6.333033 -0.185150 0.687671 29 6 0 5.244469 0.078321 -1.459411 30 6 0 6.401148 0.120761 -0.675782 31 6 0 7.651177 0.474066 -1.265736 32 1 0 -1.516318 -1.984650 1.025791 33 1 0 -0.338655 1.115816 1.145266 34 1 0 -1.705263 0.377013 1.998952 35 1 0 -0.101528 -2.047635 -1.677066 36 1 0 -1.756192 -2.607058 -1.386140 37 1 0 -0.393819 -3.444335 -0.632725 38 1 0 -1.026855 1.259213 -1.300683 39 1 0 -2.679466 0.074670 -2.539641 40 1 0 -5.971751 -1.258843 0.891602 41 1 0 -5.066911 -0.258235 -3.176689 42 1 0 -3.653786 1.967926 2.354810 43 1 0 3.073763 -1.158456 3.221040 44 1 0 -3.098802 4.356372 -1.001093 45 1 0 5.085981 -0.768456 2.306850 46 1 0 3.137380 -0.300084 -1.477296 47 1 0 7.227809 -0.154512 1.292081 48 1 0 5.298370 0.314766 -2.512197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369807 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852258 4.488358 6.283966 2.841158 1.350206 8 N 7.008599 4.511490 5.880363 4.799391 2.183562 9 N 9.328481 12.824448 15.686458 9.475180 11.222707 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822541 14 C 3.954064 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664838 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127290 4.583625 21 C 5.785893 3.399348 5.780868 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666154 25 C 6.972015 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702029 12.365269 6.453763 7.744203 27 C 4.963143 8.060660 11.000245 4.866832 6.836215 28 C 6.063410 9.975123 13.459813 7.382111 8.796679 29 C 6.277319 9.418907 12.211812 6.037387 8.005892 30 C 6.748412 10.301506 13.394097 7.206648 8.917427 31 C 8.171194 11.689854 14.646611 8.435516 10.172387 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974418 6.910274 2.510474 5.181425 36 H 4.820698 3.960178 5.425541 3.092617 5.111943 37 H 3.909473 4.667605 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990832 5.848362 4.863903 2.123795 43 H 2.442501 6.799927 11.062956 6.058417 6.586832 44 H 7.925240 5.990235 6.566739 4.655622 3.121582 45 H 4.421343 8.664779 12.603416 6.928499 7.922024 46 H 4.892426 7.452361 10.082122 3.978384 6.234597 47 H 6.760321 10.823907 14.448647 8.405932 9.670271 48 H 7.097917 9.901314 12.328208 6.218992 8.363679 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927292 13.014641 0.000000 10 C 3.206184 2.955333 4.401939 10.344254 0.000000 11 C 2.479799 4.452502 5.824844 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281026 4.147211 11.760416 1.526419 14 C 2.980717 5.377093 6.881298 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074052 4.245546 12.877117 2.557947 17 C 5.434152 3.598442 4.517656 12.113653 2.540579 18 C 1.375804 6.064860 7.816862 6.845027 4.389816 19 C 6.826868 4.960199 4.705573 14.159955 3.846170 20 C 6.768942 4.565540 4.953552 13.457553 3.829731 21 C 6.083417 2.197314 1.321092 12.484088 3.520770 22 C 2.309352 6.452585 7.902828 7.752256 4.739253 23 C 7.345177 5.140466 5.021247 14.397404 4.310279 24 C 2.448508 6.838689 8.751102 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077645 4.057655 26 C 3.734553 7.966536 9.785647 4.820137 6.773422 27 C 2.820570 6.749463 8.844543 4.820504 5.594724 28 C 4.865311 8.866001 10.773629 3.501919 7.877852 29 C 4.202025 7.786028 9.923338 3.501742 6.886309 30 C 5.056064 8.788676 10.840631 2.586256 7.930889 31 C 6.448530 9.942123 12.019685 1.159566 9.250677 32 H 3.318611 4.916887 5.905592 10.905062 2.132820 33 H 3.018100 2.715259 4.196050 9.465017 2.150614 34 H 3.977926 3.295398 3.911182 11.034252 2.194112 35 H 2.727929 5.317471 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765713 10.959803 2.750794 37 H 3.219155 6.383884 7.831068 10.050997 3.485419 38 H 3.790177 2.022802 4.123732 9.716951 1.926986 39 H 5.191717 3.547277 4.890941 11.395006 2.708223 40 H 7.568753 5.763577 5.187659 15.010995 4.704393 41 H 7.498585 5.172759 5.592533 13.845937 4.699424 42 H 6.386917 3.221634 2.148621 13.041254 3.915788 43 H 3.348711 7.281871 8.626980 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325519 4.891235 45 H 4.094920 8.303975 9.957205 5.620078 7.044813 46 H 2.438957 6.066043 8.218906 5.636973 4.839096 47 H 5.828522 9.780607 11.619414 3.483780 8.844218 48 H 4.828578 7.985767 10.188209 3.483552 7.230015 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157109 26 C 6.148111 6.641921 8.275843 6.581950 4.716049 27 C 5.193733 5.855757 7.017967 5.293056 4.109125 28 C 7.334763 7.787339 9.377852 7.640418 5.960101 29 C 6.552106 7.126275 8.283909 6.557423 5.490833 30 C 7.512359 8.003375 9.385781 7.633684 6.287966 31 C 8.884061 9.332904 10.683618 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758294 6.230448 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334657 6.773552 8.533610 6.910626 4.843367 46 H 4.539869 5.300304 6.186469 4.506408 3.702117 47 H 8.272127 8.666208 10.353241 8.623487 6.853538 48 H 7.012098 7.590886 8.540868 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410793 4.182196 6.836699 4.138299 4.804045 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135535 7.347488 5.119591 4.766149 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091992 7.500426 2.474437 9.379333 8.864643 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407859 8.663131 3.750576 10.676647 10.014343 30 C 10.429538 9.877765 4.258803 11.740457 11.245542 31 C 11.772421 11.092407 5.685472 13.067289 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440120 5.704005 34 H 2.948165 4.200757 4.651274 4.234473 5.202708 35 H 4.557748 3.782409 4.045058 5.572969 4.940526 36 H 3.381211 2.936680 5.318398 4.156158 3.786680 37 H 4.560057 4.568752 4.300785 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353318 4.695444 7.065956 4.017538 5.210524 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648487 8.085408 5.858487 5.160681 45 H 9.206243 9.448574 2.733141 10.574161 10.794222 46 H 7.338500 6.552919 2.660272 8.577203 7.901457 47 H 11.206770 11.074432 4.640910 12.568376 12.452179 48 H 9.750500 8.750940 4.615154 10.960858 10.063886 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761438 8.801050 0.000000 24 C 7.896516 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202266 8.122716 0.000000 26 C 8.912039 3.017854 11.033330 1.399103 9.211194 27 C 8.141798 3.764942 9.692280 1.398723 8.032284 28 C 9.995417 4.397584 12.129768 2.417553 10.092143 29 C 9.312809 4.943828 10.918473 2.418304 9.024421 30 C 10.181304 5.202190 12.082173 2.792497 10.010690 31 C 11.436596 6.605410 13.347097 4.219186 11.124039 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662185 3.880041 34 H 2.642331 4.406372 5.187464 5.937634 4.126722 35 H 6.316112 4.846488 5.701579 4.826161 6.494174 36 H 5.972454 5.788612 4.296658 6.344202 6.424802 37 H 6.863818 4.692742 5.909573 5.329488 7.510080 38 H 3.744415 5.590443 5.040293 5.599661 3.221453 39 H 4.668034 7.182963 3.362981 7.318979 4.213238 40 H 4.590018 8.502950 2.156413 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740813 5.273942 42 H 1.077114 6.822409 4.895915 8.238596 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441059 44 H 3.128030 8.504423 5.727309 8.732722 1.077061 45 H 9.000406 2.719282 11.276684 2.156618 9.517779 46 H 7.565631 4.027282 8.792261 2.139469 7.354185 47 H 10.826304 5.055449 13.115513 3.397027 10.980746 48 H 9.686707 5.882198 11.069724 3.398080 9.185987 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702890 5.016358 6.812733 6.247560 7.052042 34 H 6.926220 6.456412 8.163926 7.768415 8.540127 35 H 6.178338 4.575621 7.103830 5.757321 6.927431 36 H 7.654059 6.268872 8.694935 7.498392 8.630631 37 H 6.517176 5.458827 7.590539 6.699464 7.673548 38 H 6.893245 5.305133 7.759362 6.383511 7.540677 39 H 8.694851 6.926546 9.576440 7.997229 9.270040 40 H 11.122619 10.213106 12.353223 11.537715 12.547854 41 H 11.112817 9.388840 12.037332 10.458819 11.743703 42 H 9.189156 8.637875 10.351407 9.863966 10.662936 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824003 8.502854 10.603625 9.387329 10.406502 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318742 0.000000 34 H 9.910125 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278553 4.487975 4.651807 3.448765 40 H 13.901124 4.516158 6.118425 4.701613 6.455987 41 H 12.881684 5.766114 6.551620 6.204150 5.486880 42 H 11.964203 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596275 5.166261 5.904621 44 H 11.432602 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834514 5.858876 6.894048 6.664693 46 H 4.584586 5.546180 4.578801 5.999496 3.685698 47 H 2.667728 8.937565 7.673765 8.976746 8.131355 48 H 2.667348 8.015276 6.767184 8.330980 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977623 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705752 2.493301 4.286134 42 H 6.206935 6.988942 4.556936 5.337543 4.233908 43 H 6.830302 5.665763 6.565529 8.234421 9.341182 44 H 7.102127 8.264603 3.738330 4.569020 6.585345 45 H 7.989616 6.769759 7.381904 9.192470 11.158712 46 H 5.410867 4.803018 4.450107 5.924924 9.460823 47 H 9.690208 8.521563 8.767013 10.624910 13.251729 48 H 7.718284 7.075612 6.509088 7.981496 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468206 4.156292 9.291948 0.000000 45 H 11.550357 9.158253 2.244296 10.207694 0.000000 46 H 8.378549 8.120889 4.776527 7.797392 4.282076 47 H 13.082080 11.137470 4.688804 11.499809 2.448288 48 H 10.402353 10.322877 6.323707 9.440896 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005815382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607653908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1587 757. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003191 -0.000001992 2 9 0.000000415 -0.000003327 -0.000000780 3 9 0.000000153 0.000000018 -0.000000513 4 8 -0.000000202 0.000001371 0.000000653 5 7 -0.000000615 -0.000001662 0.000002963 6 7 0.000000304 0.000000199 -0.000001419 7 7 -0.000000712 -0.000000045 0.000004004 8 7 -0.000000805 -0.000002053 0.000005414 9 7 -0.000000472 0.000004809 0.000000401 10 6 0.000000031 -0.000000297 0.000000025 11 6 0.000000418 -0.000000623 -0.000001897 12 6 -0.000000163 -0.000001846 0.000001351 13 6 0.000000068 -0.000000213 -0.000000092 14 6 0.000000607 0.000001020 -0.000003104 15 6 0.000000452 -0.000001114 -0.000001724 16 6 0.000000144 -0.000001756 -0.000000588 17 6 -0.000000164 0.000001400 0.000000103 18 6 0.000000327 -0.000000640 -0.000001330 19 6 0.000000268 -0.000001685 -0.000000727 20 6 -0.000000141 0.000001485 0.000000054 21 6 -0.000000710 -0.000002979 0.000003610 22 6 0.000000526 -0.000002548 -0.000001651 23 6 0.000000092 -0.000000052 -0.000000386 24 6 0.000000225 0.000000507 -0.000000979 25 6 -0.000001180 -0.000000819 0.000004886 26 6 0.000000155 -0.000000233 -0.000001025 27 6 -0.000000051 0.000002331 -0.000000546 28 6 0.000000069 0.000000863 -0.000000572 29 6 -0.000000268 0.000003462 -0.000000273 30 6 -0.000000195 0.000002736 -0.000000291 31 6 -0.000000043 0.000003950 -0.000000015 32 1 0.000000630 -0.000001809 -0.000002365 33 1 -0.000000244 -0.000001621 0.000001650 34 1 0.000000044 -0.000003170 0.000000782 35 1 0.000000411 0.000002195 -0.000002580 36 1 0.000000606 0.000001337 -0.000003179 37 1 0.000000908 0.000000726 -0.000004419 38 1 -0.000000504 0.000001444 0.000001897 39 1 -0.000000268 0.000002591 0.000000468 40 1 0.000000423 -0.000002907 -0.000001019 41 1 -0.000000230 0.000002759 0.000000237 42 1 -0.000000364 -0.000004168 0.000003035 43 1 0.000000584 -0.000003419 -0.000001705 44 1 -0.000001382 0.000000468 0.000006197 45 1 0.000000415 -0.000001625 -0.000001370 46 1 -0.000000070 0.000002887 -0.000000544 47 1 0.000000176 0.000000346 -0.000000714 48 1 -0.000000333 0.000004899 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 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 0.000000194 RMS 0.000000044 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= -1.82D-12 DEPred=-2.15D-12 R= 8.47D-01 Trust test= 8.47D-01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00094 0.00248 0.00345 0.00390 0.00627 Eigenvalues --- 0.00815 0.00995 0.01273 0.01416 0.01608 Eigenvalues --- 0.01708 0.01866 0.01922 0.02114 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02242 0.02257 0.02267 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02537 0.02578 0.02740 0.03252 0.04009 Eigenvalues --- 0.04884 0.05004 0.05141 0.05209 0.05570 Eigenvalues --- 0.05670 0.05744 0.06031 0.06367 0.06445 Eigenvalues --- 0.07523 0.08181 0.08630 0.09350 0.12544 Eigenvalues --- 0.14787 0.15255 0.15574 0.15963 0.15977 Eigenvalues --- 0.15988 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16020 0.16043 0.16071 0.16502 0.17098 Eigenvalues --- 0.17916 0.19540 0.20401 0.21855 0.22168 Eigenvalues --- 0.22537 0.22847 0.23104 0.23926 0.24058 Eigenvalues --- 0.24256 0.24481 0.24731 0.24973 0.25071 Eigenvalues --- 0.25260 0.25865 0.26138 0.26996 0.27782 Eigenvalues --- 0.28427 0.29431 0.29748 0.30093 0.31793 Eigenvalues --- 0.32698 0.33161 0.34104 0.34631 0.34970 Eigenvalues --- 0.34993 0.35043 0.35298 0.35359 0.35851 Eigenvalues --- 0.35933 0.35948 0.35979 0.36025 0.36062 Eigenvalues --- 0.36149 0.36331 0.36465 0.36505 0.36819 Eigenvalues --- 0.37566 0.41266 0.41847 0.42306 0.42949 Eigenvalues --- 0.43518 0.44987 0.45429 0.46301 0.46880 Eigenvalues --- 0.47163 0.47402 0.47970 0.48126 0.48339 Eigenvalues --- 0.48641 0.49724 0.50018 0.51557 0.52380 Eigenvalues --- 0.53520 0.53824 0.55818 0.57428 0.61325 Eigenvalues --- 0.65715 0.66671 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.91379433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22007 0.77993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 -0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07564 0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 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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 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000007 0.000004 NO Predicted change in Energy=-6.952063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564379 2.599743 2 9 0 -3.557549 -0.955308 1.729926 3 9 0 -6.923245 -0.957191 -1.512701 4 8 0 -0.782805 0.323101 -1.210246 5 7 0 -2.190552 1.985936 0.815604 6 7 0 1.565211 -1.041312 0.233664 7 7 0 -1.982727 2.729268 -0.292243 8 7 0 -3.806391 3.454605 0.811085 9 7 0 8.667102 0.760885 -1.745549 10 6 0 -1.503992 -0.181537 -0.113310 11 6 0 -0.863007 -1.542943 0.272740 12 6 0 -1.380971 0.814009 1.059726 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470672 -0.935654 15 6 0 0.493457 -1.360922 0.887018 16 6 0 -3.929609 -0.773158 0.442978 17 6 0 -3.407211 -0.213262 -1.795954 18 6 0 2.658375 -0.932554 1.061915 19 6 0 -5.260544 -0.969102 0.133825 20 6 0 -4.733949 -0.399375 -2.159469 21 6 0 -3.286354 2.421590 1.449619 22 6 0 2.399050 -1.179723 2.382771 23 6 0 -5.637135 -0.774503 -1.182897 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976783 3.597029 -0.247061 26 6 0 5.120954 -0.528532 1.253777 27 6 0 4.037086 -0.265661 -0.881599 28 6 0 6.333033 -0.185156 0.687671 29 6 0 5.244465 0.078335 -1.459406 30 6 0 6.401145 0.120766 -0.675780 31 6 0 7.651174 0.474075 -1.265733 32 1 0 -1.516319 -1.984650 1.025792 33 1 0 -0.338651 1.115814 1.145261 34 1 0 -1.705260 0.377014 1.998950 35 1 0 -0.101528 -2.047641 -1.677065 36 1 0 -1.756193 -2.607060 -1.386140 37 1 0 -0.393822 -3.444339 -0.632722 38 1 0 -1.026854 1.259209 -1.300688 39 1 0 -2.679467 0.074663 -2.539643 40 1 0 -5.971752 -1.258836 0.891607 41 1 0 -5.066913 -0.258241 -3.176688 42 1 0 -3.653777 1.967932 2.354809 43 1 0 3.073763 -1.158463 3.221040 44 1 0 -3.098799 4.356369 -1.001101 45 1 0 5.085983 -0.768474 2.306847 46 1 0 3.137375 -0.300066 -1.477290 47 1 0 7.227810 -0.154525 1.292079 48 1 0 5.298364 0.314789 -2.512191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518640 4.240064 6.279779 0.000000 5 N 4.941212 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666646 3.075659 4.858872 7 N 5.852262 4.488356 6.283965 2.841158 1.350206 8 N 7.008602 4.511489 5.880366 4.799392 2.183562 9 N 9.328481 12.824444 15.686457 9.475176 11.222696 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543379 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140886 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251757 9.921527 4.310581 5.664835 19 C 6.520933 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399347 5.780871 4.212634 1.338862 22 C 1.710311 5.996469 10.105909 5.029161 5.791534 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626102 11.066797 5.110369 6.666149 25 C 6.972019 4.996954 6.157705 4.057076 2.083995 26 C 4.692372 8.702028 12.365269 6.453764 7.744203 27 C 4.963143 8.060655 11.000243 4.866827 6.836202 28 C 6.063410 9.975121 13.459813 7.382111 8.796676 29 C 6.277319 9.418902 12.211811 6.037382 8.005878 30 C 6.748412 10.301503 13.394096 7.206646 8.917418 31 C 8.171194 11.689850 14.646611 8.435513 10.172377 32 H 2.788438 2.392064 6.060896 3.296001 4.032906 33 H 3.236824 3.872039 7.397228 2.524694 2.072516 34 H 3.184692 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974421 6.910276 2.510473 5.181425 36 H 4.820697 3.960181 5.425542 3.092615 5.111943 37 H 3.909471 4.667607 7.042275 3.831247 5.900320 38 H 5.131437 4.526933 6.302761 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892259 40 H 6.938963 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408159 42 H 5.648165 2.990832 5.848367 4.863904 2.123795 43 H 2.442501 6.799926 11.062955 6.058419 6.586834 44 H 7.925244 5.990232 6.566737 4.655622 3.121582 45 H 4.421344 8.664779 12.603417 6.928503 7.922029 46 H 4.892425 7.452355 10.082120 3.978375 6.234579 47 H 6.760321 10.823906 14.448648 8.405933 9.670271 48 H 7.097917 9.901309 12.328205 6.218984 8.363661 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927282 13.014628 0.000000 10 C 3.206183 2.955332 4.401940 10.344250 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578349 2.420361 3.594055 10.432457 1.543457 13 C 4.636147 3.281025 4.147213 11.760413 1.526419 14 C 2.980719 5.377093 6.881300 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074050 4.245547 12.877115 2.557947 17 C 5.434151 3.598442 4.517660 12.113652 2.540579 18 C 1.375804 6.064859 7.816859 6.845027 4.389815 19 C 6.826867 4.960197 4.705574 14.159952 3.846170 20 C 6.768942 4.565540 4.953556 13.457552 3.829731 21 C 6.083413 2.197314 1.321092 12.484076 3.520771 22 C 2.309352 6.452587 7.902828 7.752256 4.739254 23 C 7.345177 5.140464 5.021250 14.397403 4.310279 24 C 2.448508 6.838685 8.751096 5.378752 5.505909 25 C 6.509609 1.320303 1.352112 12.077634 4.057655 26 C 3.734553 7.966538 9.785645 4.820137 6.773422 27 C 2.820570 6.749451 8.844529 4.820504 5.594719 28 C 4.865311 8.866000 10.773626 3.501919 7.877851 29 C 4.202024 7.786014 9.923322 3.501742 6.886303 30 C 5.056064 8.788668 10.840620 2.586256 7.930886 31 C 6.448530 9.942114 12.019673 1.159566 9.250674 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018094 2.715259 4.196050 9.465007 2.150613 34 H 3.977921 3.295398 3.911182 11.034243 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452002 6.765715 10.959805 2.750794 37 H 3.219157 6.383883 7.831069 10.051002 3.485419 38 H 3.790176 2.022802 4.123733 9.716945 1.926986 39 H 5.191716 3.547278 4.890945 11.395004 2.708223 40 H 7.568752 5.763574 5.187659 15.010993 4.704393 41 H 7.498585 5.172759 5.592538 13.845937 4.699424 42 H 6.386912 3.221634 2.148621 13.041241 3.915790 43 H 3.348711 7.281874 8.626980 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325508 4.891234 45 H 4.094919 8.303983 9.957209 5.620078 7.044815 46 H 2.438957 6.066024 8.218887 5.636973 4.839088 47 H 5.828522 9.780610 11.619413 3.483780 8.844219 48 H 4.828578 7.985748 10.188188 3.483552 7.230008 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400773 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994421 5.376884 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544370 6.993958 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641920 8.275843 6.581949 4.716049 27 C 5.193733 5.855747 7.017964 5.293060 4.109125 28 C 7.334763 7.787336 9.377852 7.640417 5.960101 29 C 6.552106 7.126264 8.283905 6.557427 5.490832 30 C 7.512359 8.003368 9.385779 7.633686 6.287966 31 C 8.884061 9.332896 10.683616 8.931556 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885730 40 H 5.153929 5.039863 3.415770 5.640808 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329782 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334657 6.773555 8.533612 6.910623 4.843366 46 H 4.539869 5.300289 6.186464 4.506414 3.702117 47 H 8.272127 8.666208 10.353241 8.623486 6.853537 48 H 7.012097 7.590872 8.540862 6.864700 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182199 6.836695 4.138300 4.804048 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083571 25 C 4.525767 4.135536 7.347486 5.119589 4.766149 26 C 9.090101 9.062553 2.502867 10.451024 10.430055 27 C 8.091989 7.500423 2.474437 9.379330 8.864642 28 C 10.282385 10.051942 3.768524 11.633243 11.429356 29 C 9.407855 8.663129 3.750576 10.676644 10.014341 30 C 10.429535 9.877764 4.258803 11.740455 11.245541 31 C 11.772418 11.092405 5.685472 13.067287 12.448010 32 H 2.762490 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948165 4.200757 4.651270 4.234474 5.202709 35 H 4.557751 3.782410 4.045058 5.572972 4.940528 36 H 3.381214 2.936678 5.318398 4.156162 3.786679 37 H 4.560058 4.568751 4.300787 5.513563 5.517197 38 H 3.949287 2.842456 4.895573 4.994730 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695449 7.065951 4.017541 5.210529 43 H 7.544091 8.250252 2.210294 8.889737 9.512436 44 H 5.393297 4.648487 8.085406 5.858484 5.160681 45 H 9.206244 9.448576 2.733141 10.574162 10.794224 46 H 7.338495 6.552915 2.660272 8.577200 7.901453 47 H 11.206770 11.074434 4.640910 12.568376 12.452181 48 H 9.750495 8.750936 4.615154 10.960855 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896509 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202265 8.122712 0.000000 26 C 8.912037 3.017854 11.033331 1.399103 9.211196 27 C 8.141785 3.764942 9.692278 1.398723 8.032271 28 C 9.995413 4.397585 12.129768 2.417553 10.092141 29 C 9.312794 4.943827 10.918471 2.418304 9.024406 30 C 10.181294 5.202190 12.082172 2.792497 10.010681 31 C 11.436584 6.605410 13.347096 4.219186 11.124028 32 H 4.767347 4.221305 4.829481 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662179 3.880042 34 H 2.642331 4.406371 5.187465 5.937628 4.126722 35 H 6.316113 4.846487 5.701582 4.826162 6.494175 36 H 5.972457 5.788612 4.296660 6.344203 6.424801 37 H 6.863818 4.692741 5.909573 5.329491 7.510079 38 H 3.744416 5.590446 5.040292 5.599660 3.221453 39 H 4.668038 7.182965 3.362981 7.318979 4.213240 40 H 4.590019 8.502949 2.156412 9.959694 5.817717 41 H 5.635122 9.354001 2.137026 9.740813 5.273943 42 H 1.077114 6.822407 4.895919 8.238589 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441062 44 H 3.128030 8.504425 5.727307 8.732718 1.077061 45 H 9.000409 2.719283 11.276685 2.156618 9.517787 46 H 7.565613 4.027282 8.792258 2.139469 7.354165 47 H 10.826303 5.055449 13.115514 3.397027 10.980748 48 H 9.686688 5.882198 11.069722 3.398080 9.185967 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702889 5.016344 6.812729 6.247547 7.052033 34 H 6.926218 6.456402 8.163923 7.768404 8.540120 35 H 6.178337 4.575624 7.103830 5.757325 6.927432 36 H 7.654058 6.268875 8.694935 7.498395 8.630633 37 H 6.517175 5.458835 7.590539 6.699472 7.673553 38 H 6.893248 5.305125 7.759362 6.383502 7.540672 39 H 8.694852 6.926544 9.576441 7.997226 9.270040 40 H 11.122618 10.213103 12.353222 11.537712 12.547852 41 H 11.112818 9.388838 12.037333 10.458817 11.743703 42 H 9.189153 8.637862 10.351402 9.863951 10.662925 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824005 8.502840 10.603624 9.387314 10.406493 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370306 3.318743 0.000000 34 H 9.910117 2.561288 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512885 1.770736 37 H 8.970877 2.478177 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544966 3.482256 3.454438 39 H 10.416551 4.278552 4.487976 4.651808 3.448766 40 H 13.901122 4.516158 6.118425 4.701613 6.455990 41 H 12.881684 5.766112 6.551621 6.204151 5.486882 42 H 11.964191 4.685928 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596277 5.166260 5.904620 44 H 11.432592 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834514 5.858881 6.894049 6.664690 46 H 4.584586 5.546180 4.578783 5.999483 3.685705 47 H 2.667728 8.937565 7.673764 8.976744 8.131353 48 H 2.667348 8.015277 6.767167 8.330967 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061804 4.609110 2.381026 0.000000 40 H 4.977627 6.181691 5.966466 4.938707 0.000000 41 H 4.436652 6.201675 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337547 4.233911 43 H 6.830301 5.665762 6.565533 8.234423 9.341181 44 H 7.102126 8.264602 3.738330 4.569022 6.585342 45 H 7.989613 6.769755 7.381910 9.192473 11.158712 46 H 5.410873 4.803031 4.450094 5.924919 9.460819 47 H 9.690206 8.521562 8.767016 10.624912 13.251729 48 H 7.718288 7.075623 6.509075 7.981492 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392879 7.468902 0.000000 44 H 5.468206 4.156292 9.291951 0.000000 45 H 11.550359 9.158255 2.244297 10.207703 0.000000 46 H 8.378547 8.120872 4.776526 7.797372 4.282076 47 H 13.082082 11.137467 4.688805 11.499813 2.448288 48 H 10.402351 10.322859 6.323706 9.440875 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007285622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609124152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003257 -0.000002027 2 9 0.000000391 -0.000003338 -0.000000846 3 9 0.000000092 0.000000007 -0.000000534 4 8 -0.000000219 0.000001394 0.000000637 5 7 -0.000000408 -0.000001810 0.000002961 6 7 0.000000273 0.000000121 -0.000001364 7 7 -0.000000907 -0.000000192 0.000004007 8 7 -0.000000935 -0.000002125 0.000004945 9 7 -0.000000374 0.000004829 0.000000358 10 6 -0.000000007 -0.000000288 0.000000030 11 6 0.000000453 -0.000000612 -0.000001812 12 6 -0.000000178 -0.000001796 0.000001335 13 6 0.000000013 -0.000000221 -0.000000143 14 6 0.000000600 0.000001012 -0.000003084 15 6 0.000000442 -0.000001046 -0.000001751 16 6 0.000000281 -0.000001729 -0.000000539 17 6 -0.000000116 0.000001404 0.000000170 18 6 0.000000347 -0.000000653 -0.000001346 19 6 0.000000270 -0.000001709 -0.000000656 20 6 -0.000000079 0.000001513 0.000000007 21 6 -0.000000574 -0.000002874 0.000003619 22 6 0.000000532 -0.000002479 -0.000001676 23 6 0.000000073 -0.000000055 -0.000000419 24 6 0.000000150 0.000000489 -0.000000990 25 6 -0.000001147 -0.000000494 0.000005237 26 6 0.000000293 -0.000000185 -0.000001043 27 6 -0.000000019 0.000002343 -0.000000607 28 6 0.000000093 0.000000913 -0.000000718 29 6 -0.000000163 0.000003449 -0.000000211 30 6 -0.000000091 0.000002740 -0.000000259 31 6 -0.000000374 0.000003860 0.000000124 32 1 0.000000642 -0.000001806 -0.000002388 33 1 -0.000000257 -0.000001627 0.000001650 34 1 0.000000041 -0.000003161 0.000000783 35 1 0.000000419 0.000002201 -0.000002596 36 1 0.000000598 0.000001333 -0.000003187 37 1 0.000000910 0.000000720 -0.000004424 38 1 -0.000000503 0.000001421 0.000001896 39 1 -0.000000284 0.000002602 0.000000477 40 1 0.000000408 -0.000002921 -0.000001007 41 1 -0.000000243 0.000002764 0.000000238 42 1 -0.000000402 -0.000004220 0.000003118 43 1 0.000000603 -0.000003407 -0.000001673 44 1 -0.000001369 0.000000413 0.000006233 45 1 0.000000394 -0.000001612 -0.000001331 46 1 -0.000000069 0.000002866 -0.000000547 47 1 0.000000107 0.000000359 -0.000000728 48 1 -0.000000348 0.000004865 0.000000081 ------------------------------------------------------------------- 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 0.000000109 RMS 0.000000016 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= -3.05D-11 DEPred=-6.95D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00094 0.00230 0.00333 0.00360 0.00618 Eigenvalues --- 0.00824 0.00995 0.01284 0.01407 0.01608 Eigenvalues --- 0.01718 0.01865 0.01922 0.02114 0.02122 Eigenvalues --- 0.02180 0.02188 0.02205 0.02225 0.02231 Eigenvalues --- 0.02236 0.02243 0.02257 0.02265 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02333 0.02488 Eigenvalues --- 0.02537 0.02579 0.02743 0.03254 0.04029 Eigenvalues --- 0.04896 0.05015 0.05146 0.05241 0.05577 Eigenvalues --- 0.05672 0.05746 0.06025 0.06392 0.06461 Eigenvalues --- 0.07537 0.08201 0.08612 0.09371 0.12578 Eigenvalues --- 0.14868 0.15291 0.15570 0.15961 0.15981 Eigenvalues --- 0.15990 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16020 0.16044 0.16076 0.16508 0.17105 Eigenvalues --- 0.17980 0.19555 0.20561 0.21903 0.22179 Eigenvalues --- 0.22626 0.22870 0.23106 0.23958 0.24046 Eigenvalues --- 0.24250 0.24504 0.24735 0.24978 0.25072 Eigenvalues --- 0.25255 0.25861 0.26144 0.27070 0.27894 Eigenvalues --- 0.28467 0.29445 0.29838 0.30223 0.31967 Eigenvalues --- 0.32746 0.33207 0.34113 0.34637 0.34970 Eigenvalues --- 0.34995 0.35043 0.35312 0.35365 0.35847 Eigenvalues --- 0.35935 0.35945 0.35983 0.36027 0.36062 Eigenvalues --- 0.36149 0.36313 0.36460 0.36507 0.36841 Eigenvalues --- 0.37604 0.41312 0.41888 0.42352 0.42953 Eigenvalues --- 0.43523 0.45018 0.45580 0.46301 0.46892 Eigenvalues --- 0.47119 0.47407 0.47938 0.48140 0.48338 Eigenvalues --- 0.48608 0.49721 0.50039 0.51588 0.52440 Eigenvalues --- 0.53525 0.53812 0.55803 0.57439 0.61499 Eigenvalues --- 0.65733 0.66686 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.01415346D-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: 0.91253 0.08747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.942850D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564375 2.599745 2 9 0 -3.557551 -0.955312 1.729925 3 9 0 -6.923243 -0.957192 -1.512705 4 8 0 -0.782805 0.323103 -1.210243 5 7 0 -2.190554 1.985936 0.815605 6 7 0 1.565211 -1.041312 0.233665 7 7 0 -1.982727 2.729269 -0.292240 8 7 0 -3.806394 3.454605 0.811085 9 7 0 8.667103 0.760881 -1.745552 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542943 0.272742 12 6 0 -1.380973 0.814009 1.059729 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470670 -0.935653 15 6 0 0.493458 -1.360921 0.887019 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213260 -1.795954 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399374 -2.159470 21 6 0 -3.286358 2.421589 1.449618 22 6 0 2.399051 -1.179720 2.382772 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955789 -0.572924 0.480534 25 6 0 -2.976784 3.597030 -0.247059 26 6 0 5.120955 -0.528532 1.253776 27 6 0 4.037086 -0.265662 -0.881600 28 6 0 6.333034 -0.185157 0.687669 29 6 0 5.244465 0.078333 -1.459408 30 6 0 6.401146 0.120764 -0.675782 31 6 0 7.651174 0.474071 -1.265736 32 1 0 -1.516319 -1.984650 1.025793 33 1 0 -0.338654 1.115815 1.145265 34 1 0 -1.705263 0.377014 1.998952 35 1 0 -0.101528 -2.047639 -1.677063 36 1 0 -1.756193 -2.607060 -1.386138 37 1 0 -0.393821 -3.444338 -0.632721 38 1 0 -1.026854 1.259211 -1.300685 39 1 0 -2.679466 0.074666 -2.539641 40 1 0 -5.971752 -1.258840 0.891603 41 1 0 -5.066911 -0.258239 -3.176690 42 1 0 -3.653783 1.967930 2.354808 43 1 0 3.073763 -1.158458 3.221041 44 1 0 -3.098798 4.356370 -1.001099 45 1 0 5.085984 -0.768473 2.306847 46 1 0 3.137375 -0.300067 -1.477291 47 1 0 7.227811 -0.154526 1.292077 48 1 0 5.298364 0.314785 -2.512193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941210 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075659 4.858874 7 N 5.852259 4.488358 6.283967 2.841158 1.350206 8 N 7.008601 4.511491 5.880366 4.799391 2.183562 9 N 9.328481 12.824446 15.686455 9.475176 11.222700 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996471 10.105910 5.029159 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066797 5.110368 6.666151 25 C 6.972017 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702030 12.365270 6.453763 7.744205 27 C 4.963143 8.060657 11.000242 4.866826 6.836205 28 C 6.063410 9.975124 13.459813 7.382110 8.796679 29 C 6.277319 9.418904 12.211809 6.037382 8.005882 30 C 6.748412 10.301505 13.394095 7.206645 8.917422 31 C 8.171194 11.689852 14.646609 8.435513 10.172381 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236820 3.872040 7.397228 2.524694 2.072516 34 H 3.184692 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910274 2.510474 5.181424 36 H 4.820698 3.960178 5.425541 3.092617 5.111943 37 H 3.909472 4.667605 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648166 2.990833 5.848364 4.863904 2.123795 43 H 2.442501 6.799928 11.062956 6.058417 6.586833 44 H 7.925242 5.990234 6.566740 4.655621 3.121582 45 H 4.421344 8.664781 12.603417 6.928502 7.922031 46 H 4.892425 7.452356 10.082118 3.978375 6.234582 47 H 6.760321 10.823909 14.448648 8.405932 9.670274 48 H 7.097917 9.901310 12.328203 6.218984 8.363665 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927284 13.014632 0.000000 10 C 3.206183 2.955332 4.401940 10.344251 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432461 1.543457 13 C 4.636147 3.281026 4.147213 11.760413 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877115 2.557947 17 C 5.434151 3.598442 4.517658 12.113650 2.540579 18 C 1.375804 6.064859 7.816861 6.845027 4.389815 19 C 6.826867 4.960200 4.705575 14.159952 3.846170 20 C 6.768942 4.565541 4.953554 13.457550 3.829731 21 C 6.083415 2.197314 1.321092 12.484081 3.520770 22 C 2.309352 6.452585 7.902829 7.752256 4.739254 23 C 7.345177 5.140466 5.021249 14.397402 4.310279 24 C 2.448508 6.838686 8.751099 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077637 4.057655 26 C 3.734553 7.966538 9.785648 4.820137 6.773422 27 C 2.820570 6.749452 8.844532 4.820504 5.594720 28 C 4.865311 8.866001 10.773629 3.501919 7.877852 29 C 4.202024 7.786016 9.923326 3.501742 6.886304 30 C 5.056064 8.788670 10.840624 2.586256 7.930887 31 C 6.448530 9.942116 12.019677 1.159566 9.250675 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018097 2.715259 4.196050 9.465012 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790176 2.022802 4.123732 9.716945 1.926986 39 H 5.191716 3.547277 4.890943 11.395002 2.708223 40 H 7.568752 5.763577 5.187661 15.010994 4.704393 41 H 7.498584 5.172760 5.592536 13.845934 4.699424 42 H 6.386915 3.221634 2.148621 13.041248 3.915789 43 H 3.348711 7.281872 8.626981 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325509 4.891234 45 H 4.094919 8.303982 9.957212 5.620078 7.044815 46 H 2.438957 6.066026 8.218890 5.636973 4.839089 47 H 5.828522 9.780610 11.619417 3.483780 8.844220 48 H 4.828578 7.985751 10.188192 3.483552 7.230009 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993958 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641923 8.275844 6.581949 4.716049 27 C 5.193733 5.855750 7.017964 5.293058 4.109125 28 C 7.334763 7.787339 9.377852 7.640416 5.960101 29 C 6.552106 7.126268 8.283905 6.557426 5.490833 30 C 7.512359 8.003372 9.385779 7.633685 6.287966 31 C 8.884061 9.332900 10.683616 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560949 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329782 7.130540 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334657 6.773558 8.533612 6.910622 4.843367 46 H 4.539869 5.300293 6.186464 4.506413 3.702117 47 H 8.272127 8.666211 10.353242 8.623485 6.853537 48 H 7.012097 7.590876 8.540862 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836697 4.138300 4.804046 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525769 4.135535 7.347486 5.119591 4.766149 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091989 7.500422 2.474437 9.379331 8.864640 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407856 8.663127 3.750576 10.676644 10.014340 30 C 10.429536 9.877763 4.258803 11.740455 11.245540 31 C 11.772419 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631108 5.440120 5.704005 34 H 2.948165 4.200757 4.651273 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940526 36 H 3.381211 2.936679 5.318398 4.156159 3.786679 37 H 4.560057 4.568752 4.300786 5.513562 5.517197 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353319 4.695446 7.065955 4.017540 5.210526 43 H 7.544092 8.250252 2.210294 8.889739 9.512436 44 H 5.393299 4.648487 8.085406 5.858487 5.160682 45 H 9.206245 9.448575 2.733140 10.574163 10.794223 46 H 7.338495 6.552914 2.660272 8.577199 7.901452 47 H 11.206771 11.074433 4.640910 12.568377 12.452180 48 H 9.750495 8.750935 4.615154 10.960854 10.063881 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896513 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202266 8.122713 0.000000 26 C 8.912041 3.017854 11.033331 1.399103 9.211197 27 C 8.141789 3.764942 9.692277 1.398723 8.032272 28 C 9.995418 4.397585 12.129768 2.417553 10.092143 29 C 9.312798 4.943827 10.918470 2.418304 9.024408 30 C 10.181299 5.202190 12.082171 2.792497 10.010684 31 C 11.436589 6.605410 13.347095 4.219186 11.124031 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662182 3.880042 34 H 2.642331 4.406374 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701579 4.826161 6.494174 36 H 5.972455 5.788612 4.296659 6.344202 6.424801 37 H 6.863818 4.692741 5.909573 5.329489 7.510079 38 H 3.744415 5.590443 5.040293 5.599659 3.221452 39 H 4.668036 7.182963 3.362981 7.318977 4.213239 40 H 4.590020 8.502951 2.156413 9.959695 5.817720 41 H 5.635119 9.354000 2.137026 9.740812 5.273942 42 H 1.077115 6.822410 4.895917 8.238594 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441060 44 H 3.128030 8.504423 5.727309 8.732718 1.077061 45 H 9.000413 2.719283 11.276685 2.156618 9.517787 46 H 7.565616 4.027282 8.792256 2.139469 7.354167 47 H 10.826307 5.055449 13.115514 3.397027 10.980750 48 H 9.686693 5.882198 11.069720 3.398080 9.185969 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702892 5.016349 6.812733 6.247552 7.052038 34 H 6.926222 6.456406 8.163927 7.768409 8.540125 35 H 6.178336 4.575623 7.103829 5.757324 6.927431 36 H 7.654057 6.268874 8.694934 7.498394 8.630632 37 H 6.517173 5.458833 7.590537 6.699469 7.673551 38 H 6.893247 5.305125 7.759361 6.383503 7.540672 39 H 8.694851 6.926542 9.576439 7.997224 9.270038 40 H 11.122620 10.213104 12.353223 11.537713 12.547853 41 H 11.112817 9.388836 12.037331 10.458815 11.743701 42 H 9.189158 8.637867 10.351408 9.863957 10.662931 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824005 8.502841 10.603625 9.387316 10.406494 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370311 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544966 3.482256 3.454438 39 H 10.416549 4.278553 4.487976 4.651807 3.448765 40 H 13.901123 4.516159 6.118425 4.701613 6.455988 41 H 12.881681 5.766113 6.551621 6.204151 5.486880 42 H 11.964197 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596276 5.166263 5.904620 44 H 11.432593 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834514 5.858883 6.894053 6.664689 46 H 4.584586 5.546180 4.578788 5.999487 3.685704 47 H 2.667728 8.937565 7.673767 8.976749 8.131352 48 H 2.667348 8.015277 6.767172 8.330972 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337544 4.233910 43 H 6.830301 5.665762 6.565530 8.234421 9.341183 44 H 7.102127 8.264602 3.738329 4.569020 6.585345 45 H 7.989613 6.769754 7.381908 9.192472 11.158714 46 H 5.410872 4.803028 4.450094 5.924918 9.460819 47 H 9.690206 8.521560 8.767015 10.624911 13.251730 48 H 7.718287 7.075620 6.509076 7.981490 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468905 0.000000 44 H 5.468206 4.156292 9.291948 0.000000 45 H 11.550358 9.158260 2.244297 10.207702 0.000000 46 H 8.378545 8.120876 4.776526 7.797373 4.282076 47 H 13.082080 11.137473 4.688805 11.499813 2.448288 48 H 10.402348 10.322864 6.323706 9.440877 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006593113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608431646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 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 0.000000636 -0.000003269 -0.000002028 2 9 0.000000394 -0.000003330 -0.000000842 3 9 0.000000095 0.000000009 -0.000000526 4 8 -0.000000245 0.000001384 0.000000629 5 7 -0.000000490 -0.000001752 0.000002951 6 7 0.000000258 0.000000132 -0.000001376 7 7 -0.000000841 -0.000000248 0.000003956 8 7 -0.000000918 -0.000002153 0.000004979 9 7 -0.000000400 0.000004821 0.000000373 10 6 -0.000000001 -0.000000300 0.000000040 11 6 0.000000451 -0.000000601 -0.000001817 12 6 -0.000000191 -0.000001787 0.000001335 13 6 0.000000005 -0.000000214 -0.000000159 14 6 0.000000601 0.000001013 -0.000003092 15 6 0.000000462 -0.000001040 -0.000001750 16 6 0.000000302 -0.000001714 -0.000000556 17 6 -0.000000092 0.000001394 0.000000210 18 6 0.000000333 -0.000000654 -0.000001375 19 6 0.000000272 -0.000001705 -0.000000650 20 6 -0.000000067 0.000001514 0.000000001 21 6 -0.000000568 -0.000002881 0.000003661 22 6 0.000000536 -0.000002487 -0.000001640 23 6 0.000000060 -0.000000058 -0.000000418 24 6 0.000000164 0.000000496 -0.000000989 25 6 -0.000001172 -0.000000501 0.000005274 26 6 0.000000270 -0.000000198 -0.000001030 27 6 -0.000000037 0.000002334 -0.000000591 28 6 0.000000091 0.000000908 -0.000000692 29 6 -0.000000185 0.000003454 -0.000000228 30 6 -0.000000115 0.000002737 -0.000000249 31 6 -0.000000283 0.000003890 0.000000077 32 1 0.000000644 -0.000001808 -0.000002388 33 1 -0.000000260 -0.000001630 0.000001648 34 1 0.000000047 -0.000003154 0.000000773 35 1 0.000000413 0.000002196 -0.000002588 36 1 0.000000606 0.000001333 -0.000003184 37 1 0.000000910 0.000000720 -0.000004424 38 1 -0.000000500 0.000001426 0.000001895 39 1 -0.000000286 0.000002596 0.000000470 40 1 0.000000404 -0.000002916 -0.000001010 41 1 -0.000000245 0.000002760 0.000000233 42 1 -0.000000390 -0.000004204 0.000003100 43 1 0.000000602 -0.000003412 -0.000001675 44 1 -0.000001365 0.000000419 0.000006210 45 1 0.000000395 -0.000001618 -0.000001342 46 1 -0.000000076 0.000002868 -0.000000546 47 1 0.000000123 0.000000354 -0.000000724 48 1 -0.000000344 0.000004874 0.000000075 ------------------------------------------------------------------- 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 0.000000088 RMS 0.000000015 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 Trust test= 0.00D+00 RLast= 7.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00243 0.00349 0.00363 0.00623 Eigenvalues --- 0.00819 0.00994 0.01275 0.01408 0.01609 Eigenvalues --- 0.01711 0.01865 0.01925 0.02114 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02243 0.02257 0.02265 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02537 0.02579 0.02741 0.03253 0.04015 Eigenvalues --- 0.04899 0.05017 0.05145 0.05231 0.05575 Eigenvalues --- 0.05671 0.05745 0.06027 0.06363 0.06459 Eigenvalues --- 0.07530 0.08209 0.08630 0.09359 0.12563 Eigenvalues --- 0.14824 0.15281 0.15573 0.15966 0.15978 Eigenvalues --- 0.15988 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16020 0.16045 0.16073 0.16499 0.17100 Eigenvalues --- 0.17942 0.19591 0.20417 0.21879 0.22173 Eigenvalues --- 0.22569 0.22859 0.23106 0.23944 0.24043 Eigenvalues --- 0.24265 0.24488 0.24736 0.24977 0.25070 Eigenvalues --- 0.25263 0.25867 0.26159 0.27021 0.27837 Eigenvalues --- 0.28435 0.29432 0.29786 0.30151 0.31852 Eigenvalues --- 0.32764 0.33216 0.34113 0.34635 0.34971 Eigenvalues --- 0.34997 0.35045 0.35301 0.35377 0.35850 Eigenvalues --- 0.35934 0.35946 0.35981 0.36026 0.36062 Eigenvalues --- 0.36152 0.36309 0.36458 0.36505 0.36846 Eigenvalues --- 0.37613 0.41344 0.41903 0.42348 0.42954 Eigenvalues --- 0.43526 0.45003 0.45473 0.46304 0.46887 Eigenvalues --- 0.47126 0.47400 0.47954 0.48148 0.48337 Eigenvalues --- 0.48590 0.49780 0.50017 0.51572 0.52424 Eigenvalues --- 0.53540 0.53813 0.55778 0.57427 0.61445 Eigenvalues --- 0.65722 0.66642 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.81443417D-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= 9.26312084D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 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0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.864901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564396 2.599745 2 9 0 -3.557548 -0.955292 1.729932 3 9 0 -6.923248 -0.957186 -1.512690 4 8 0 -0.782804 0.323086 -1.210253 5 7 0 -2.190540 1.985938 0.815590 6 7 0 1.565207 -1.041316 0.233668 7 7 0 -1.982716 2.729261 -0.292261 8 7 0 -3.806372 3.454614 0.811070 9 7 0 8.667089 0.760921 -1.745542 10 6 0 -1.503990 -0.181543 -0.113313 11 6 0 -0.863010 -1.542950 0.272743 12 6 0 -1.380962 0.814009 1.059718 13 6 0 -2.968603 -0.394069 -0.487073 14 6 0 -0.774519 -2.470684 -0.935646 15 6 0 0.493455 -1.360930 0.887021 16 6 0 -3.929609 -0.773150 0.442983 17 6 0 -3.407212 -0.213274 -1.795954 18 6 0 2.658372 -0.932562 1.061918 19 6 0 -5.260545 -0.969091 0.133834 20 6 0 -4.733951 -0.399384 -2.159465 21 6 0 -3.286337 2.421600 1.449607 22 6 0 2.399049 -1.179738 2.382773 23 6 0 -5.637138 -0.774500 -1.182890 24 6 0 3.955784 -0.572925 0.480537 25 6 0 -2.976767 3.597028 -0.247081 26 6 0 5.120956 -0.528564 1.253773 27 6 0 4.037073 -0.265623 -0.881588 28 6 0 6.333032 -0.185179 0.687668 29 6 0 5.244450 0.078383 -1.459394 30 6 0 6.401136 0.120784 -0.675775 31 6 0 7.651162 0.474102 -1.265727 32 1 0 -1.516324 -1.984651 1.025797 33 1 0 -0.338641 1.115810 1.145248 34 1 0 -1.705251 0.377020 1.998944 35 1 0 -0.101530 -2.047659 -1.677058 36 1 0 -1.756198 -2.607071 -1.386133 37 1 0 -0.393832 -3.444352 -0.632709 38 1 0 -1.026850 1.259194 -1.300701 39 1 0 -2.679468 0.074642 -2.539646 40 1 0 -5.971753 -1.258816 0.891619 41 1 0 -5.066916 -0.258257 -3.176686 42 1 0 -3.653759 1.967950 2.354802 43 1 0 3.073763 -1.158480 3.221041 44 1 0 -3.098783 4.356363 -1.001125 45 1 0 5.085991 -0.768539 2.306836 46 1 0 3.137357 -0.300005 -1.477273 47 1 0 7.227815 -0.154571 1.292069 48 1 0 5.298343 0.314867 -2.512172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518648 4.240064 6.279779 0.000000 5 N 4.941223 3.369802 6.039983 2.975036 0.000000 6 N 2.557699 5.337492 8.666644 3.075656 4.858861 7 N 5.852274 4.488351 6.283964 2.841157 1.350206 8 N 7.008612 4.511485 5.880371 4.799393 2.183562 9 N 9.328481 12.824431 15.686450 9.475163 11.222663 10 C 3.786654 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954058 4.140890 6.358501 2.807246 4.993338 15 C 1.743265 4.157603 7.805710 2.977131 4.290740 16 C 5.210175 1.351978 3.580559 3.719853 3.282645 17 C 6.197017 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251753 9.921526 4.310581 5.664827 19 C 6.520934 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101265 2.349997 4.127290 4.583629 21 C 5.785904 3.399344 5.780876 4.212635 1.338862 22 C 1.710311 5.996467 10.105909 5.029166 5.791536 23 C 7.462315 3.583562 1.340232 4.976947 4.846956 24 C 3.971400 7.626096 11.066795 5.110364 6.666133 25 C 6.972031 4.996949 6.157706 4.057077 2.083995 26 C 4.692373 8.702026 12.365270 6.453768 7.744204 27 C 4.963142 8.060641 11.000236 4.866807 6.836161 28 C 6.063410 9.975117 13.459812 7.382111 8.796669 29 C 6.277318 9.418887 12.211802 6.037362 8.005834 30 C 6.748412 10.301492 13.394091 7.206635 8.917391 31 C 8.171193 11.689838 14.646605 8.435501 10.172346 32 H 2.788437 2.392066 6.060894 3.296001 4.032906 33 H 3.236838 3.872038 7.397229 2.524693 2.072516 34 H 3.184700 2.297483 6.429555 3.339575 2.055346 35 H 4.386815 4.974425 6.910281 2.510473 5.181425 36 H 4.820694 3.960188 5.425546 3.092612 5.111943 37 H 3.909462 4.667611 7.042276 3.831246 5.900320 38 H 5.131447 4.526932 6.302760 0.971616 2.522106 39 H 6.390515 4.478960 4.486533 2.329451 3.892263 40 H 6.938963 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408163 42 H 5.648172 2.990830 5.848374 4.863906 2.123795 43 H 2.442502 6.799924 11.062954 6.058425 6.586838 44 H 7.925256 5.990227 6.566737 4.655622 3.121582 45 H 4.421344 8.664782 12.603420 6.928515 7.922048 46 H 4.892423 7.452336 10.082109 3.978342 6.234520 47 H 6.760322 10.823905 14.448649 8.405937 9.670274 48 H 7.097916 9.901290 12.328194 6.218955 8.363602 6 7 8 9 10 6 N 0.000000 7 N 5.203999 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589602 10.927247 13.014586 0.000000 10 C 3.206178 2.955331 4.401941 10.344237 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578338 2.420361 3.594055 10.432432 1.543457 13 C 4.636144 3.281024 4.147215 11.760402 1.526419 14 C 2.980722 5.377092 6.881302 10.012150 2.539395 15 C 1.295252 4.924611 6.456295 8.845391 2.526145 16 C 5.505336 4.074047 4.245546 12.877104 2.557947 17 C 5.434149 3.598443 4.517666 12.113643 2.540579 18 C 1.375804 6.064854 7.816851 6.845027 4.389813 19 C 6.826865 4.960195 4.705575 14.159943 3.846170 20 C 6.768940 4.565541 4.953563 13.457544 3.829731 21 C 6.083401 2.197314 1.321092 12.484038 3.520772 22 C 2.309352 6.452593 7.902830 7.752256 4.739257 23 C 7.345175 5.140464 5.021254 14.397395 4.310279 24 C 2.448508 6.838671 8.751079 5.378752 5.505903 25 C 6.509599 1.320303 1.352112 12.077594 4.057655 26 C 3.734552 7.966542 9.785646 4.820137 6.773423 27 C 2.820570 6.749406 8.844483 4.820504 5.594702 28 C 4.865310 8.865996 10.773617 3.501919 7.877848 29 C 4.202024 7.785966 9.923271 3.501742 6.886286 30 C 5.056063 8.788641 10.840588 2.586256 7.930875 31 C 6.448529 9.942081 12.019635 1.159566 9.250662 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018081 2.715260 4.196050 9.464977 2.150613 34 H 3.977911 3.295398 3.911182 11.034219 2.194112 35 H 2.727932 5.317470 7.084606 9.207687 2.809730 36 H 4.013362 5.452000 6.765718 10.959811 2.750793 37 H 3.219165 6.383883 7.831070 10.051020 3.485419 38 H 3.790171 2.022802 4.123734 9.716924 1.926986 39 H 5.191714 3.547281 4.890953 11.394996 2.708223 40 H 7.568750 5.763571 5.187657 15.010984 4.704393 41 H 7.498583 5.172762 5.592547 13.845930 4.699424 42 H 6.386900 3.221634 2.148621 13.041205 3.915791 43 H 3.348711 7.281881 8.626984 7.722458 5.747011 44 H 7.239645 2.096558 2.144267 12.325465 4.891234 45 H 4.094918 8.304006 9.957231 5.620078 7.044823 46 H 2.438958 6.065958 8.218822 5.636973 4.839062 47 H 5.828521 9.780617 11.619417 3.483780 8.844220 48 H 4.828578 7.985682 10.188119 3.483552 7.229984 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054105 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838859 4.483988 17 C 3.538434 3.649090 1.392205 3.573109 4.871414 18 C 3.659987 4.400766 5.861075 4.259205 2.213810 19 C 4.436995 4.368967 2.443190 4.850052 5.816300 20 C 4.712490 4.803956 2.431744 4.633046 6.126289 21 C 4.793243 2.523255 3.432153 5.994423 5.376882 22 C 3.901945 4.473700 6.137180 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155893 6.497122 24 C 4.919847 5.544357 6.993954 5.289880 3.574060 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148109 6.641920 8.275844 6.581946 4.716048 27 C 5.193732 5.855713 7.017951 5.293073 4.109124 28 C 7.334762 7.787330 9.377850 7.640416 5.960101 29 C 6.552105 7.126230 8.283891 6.557441 5.490832 30 C 7.512358 8.003346 9.385771 7.633692 6.287965 31 C 8.884060 9.332872 10.683606 8.931563 7.696392 32 H 1.090417 2.802137 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625511 34 H 2.715773 1.085481 2.893254 4.193746 3.015153 35 H 2.153209 4.161254 3.517177 1.086993 2.720313 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756185 3.736643 39 H 3.718287 3.897204 2.125170 3.560945 4.885729 40 H 5.153930 5.039863 3.415770 5.640812 6.466016 41 H 5.587649 5.716916 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758301 6.230453 5.516811 43 H 4.933402 5.329785 7.130541 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334655 6.773570 8.533618 6.910612 4.843365 46 H 4.539868 5.300241 6.186444 4.506437 3.702116 47 H 8.272126 8.666209 10.353243 8.623481 6.853537 48 H 7.012097 7.590827 8.540843 6.864719 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618911 6.743599 0.000000 19 C 1.380347 2.780321 7.973201 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182205 6.836686 4.138302 4.804055 22 C 6.631743 7.218621 1.368577 7.985705 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888024 7.715275 1.466499 9.231353 9.083568 25 C 4.525765 4.135540 7.347480 5.119587 4.766153 26 C 9.090101 9.062555 2.502867 10.451024 10.430056 27 C 8.091977 7.500412 2.474437 9.379320 8.864633 28 C 10.282382 10.051941 3.768524 11.633241 11.429355 29 C 9.407842 8.663116 3.750576 10.676633 10.014331 30 C 10.429527 9.877757 4.258802 11.740448 11.245536 31 C 11.772408 11.092397 5.685472 13.067279 12.448003 32 H 2.762490 3.830864 4.305379 3.980723 4.797092 33 H 4.117814 4.453455 3.631097 5.440120 5.704006 34 H 2.948165 4.200759 4.651261 4.234474 5.202711 35 H 4.557755 3.782412 4.045058 5.572977 4.940531 36 H 3.381220 2.936676 5.318399 4.156167 3.786678 37 H 4.560061 4.568749 4.300791 5.513566 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353323 4.695455 7.065941 4.017545 5.210537 43 H 7.544090 8.250254 2.210294 8.889736 9.512437 44 H 5.393294 4.648490 8.085401 5.858482 5.160684 45 H 9.206248 9.448582 2.733140 10.574165 10.794229 46 H 7.338478 6.552897 2.660272 8.577185 7.901440 47 H 11.206770 11.074436 4.640910 12.568376 12.452183 48 H 9.750477 8.750919 4.615154 10.960840 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761446 8.801049 0.000000 24 C 7.896492 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202266 8.122696 0.000000 26 C 8.912036 3.017855 11.033331 1.399103 9.211199 27 C 8.141742 3.764941 9.692269 1.398724 8.032224 28 C 9.995404 4.397585 12.129767 2.417553 10.092136 29 C 9.312747 4.943827 10.918462 2.418304 9.024354 30 C 10.181264 5.202190 12.082166 2.792497 10.010651 31 C 11.436550 6.605410 13.347089 4.219186 11.123992 32 H 4.767348 4.221305 4.829479 5.677521 5.908321 33 H 3.238306 3.781000 6.088313 4.662162 3.880042 34 H 2.642331 4.406370 5.187466 5.937614 4.126722 35 H 6.316115 4.846485 5.701586 4.826164 6.494176 36 H 5.972460 5.788611 4.296663 6.344206 6.424801 37 H 6.863820 4.692738 5.909574 5.329499 7.510080 38 H 3.744417 5.590452 5.040292 5.599653 3.221453 39 H 4.668045 7.182967 3.362981 7.318976 4.213246 40 H 4.590019 8.502948 2.156413 9.959689 5.817714 41 H 5.635130 9.354002 2.137026 9.740812 5.273948 42 H 1.077115 6.822405 4.895926 8.238571 3.143566 43 H 7.510380 1.076282 9.768410 2.937890 8.441068 44 H 3.128030 8.504431 5.727307 8.732704 1.077061 45 H 9.000427 2.719284 11.276689 2.156617 9.517811 46 H 7.565553 4.027280 8.792245 2.139469 7.354098 47 H 10.826304 5.055450 13.115515 3.397027 10.980755 48 H 9.686627 5.882197 11.069708 3.398080 9.185895 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492686 8.367460 33 H 5.702890 5.016303 6.812722 6.247505 7.052007 34 H 6.926215 6.456371 8.163915 7.768373 8.540099 35 H 6.178332 4.575638 7.103827 5.757337 6.927437 36 H 7.654054 6.268886 8.694933 7.498406 8.630637 37 H 6.517171 5.458862 7.590540 6.699499 7.673567 38 H 6.893253 5.305095 7.759362 6.383471 7.540656 39 H 8.694855 6.926533 9.576441 7.997214 9.270033 40 H 11.122617 10.213093 12.353219 11.537701 12.547844 41 H 11.112820 9.388831 12.037333 10.458809 11.743698 42 H 9.189149 8.637821 10.351391 9.863907 10.662895 43 H 2.908254 4.307752 4.241242 5.305486 5.281393 44 H 9.824011 8.502792 10.603620 9.387260 10.406462 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370278 3.318745 0.000000 34 H 9.910094 2.561289 1.772633 0.000000 35 H 8.162887 3.051399 4.246077 4.686575 0.000000 36 H 9.899826 2.502469 4.719873 4.512886 1.770736 37 H 8.970893 2.478176 4.894819 4.821650 1.768291 38 H 8.713524 4.021779 2.544966 3.482257 3.454438 39 H 10.416543 4.278548 4.487977 4.651810 3.448765 40 H 13.901114 4.516158 6.118425 4.701614 6.455996 41 H 12.881678 5.766108 6.551622 6.204153 5.486884 42 H 11.964157 4.685930 3.630312 2.540546 6.708155 43 H 6.614303 5.154663 4.596283 5.166261 5.904617 44 H 11.432554 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834512 5.858899 6.894060 6.664678 46 H 4.584586 5.546182 4.578723 5.999441 3.685729 47 H 2.667728 8.937564 7.673766 8.976743 8.131346 48 H 2.667347 8.015279 6.767113 8.330927 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792731 0.000000 39 H 3.061797 4.609106 2.381028 0.000000 40 H 4.977634 6.181695 5.966464 4.938707 0.000000 41 H 4.436649 6.201672 4.705753 2.493301 4.286134 42 H 6.206943 6.988946 4.556938 5.337554 4.233913 43 H 6.830300 5.665758 6.565541 8.234426 9.341179 44 H 7.102125 8.264602 3.738330 4.569027 6.585338 45 H 7.989604 6.769738 7.381927 9.192480 11.158714 46 H 5.410891 4.803072 4.450045 5.924901 9.460806 47 H 9.690202 8.521556 8.767022 10.624915 13.251728 48 H 7.718305 7.075659 6.509031 7.981474 11.877597 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468900 0.000000 44 H 5.468211 4.156292 9.291959 0.000000 45 H 11.550364 9.158269 2.244301 10.207730 0.000000 46 H 8.378535 8.120817 4.776524 7.797302 4.282076 47 H 13.082084 11.137465 4.688807 11.499821 2.448288 48 H 10.402338 10.322802 6.323705 9.440798 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012060386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613898920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000706 -0.000003227 -0.000001934 2 9 0.000000426 -0.000003357 -0.000000771 3 9 0.000000193 0.000000022 -0.000000517 4 8 -0.000000215 0.000001350 0.000000609 5 7 -0.000000651 -0.000001586 0.000002976 6 7 0.000000416 0.000000170 -0.000001443 7 7 -0.000000811 -0.000000079 0.000003857 8 7 -0.000001003 -0.000002256 0.000005247 9 7 -0.000000352 0.000004834 0.000000354 10 6 0.000000083 -0.000000241 -0.000000003 11 6 0.000000409 -0.000000668 -0.000001908 12 6 -0.000000132 -0.000001861 0.000001337 13 6 0.000000164 -0.000000209 -0.000000057 14 6 0.000000603 0.000001013 -0.000003098 15 6 0.000000435 -0.000001040 -0.000001700 16 6 0.000000041 -0.000001774 -0.000000498 17 6 -0.000000229 0.000001436 -0.000000018 18 6 0.000000317 -0.000000668 -0.000001265 19 6 0.000000219 -0.000001693 -0.000000828 20 6 -0.000000206 0.000001477 0.000000090 21 6 -0.000000693 -0.000002948 0.000003687 22 6 0.000000483 -0.000002482 -0.000001705 23 6 0.000000167 -0.000000062 -0.000000321 24 6 0.000000163 0.000000490 -0.000000988 25 6 -0.000000908 -0.000000647 0.000005082 26 6 0.000000210 -0.000000183 -0.000001019 27 6 0.000000006 0.000002321 -0.000000590 28 6 0.000000083 0.000000936 -0.000000748 29 6 -0.000000090 0.000003439 -0.000000180 30 6 -0.000000050 0.000002777 -0.000000383 31 6 -0.000000487 0.000003816 0.000000166 32 1 0.000000624 -0.000001820 -0.000002353 33 1 -0.000000206 -0.000001642 0.000001649 34 1 0.000000018 -0.000003188 0.000000826 35 1 0.000000418 0.000002208 -0.000002588 36 1 0.000000580 0.000001334 -0.000003188 37 1 0.000000909 0.000000727 -0.000004414 38 1 -0.000000533 0.000001450 0.000001929 39 1 -0.000000238 0.000002626 0.000000460 40 1 0.000000454 -0.000002917 -0.000001026 41 1 -0.000000217 0.000002771 0.000000259 42 1 -0.000000379 -0.000004167 0.000003031 43 1 0.000000551 -0.000003408 -0.000001716 44 1 -0.000001388 0.000000459 0.000006209 45 1 0.000000405 -0.000001590 -0.000001349 46 1 -0.000000074 0.000002847 -0.000000552 47 1 0.000000129 0.000000374 -0.000000700 48 1 -0.000000350 0.000004834 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 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 0.000000196 RMS 0.000000050 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= -7.73D-12 DEPred=-2.86D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00210 0.00340 0.00387 0.00622 Eigenvalues --- 0.00826 0.00995 0.01291 0.01404 0.01609 Eigenvalues --- 0.01721 0.01865 0.01920 0.02114 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02225 0.02232 Eigenvalues --- 0.02236 0.02244 0.02257 0.02266 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02491 Eigenvalues --- 0.02538 0.02581 0.02739 0.03256 0.04026 Eigenvalues --- 0.04905 0.05036 0.05153 0.05267 0.05583 Eigenvalues --- 0.05672 0.05746 0.06011 0.06407 0.06484 Eigenvalues --- 0.07549 0.08231 0.08629 0.09385 0.12557 Eigenvalues --- 0.14905 0.15279 0.15570 0.15966 0.15980 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16022 0.16046 0.16073 0.16505 0.17106 Eigenvalues --- 0.17981 0.19657 0.20517 0.21884 0.22179 Eigenvalues --- 0.22634 0.22871 0.23099 0.23979 0.24069 Eigenvalues --- 0.24244 0.24527 0.24738 0.24974 0.25075 Eigenvalues --- 0.25253 0.25873 0.26175 0.27072 0.27890 Eigenvalues --- 0.28456 0.29438 0.29840 0.30227 0.31976 Eigenvalues --- 0.32774 0.33216 0.34146 0.34641 0.34968 Eigenvalues --- 0.34995 0.35045 0.35320 0.35376 0.35844 Eigenvalues --- 0.35934 0.35953 0.35983 0.36026 0.36061 Eigenvalues --- 0.36147 0.36328 0.36459 0.36510 0.36839 Eigenvalues --- 0.37601 0.41410 0.41946 0.42373 0.42955 Eigenvalues --- 0.43535 0.45017 0.45564 0.46279 0.46922 Eigenvalues --- 0.47133 0.47412 0.47961 0.48134 0.48339 Eigenvalues --- 0.48607 0.49728 0.50046 0.51597 0.52483 Eigenvalues --- 0.53525 0.53812 0.55821 0.57438 0.61512 Eigenvalues --- 0.65736 0.66644 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.16686265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18070 0.81930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11708 0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 0.00000 2.08445 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 0.00000 2.07362 A74 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A84 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 -0.00000 0.00000 -2.88958 D6 -0.81262 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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 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.713254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564385 2.599742 2 9 0 -3.557549 -0.955305 1.729928 3 9 0 -6.923246 -0.957188 -1.512697 4 8 0 -0.782805 0.323097 -1.210248 5 7 0 -2.190548 1.985936 0.815601 6 7 0 1.565210 -1.041313 0.233664 7 7 0 -1.982724 2.729265 -0.292247 8 7 0 -3.806384 3.454608 0.811083 9 7 0 8.667099 0.760896 -1.745546 10 6 0 -1.503991 -0.181539 -0.113311 11 6 0 -0.863008 -1.542946 0.272740 12 6 0 -1.380968 0.814008 1.059724 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774515 -2.470675 -0.935654 15 6 0 0.493457 -1.360925 0.887018 16 6 0 -3.929609 -0.773156 0.442979 17 6 0 -3.407212 -0.213264 -1.795954 18 6 0 2.658374 -0.932557 1.061916 19 6 0 -5.260545 -0.969099 0.133828 20 6 0 -4.733950 -0.399376 -2.159467 21 6 0 -3.286348 2.421593 1.449617 22 6 0 2.399049 -1.179728 2.382771 23 6 0 -5.637137 -0.774501 -1.182895 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976778 3.597029 -0.247065 26 6 0 5.120954 -0.528535 1.253777 27 6 0 4.037083 -0.265656 -0.881598 28 6 0 6.333031 -0.185157 0.687672 29 6 0 5.244462 0.078343 -1.459404 30 6 0 6.401143 0.120771 -0.675778 31 6 0 7.651171 0.474083 -1.265730 32 1 0 -1.516321 -1.984652 1.025792 33 1 0 -0.338648 1.115812 1.145257 34 1 0 -1.705257 0.377015 1.998948 35 1 0 -0.101529 -2.047645 -1.677064 36 1 0 -1.756195 -2.607063 -1.386140 37 1 0 -0.393825 -3.444343 -0.632721 38 1 0 -1.026854 1.259205 -1.300691 39 1 0 -2.679468 0.074658 -2.539643 40 1 0 -5.971752 -1.258831 0.891610 41 1 0 -5.066915 -0.258244 -3.176687 42 1 0 -3.653770 1.967937 2.354809 43 1 0 3.073762 -1.158469 3.221040 44 1 0 -3.098794 4.356368 -1.001105 45 1 0 5.085983 -0.768482 2.306847 46 1 0 3.137372 -0.300059 -1.477288 47 1 0 7.227809 -0.154527 1.292079 48 1 0 5.298361 0.314800 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941214 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337495 8.666645 3.075658 4.858869 7 N 5.852265 4.488354 6.283964 2.841157 1.350206 8 N 7.008604 4.511489 5.880368 4.799393 2.183562 9 N 9.328481 12.824440 15.686456 9.475173 11.222687 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543381 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140887 6.358500 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290741 16 C 5.210173 1.351978 3.580559 3.719853 3.282646 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251756 9.921527 4.310581 5.664832 19 C 6.520933 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583627 21 C 5.785896 3.399347 5.780874 4.212635 1.338862 22 C 1.710311 5.996468 10.105909 5.029162 5.791533 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066797 5.110368 6.666143 25 C 6.972022 4.996953 6.157705 4.057076 2.083995 26 C 4.692372 8.702026 12.365269 6.453764 7.744199 27 C 4.963143 8.060652 11.000242 4.866823 6.836194 28 C 6.063410 9.975119 13.459813 7.382110 8.796671 29 C 6.277319 9.418899 12.211810 6.037378 8.005869 30 C 6.748412 10.301500 13.394095 7.206643 8.917410 31 C 8.171194 11.689846 14.646610 8.435510 10.172368 32 H 2.788438 2.392064 6.060895 3.296001 4.032906 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184693 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974422 6.910279 2.510473 5.181425 36 H 4.820696 3.960184 5.425544 3.092614 5.111943 37 H 3.909469 4.667608 7.042275 3.831246 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938963 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648166 2.990833 5.848371 4.863905 2.123796 43 H 2.442501 6.799924 11.062954 6.058421 6.586834 44 H 7.925247 5.990231 6.566737 4.655622 3.121582 45 H 4.421344 8.664777 12.603417 6.928504 7.922028 46 H 4.892425 7.452352 10.082119 3.978370 6.234569 47 H 6.760321 10.823904 14.448647 8.405933 9.670267 48 H 7.097917 9.901305 12.328204 6.218979 8.363649 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589602 10.927272 13.014616 0.000000 10 C 3.206181 2.955332 4.401941 10.344247 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578346 2.420361 3.594055 10.432450 1.543457 13 C 4.636146 3.281024 4.147214 11.760411 1.526419 14 C 2.980720 5.377092 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074049 4.245547 12.877112 2.557947 17 C 5.434151 3.598442 4.517662 12.113650 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826866 4.960196 4.705575 14.159950 3.846170 20 C 6.768942 4.565540 4.953559 13.457551 3.829731 21 C 6.083409 2.197314 1.321092 12.484064 3.520772 22 C 2.309352 6.452588 7.902828 7.752256 4.739255 23 C 7.345177 5.140464 5.021252 14.397401 4.310279 24 C 2.448508 6.838681 8.751090 5.378752 5.505907 25 C 6.509606 1.320303 1.352112 12.077623 4.057655 26 C 3.734553 7.966536 9.785641 4.820137 6.773421 27 C 2.820570 6.749442 8.844519 4.820504 5.594716 28 C 4.865311 8.865996 10.773619 3.501919 7.877849 29 C 4.202024 7.786004 9.923311 3.501742 6.886300 30 C 5.056063 8.788661 10.840611 2.586256 7.930883 31 C 6.448530 9.942105 12.019661 1.159566 9.250670 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018090 2.715260 4.196050 9.464998 2.150613 34 H 3.977918 3.295398 3.911182 11.034236 2.194112 35 H 2.727930 5.317470 7.084605 9.207683 2.809729 36 H 4.013360 5.452001 6.765717 10.959807 2.750794 37 H 3.219160 6.383883 7.831070 10.051007 3.485419 38 H 3.790175 2.022802 4.123734 9.716940 1.926986 39 H 5.191716 3.547278 4.890948 11.395003 2.708223 40 H 7.568751 5.763573 5.187659 15.010991 4.704393 41 H 7.498585 5.172759 5.592541 13.845936 4.699424 42 H 6.386908 3.221634 2.148621 13.041230 3.915791 43 H 3.348711 7.281876 8.626980 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325496 4.891234 45 H 4.094919 8.303983 9.957208 5.620078 7.044815 46 H 2.438957 6.066013 8.218876 5.636973 4.839084 47 H 5.828522 9.780607 11.619408 3.483780 8.844218 48 H 4.828578 7.985735 10.188175 3.483552 7.230004 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483988 17 C 3.538435 3.649089 1.392205 3.573110 4.871414 18 C 3.659987 4.400770 5.861076 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850050 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544366 6.993957 5.289877 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641917 8.275843 6.581950 4.716049 27 C 5.193733 5.855740 7.017962 5.293062 4.109125 28 C 7.334763 7.787332 9.377850 7.640418 5.960101 29 C 6.552106 7.126257 8.283903 6.557430 5.490832 30 C 7.512359 8.003362 9.385777 7.633688 6.287966 31 C 8.884061 9.332889 10.683613 8.931558 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676878 3.756185 3.736642 39 H 3.718288 3.897202 2.125170 3.560948 4.885730 40 H 5.153929 5.039863 3.415770 5.640809 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944661 2.859096 3.758299 6.230452 5.516813 43 H 4.933402 5.329782 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334657 6.773555 8.533612 6.910622 4.843366 46 H 4.539869 5.300281 6.186461 4.506418 3.702117 47 H 8.272127 8.666204 10.353240 8.623487 6.853537 48 H 7.012097 7.590863 8.540859 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743600 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182202 6.836691 4.138302 4.804051 22 C 6.631743 7.218620 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715278 1.466499 9.231356 9.083570 25 C 4.525766 4.135537 7.347484 5.119589 4.766150 26 C 9.090100 9.062553 2.502867 10.451023 10.430055 27 C 8.091987 7.500422 2.474437 9.379329 8.864641 28 C 10.282383 10.051942 3.768524 11.633242 11.429355 29 C 9.407853 8.663127 3.750576 10.676642 10.014340 30 C 10.429533 9.877763 4.258803 11.740453 11.245540 31 C 11.772415 11.092404 5.685472 13.067285 12.448008 32 H 2.762490 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631102 5.440120 5.704005 34 H 2.948165 4.200758 4.651267 4.234474 5.202709 35 H 4.557753 3.782411 4.045058 5.572974 4.940530 36 H 3.381216 2.936678 5.318398 4.156164 3.786679 37 H 4.560059 4.568751 4.300788 5.513564 5.517197 38 H 3.949287 2.842456 4.895573 4.994730 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353323 4.695452 7.065947 4.017544 5.210533 43 H 7.544090 8.250252 2.210294 8.889736 9.512436 44 H 5.393296 4.648488 8.085404 5.858483 5.160681 45 H 9.206243 9.448576 2.733140 10.574161 10.794224 46 H 7.338493 6.552913 2.660272 8.577198 7.901452 47 H 11.206768 11.074433 4.640910 12.568375 12.452181 48 H 9.750492 8.750934 4.615154 10.960852 10.063882 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761443 8.801049 0.000000 24 C 7.896503 2.531827 9.738163 0.000000 25 C 2.087154 7.657217 5.202265 8.122707 0.000000 26 C 8.912032 3.017854 11.033330 1.399103 9.211193 27 C 8.141776 3.764942 9.692277 1.398723 8.032261 28 C 9.995407 4.397585 12.129768 2.417553 10.092136 29 C 9.312784 4.943827 10.918470 2.418304 9.024395 30 C 10.181285 5.202190 12.082171 2.792497 10.010673 31 C 11.436574 6.605410 13.347095 4.219186 11.124018 32 H 4.767348 4.221305 4.829481 5.677521 5.908321 33 H 3.238307 3.780997 6.088313 4.662173 3.880042 34 H 2.642331 4.406370 5.187465 5.937624 4.126722 35 H 6.316114 4.846487 5.701584 4.826162 6.494175 36 H 5.972458 5.788612 4.296662 6.344204 6.424801 37 H 6.863819 4.692741 5.909574 5.329494 7.510080 38 H 3.744417 5.590447 5.040292 5.599658 3.221453 39 H 4.668041 7.182965 3.362981 7.318978 4.213242 40 H 4.590020 8.502948 2.156413 9.959692 5.817716 41 H 5.635125 9.354001 2.137026 9.740813 5.273944 42 H 1.077115 6.822405 4.895923 8.238583 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441063 44 H 3.128030 8.504426 5.727307 8.732714 1.077061 45 H 9.000407 2.719283 11.276685 2.156618 9.517786 46 H 7.565602 4.027282 8.792256 2.139469 7.354154 47 H 10.826297 5.055449 13.115513 3.397027 10.980744 48 H 9.686676 5.882198 11.069720 3.398080 9.185953 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702886 5.016336 6.812724 6.247537 7.052025 34 H 6.926215 6.456395 8.163918 7.768397 8.540114 35 H 6.178337 4.575627 7.103830 5.757327 6.927434 36 H 7.654058 6.268877 8.694935 7.498397 8.630634 37 H 6.517177 5.458840 7.590542 6.699478 7.673557 38 H 6.893247 5.305120 7.759360 6.383496 7.540668 39 H 8.694853 6.926543 9.576440 7.997225 9.270039 40 H 11.122617 10.213102 12.353221 11.537710 12.547850 41 H 11.112819 9.388838 12.037333 10.458817 11.743702 42 H 9.189147 8.637853 10.351395 9.863941 10.662915 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824003 8.502831 10.603619 9.387303 10.406484 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370298 3.318744 0.000000 34 H 9.910110 2.561288 1.772633 0.000000 35 H 8.162883 3.051399 4.246079 4.686575 0.000000 36 H 9.899822 2.502469 4.719873 4.512885 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713538 4.021779 2.544966 3.482257 3.454438 39 H 10.416549 4.278551 4.487976 4.651808 3.448766 40 H 13.901120 4.516158 6.118425 4.701613 6.455993 41 H 12.881683 5.766111 6.551621 6.204152 5.486883 42 H 11.964180 4.685930 3.630312 2.540547 6.708154 43 H 6.614303 5.154663 4.596278 5.166260 5.904619 44 H 11.432581 6.842591 4.767230 5.174700 7.102950 45 H 4.570280 6.834514 5.858880 6.894048 6.664689 46 H 4.584586 5.546181 4.578772 5.999475 3.685709 47 H 2.667728 8.937565 7.673760 8.976740 8.131353 48 H 2.667347 8.015277 6.767156 8.330959 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061802 4.609109 2.381027 0.000000 40 H 4.977630 6.181692 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337550 4.233913 43 H 6.830301 5.665761 6.565535 8.234423 9.341180 44 H 7.102125 8.264602 3.738330 4.569023 6.585340 45 H 7.989613 6.769755 7.381911 9.192474 11.158711 46 H 5.410875 4.803037 4.450086 5.924917 9.460817 47 H 9.690207 8.521564 8.767015 10.624912 13.251727 48 H 7.718291 7.075630 6.509068 7.981490 11.877609 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392879 7.468900 0.000000 44 H 5.468207 4.156292 9.291953 0.000000 45 H 11.550360 9.158252 2.244297 10.207703 0.000000 46 H 8.378546 8.120862 4.776526 7.797361 4.282076 47 H 13.082082 11.137460 4.688805 11.499809 2.448288 48 H 10.402350 10.322847 6.323706 9.440861 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008548997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610387537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003248 -0.000002032 2 9 0.000000396 -0.000003341 -0.000000835 3 9 0.000000084 0.000000007 -0.000000537 4 8 -0.000000230 0.000001391 0.000000638 5 7 -0.000000513 -0.000001715 0.000002956 6 7 0.000000241 0.000000121 -0.000001379 7 7 -0.000000843 -0.000000196 0.000003968 8 7 -0.000000936 -0.000002164 0.000005061 9 7 -0.000000394 0.000004829 0.000000368 10 6 -0.000000022 -0.000000294 0.000000018 11 6 0.000000471 -0.000000627 -0.000001824 12 6 -0.000000155 -0.000001822 0.000001331 13 6 0.000000021 -0.000000218 -0.000000153 14 6 0.000000595 0.000001028 -0.000003084 15 6 0.000000435 -0.000001045 -0.000001745 16 6 0.000000299 -0.000001711 -0.000000559 17 6 -0.000000108 0.000001398 0.000000191 18 6 0.000000379 -0.000000643 -0.000001348 19 6 0.000000243 -0.000001710 -0.000000672 20 6 -0.000000079 0.000001513 0.000000006 21 6 -0.000000611 -0.000002890 0.000003631 22 6 0.000000522 -0.000002491 -0.000001651 23 6 0.000000099 -0.000000056 -0.000000396 24 6 0.000000171 0.000000488 -0.000000977 25 6 -0.000001110 -0.000000547 0.000005202 26 6 0.000000258 -0.000000199 -0.000001032 27 6 -0.000000026 0.000002342 -0.000000590 28 6 0.000000087 0.000000906 -0.000000728 29 6 -0.000000139 0.000003467 -0.000000214 30 6 -0.000000099 0.000002747 -0.000000278 31 6 -0.000000340 0.000003863 0.000000105 32 1 0.000000642 -0.000001809 -0.000002385 33 1 -0.000000246 -0.000001632 0.000001651 34 1 0.000000040 -0.000003157 0.000000790 35 1 0.000000410 0.000002195 -0.000002587 36 1 0.000000602 0.000001332 -0.000003186 37 1 0.000000910 0.000000721 -0.000004423 38 1 -0.000000505 0.000001423 0.000001899 39 1 -0.000000285 0.000002601 0.000000471 40 1 0.000000409 -0.000002918 -0.000001008 41 1 -0.000000242 0.000002761 0.000000241 42 1 -0.000000389 -0.000004201 0.000003087 43 1 0.000000600 -0.000003412 -0.000001676 44 1 -0.000001373 0.000000436 0.000006211 45 1 0.000000396 -0.000001625 -0.000001343 46 1 -0.000000082 0.000002876 -0.000000549 47 1 0.000000124 0.000000346 -0.000000720 48 1 -0.000000351 0.000004877 0.000000086 ------------------------------------------------------------------- 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 0.000000063 RMS 0.000000016 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 2.64D-11 DEPred=-1.71D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00245 0.00348 0.00356 0.00630 Eigenvalues --- 0.00819 0.00995 0.01276 0.01415 0.01609 Eigenvalues --- 0.01717 0.01866 0.01923 0.02114 0.02122 Eigenvalues --- 0.02180 0.02188 0.02205 0.02225 0.02231 Eigenvalues --- 0.02236 0.02243 0.02257 0.02267 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02488 Eigenvalues --- 0.02537 0.02582 0.02735 0.03255 0.03998 Eigenvalues --- 0.04908 0.05022 0.05148 0.05239 0.05578 Eigenvalues --- 0.05669 0.05745 0.06033 0.06351 0.06470 Eigenvalues --- 0.07536 0.08197 0.08663 0.09356 0.12573 Eigenvalues --- 0.14731 0.15271 0.15581 0.15968 0.15981 Eigenvalues --- 0.15989 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16023 0.16046 0.16071 0.16528 0.17112 Eigenvalues --- 0.17905 0.19614 0.20418 0.21844 0.22171 Eigenvalues --- 0.22506 0.22863 0.23106 0.23912 0.24063 Eigenvalues --- 0.24270 0.24469 0.24740 0.24977 0.25073 Eigenvalues --- 0.25259 0.25877 0.26182 0.26953 0.27772 Eigenvalues --- 0.28472 0.29428 0.29697 0.30155 0.31817 Eigenvalues --- 0.32824 0.33244 0.34120 0.34641 0.34971 Eigenvalues --- 0.34997 0.35047 0.35293 0.35384 0.35848 Eigenvalues --- 0.35934 0.35946 0.35980 0.36025 0.36063 Eigenvalues --- 0.36152 0.36318 0.36459 0.36506 0.36851 Eigenvalues --- 0.37674 0.41421 0.41929 0.42368 0.42956 Eigenvalues --- 0.43532 0.44940 0.45403 0.46294 0.46896 Eigenvalues --- 0.47150 0.47411 0.47989 0.48154 0.48343 Eigenvalues --- 0.48610 0.49883 0.50011 0.51584 0.52403 Eigenvalues --- 0.53553 0.53827 0.55871 0.57412 0.61284 Eigenvalues --- 0.65729 0.66567 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.87864946D-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: 0.70286 0.29714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.458034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564373 2.599747 2 9 0 -3.557551 -0.955309 1.729926 3 9 0 -6.923242 -0.957194 -1.512706 4 8 0 -0.782804 0.323101 -1.210242 5 7 0 -2.190554 1.985937 0.815603 6 7 0 1.565211 -1.041311 0.233667 7 7 0 -1.982726 2.729269 -0.292243 8 7 0 -3.806394 3.454606 0.811080 9 7 0 8.667100 0.760884 -1.745554 10 6 0 -1.503991 -0.181536 -0.113307 11 6 0 -0.863007 -1.542942 0.272745 12 6 0 -1.380973 0.814011 1.059728 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774513 -2.470672 -0.935648 15 6 0 0.493458 -1.360920 0.887022 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407209 -0.213263 -1.795954 18 6 0 2.658376 -0.932553 1.061917 19 6 0 -5.260544 -0.969104 0.133822 20 6 0 -4.733945 -0.399376 -2.159471 21 6 0 -3.286358 2.421590 1.449615 22 6 0 2.399051 -1.179719 2.382774 23 6 0 -5.637133 -0.774505 -1.182901 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976783 3.597030 -0.247064 26 6 0 5.120958 -0.528545 1.253773 27 6 0 4.037082 -0.265649 -0.881597 28 6 0 6.333036 -0.185169 0.687666 29 6 0 5.244461 0.078347 -1.459405 30 6 0 6.401144 0.120766 -0.675783 31 6 0 7.651172 0.474073 -1.265737 32 1 0 -1.516319 -1.984648 1.025797 33 1 0 -0.338654 1.115816 1.145265 34 1 0 -1.705264 0.377016 1.998952 35 1 0 -0.101528 -2.047642 -1.677060 36 1 0 -1.756193 -2.607062 -1.386133 37 1 0 -0.393821 -3.444339 -0.632715 38 1 0 -1.026853 1.259209 -1.300686 39 1 0 -2.679464 0.074662 -2.539642 40 1 0 -5.971752 -1.258839 0.891603 41 1 0 -5.066909 -0.258243 -3.176691 42 1 0 -3.653784 1.967933 2.354804 43 1 0 3.073764 -1.158457 3.221042 44 1 0 -3.098797 4.356369 -1.001104 45 1 0 5.085989 -0.768497 2.306841 46 1 0 3.137369 -0.300045 -1.477285 47 1 0 7.227815 -0.154548 1.292070 48 1 0 5.298358 0.314809 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941212 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075658 4.858874 7 N 5.852261 4.488358 6.283967 2.841158 1.350206 8 N 7.008603 4.511491 5.880366 4.799391 2.183562 9 N 9.328481 12.824445 15.686452 9.475173 11.222697 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543379 2.883947 6.361708 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977127 4.290743 16 C 5.210176 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310580 5.664837 19 C 6.520936 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127290 4.583626 21 C 5.785896 3.399348 5.780870 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029159 5.791535 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066796 5.110366 6.666151 25 C 6.972019 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702033 12.365270 6.453765 7.744212 27 C 4.963143 8.060654 11.000239 4.866820 6.836197 28 C 6.063410 9.975126 13.459813 7.382111 8.796684 29 C 6.277319 9.418901 12.211805 6.037376 8.005874 30 C 6.748412 10.301505 13.394093 7.206643 8.917420 31 C 8.171193 11.689851 14.646606 8.435510 10.172379 32 H 2.788439 2.392063 6.060898 3.296001 4.032905 33 H 3.236822 3.872039 7.397228 2.524694 2.072516 34 H 3.184694 2.297485 6.429553 3.339576 2.055346 35 H 4.386820 4.974419 6.910273 2.510474 5.181424 36 H 4.820697 3.960178 5.425540 3.092617 5.111943 37 H 3.909471 4.667605 7.042274 3.831247 5.900320 38 H 5.131435 4.526934 6.302761 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938967 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648168 2.990832 5.848364 4.863903 2.123796 43 H 2.442501 6.799930 11.062957 6.058417 6.586835 44 H 7.925243 5.990234 6.566740 4.655621 3.121582 45 H 4.421344 8.664786 12.603420 6.928506 7.922044 46 H 4.892425 7.452351 10.082113 3.978364 6.234566 47 H 6.760322 10.823912 14.448649 8.405935 9.670283 48 H 7.097917 9.901306 12.328198 6.218976 8.363651 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927280 13.014629 0.000000 10 C 3.206183 2.955333 4.401940 10.344249 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578351 2.420361 3.594055 10.432459 1.543457 13 C 4.636147 3.281026 4.147212 11.760411 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877113 2.557947 17 C 5.434150 3.598443 4.517658 12.113647 2.540579 18 C 1.375804 6.064859 7.816862 6.845027 4.389816 19 C 6.826867 4.960200 4.705575 14.159950 3.846170 20 C 6.768941 4.565541 4.953554 13.457546 3.829731 21 C 6.083415 2.197314 1.321092 12.484078 3.520770 22 C 2.309352 6.452586 7.902831 7.752256 4.739255 23 C 7.345176 5.140466 5.021249 14.397399 4.310279 24 C 2.448508 6.838685 8.751099 5.378752 5.505909 25 C 6.509609 1.320303 1.352112 12.077632 4.057655 26 C 3.734553 7.966545 9.785656 4.820137 6.773425 27 C 2.820570 6.749442 8.844522 4.820504 5.594716 28 C 4.865311 8.866006 10.773635 3.501919 7.877853 29 C 4.202024 7.786006 9.923316 3.501742 6.886300 30 C 5.056063 8.788667 10.840622 2.586256 7.930885 31 C 6.448529 9.942112 12.019674 1.159566 9.250673 32 H 3.318611 4.916887 5.905593 10.905061 2.132821 33 H 3.018097 2.715259 4.196050 9.465010 2.150614 34 H 3.977925 3.295398 3.911182 11.034247 2.194112 35 H 2.727929 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452003 6.765714 10.959803 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790175 2.022802 4.123732 9.716942 1.926986 39 H 5.191715 3.547278 4.890943 11.394998 2.708223 40 H 7.568752 5.763577 5.187660 15.010992 4.704393 41 H 7.498583 5.172760 5.592536 13.845930 4.699424 42 H 6.386915 3.221634 2.148621 13.041246 3.915789 43 H 3.348711 7.281873 8.626983 7.722458 5.747009 44 H 7.239653 2.096558 2.144267 12.325504 4.891234 45 H 4.094919 8.303995 9.957227 5.620078 7.044820 46 H 2.438957 6.066007 8.218872 5.636973 4.839081 47 H 5.828521 9.780619 11.619428 3.483780 8.844222 48 H 4.828578 7.985734 10.188176 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483990 17 C 3.538436 3.649088 1.392205 3.573109 4.871414 18 C 3.659987 4.400776 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633045 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473700 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544373 6.993958 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148110 6.641929 8.275845 6.581946 4.716048 27 C 5.193732 5.855744 7.017960 5.293061 4.109124 28 C 7.334762 7.787344 9.377853 7.640414 5.960101 29 C 6.552105 7.126262 8.283901 6.557429 5.490832 30 C 7.512358 8.003371 9.385778 7.633685 6.287966 31 C 8.884060 9.332899 10.683614 8.931554 7.696392 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517171 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718290 3.897201 2.125170 3.560949 4.885729 40 H 5.153929 5.039863 3.415770 5.640805 6.466017 41 H 5.587651 5.716913 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334656 6.773568 8.533616 6.910617 4.843366 46 H 4.539868 5.300280 6.186457 4.506420 3.702117 47 H 8.272126 8.666218 10.353244 8.623481 6.853537 48 H 7.012097 7.590866 8.540856 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182197 6.836698 4.138300 4.804046 22 C 6.631746 7.218619 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083569 25 C 4.525769 4.135536 7.347487 5.119591 4.766149 26 C 9.090104 9.062553 2.502867 10.451027 10.430055 27 C 8.091986 7.500418 2.474437 9.379327 8.864636 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407852 8.663122 3.750576 10.676641 10.014335 30 C 10.429535 9.877760 4.258803 11.740454 11.245537 31 C 11.772417 11.092401 5.685472 13.067285 12.448004 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117814 4.453454 3.631109 5.440120 5.704005 34 H 2.948164 4.200757 4.651275 4.234473 5.202708 35 H 4.557748 3.782408 4.045057 5.572969 4.940525 36 H 3.381211 2.936679 5.318397 4.156158 3.786679 37 H 4.560057 4.568751 4.300785 5.513562 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695446 7.065956 4.017539 5.210526 43 H 7.544093 8.250252 2.210294 8.889740 9.512437 44 H 5.393299 4.648488 8.085406 5.858487 5.160682 45 H 9.206249 9.448578 2.733140 10.574167 10.794226 46 H 7.338490 6.552907 2.660272 8.577194 7.901445 47 H 11.206773 11.074434 4.640910 12.568380 12.452180 48 H 9.750490 8.750928 4.615154 10.960849 10.063875 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761439 8.801051 0.000000 24 C 7.896513 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202266 8.122712 0.000000 26 C 8.912049 3.017855 11.033332 1.399103 9.211204 27 C 8.141780 3.764942 9.692274 1.398723 8.032261 28 C 9.995424 4.397585 12.129768 2.417553 10.092149 29 C 9.312790 4.943827 10.918466 2.418304 9.024397 30 C 10.181297 5.202190 12.082169 2.792497 10.010681 31 C 11.436587 6.605410 13.347092 4.219186 11.124027 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780997 6.088313 4.662182 3.880042 34 H 2.642331 4.406376 5.187464 5.937633 4.126722 35 H 6.316112 4.846487 5.701578 4.826160 6.494174 36 H 5.972455 5.788612 4.296658 6.344202 6.424801 37 H 6.863818 4.692740 5.909572 5.329489 7.510079 38 H 3.744415 5.590444 5.040293 5.599658 3.221452 39 H 4.668035 7.182963 3.362981 7.318976 4.213239 40 H 4.590019 8.502953 2.156413 9.959695 5.817720 41 H 5.635119 9.354001 2.137026 9.740810 5.273942 42 H 1.077115 6.822413 4.895916 8.238594 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441062 44 H 3.128030 8.504425 5.727309 8.732717 1.077061 45 H 9.000427 2.719284 11.276688 2.156618 9.517802 46 H 7.565600 4.027281 8.792251 2.139469 7.354147 47 H 10.826318 5.055450 13.115515 3.397027 10.980760 48 H 9.686679 5.882197 11.069714 3.398080 9.185951 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702899 5.016341 6.812738 6.247545 7.052037 34 H 6.926228 6.456401 8.163932 7.768405 8.540124 35 H 6.178333 4.575626 7.103826 5.757326 6.927431 36 H 7.654054 6.268876 8.694931 7.498396 8.630631 37 H 6.517168 5.458838 7.590533 6.699474 7.673551 38 H 6.893250 5.305117 7.759364 6.383495 7.540670 39 H 8.694851 6.926537 9.576438 7.997219 9.270034 40 H 11.122622 10.213101 12.353225 11.537710 12.547852 41 H 11.112817 9.388832 12.037330 10.458810 11.743697 42 H 9.189166 8.637859 10.351414 9.863949 10.662930 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824012 8.502829 10.603630 9.387303 10.406491 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370310 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713540 4.021779 2.544966 3.482256 3.454438 39 H 10.416545 4.278553 4.487976 4.651807 3.448764 40 H 13.901121 4.516159 6.118425 4.701613 6.455987 41 H 12.881677 5.766114 6.551621 6.204151 5.486879 42 H 11.964196 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596277 5.166265 5.904620 44 H 11.432589 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834513 5.858895 6.894064 6.664684 46 H 4.584586 5.546181 4.578773 5.999477 3.685711 47 H 2.667728 8.937564 7.673776 8.976756 8.131348 48 H 2.667347 8.015277 6.767161 8.330964 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977623 6.181689 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337544 4.233909 43 H 6.830301 5.665761 6.565530 8.234421 9.341185 44 H 7.102127 8.264602 3.738329 4.569021 6.585345 45 H 7.989608 6.769744 7.381916 9.192474 11.158718 46 H 5.410877 4.803040 4.450079 5.924910 9.460814 47 H 9.690202 8.521553 8.767020 10.624911 13.251733 48 H 7.718291 7.075628 6.509064 7.981482 11.877606 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468207 4.156292 9.291950 0.000000 45 H 11.550360 9.158274 2.244299 10.207717 0.000000 46 H 8.378538 8.120862 4.776525 7.797352 4.282076 47 H 13.082080 11.137484 4.688806 11.499823 2.448288 48 H 10.402341 10.322852 6.323706 9.440857 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007214178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609052705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000613 -0.000003273 -0.000002159 2 9 0.000000369 -0.000003320 -0.000000879 3 9 -0.000000005 -0.000000002 -0.000000544 4 8 -0.000000255 0.000001418 0.000000666 5 7 -0.000000424 -0.000001802 0.000002957 6 7 0.000000050 0.000000093 -0.000001366 7 7 -0.000000877 -0.000000365 0.000004061 8 7 -0.000000923 -0.000002114 0.000004940 9 7 -0.000000354 0.000004837 0.000000351 10 6 -0.000000105 -0.000000379 0.000000070 11 6 0.000000495 -0.000000529 -0.000001743 12 6 -0.000000193 -0.000001784 0.000001340 13 6 -0.000000119 -0.000000223 -0.000000244 14 6 0.000000602 0.000001024 -0.000003081 15 6 0.000000431 -0.000001067 -0.000001763 16 6 0.000000499 -0.000001668 -0.000000651 17 6 0.000000023 0.000001371 0.000000415 18 6 0.000000412 -0.000000631 -0.000001384 19 6 0.000000298 -0.000001722 -0.000000527 20 6 0.000000012 0.000001541 -0.000000067 21 6 -0.000000458 -0.000002875 0.000003592 22 6 0.000000527 -0.000002515 -0.000001542 23 6 0.000000026 -0.000000053 -0.000000457 24 6 0.000000179 0.000000497 -0.000000992 25 6 -0.000001253 -0.000000412 0.000005285 26 6 0.000000394 -0.000000167 -0.000001014 27 6 -0.000000015 0.000002347 -0.000000696 28 6 0.000000104 0.000000971 -0.000000885 29 6 -0.000000002 0.000003447 -0.000000134 30 6 -0.000000021 0.000002758 -0.000000262 31 6 -0.000000585 0.000003807 0.000000220 32 1 0.000000678 -0.000001793 -0.000002421 33 1 -0.000000297 -0.000001617 0.000001651 34 1 0.000000069 -0.000003127 0.000000729 35 1 0.000000405 0.000002179 -0.000002588 36 1 0.000000630 0.000001331 -0.000003181 37 1 0.000000910 0.000000717 -0.000004436 38 1 -0.000000469 0.000001412 0.000001870 39 1 -0.000000329 0.000002580 0.000000477 40 1 0.000000372 -0.000002922 -0.000000999 41 1 -0.000000270 0.000002759 0.000000215 42 1 -0.000000394 -0.000004206 0.000003117 43 1 0.000000648 -0.000003404 -0.000001641 44 1 -0.000001367 0.000000426 0.000006199 45 1 0.000000373 -0.000001610 -0.000001311 46 1 -0.000000102 0.000002847 -0.000000554 47 1 0.000000071 0.000000365 -0.000000723 48 1 -0.000000371 0.000004851 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 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 0.000000292 RMS 0.000000054 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= -3.05D-11 DEPred=-1.46D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00238 0.00353 0.00375 0.00619 Eigenvalues --- 0.00820 0.00995 0.01283 0.01406 0.01609 Eigenvalues --- 0.01704 0.01867 0.01932 0.02115 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02224 0.02231 Eigenvalues --- 0.02237 0.02243 0.02257 0.02266 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02489 Eigenvalues --- 0.02537 0.02589 0.02740 0.03256 0.04027 Eigenvalues --- 0.04897 0.05036 0.05148 0.05247 0.05577 Eigenvalues --- 0.05672 0.05745 0.06024 0.06343 0.06474 Eigenvalues --- 0.07515 0.08194 0.08600 0.09367 0.12525 Eigenvalues --- 0.14830 0.15255 0.15574 0.15961 0.15982 Eigenvalues --- 0.15987 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16021 0.16049 0.16075 0.16468 0.17106 Eigenvalues --- 0.17975 0.19608 0.20496 0.21900 0.22170 Eigenvalues --- 0.22644 0.22871 0.23078 0.23961 0.24008 Eigenvalues --- 0.24279 0.24511 0.24737 0.24983 0.25072 Eigenvalues --- 0.25268 0.25862 0.26219 0.27067 0.27895 Eigenvalues --- 0.28532 0.29419 0.29851 0.30202 0.31971 Eigenvalues --- 0.32833 0.33248 0.34133 0.34635 0.34970 Eigenvalues --- 0.35001 0.35053 0.35301 0.35395 0.35839 Eigenvalues --- 0.35934 0.35949 0.35985 0.36030 0.36063 Eigenvalues --- 0.36154 0.36312 0.36462 0.36507 0.36843 Eigenvalues --- 0.37691 0.41450 0.41929 0.42478 0.42961 Eigenvalues --- 0.43565 0.45029 0.45508 0.46292 0.46757 Eigenvalues --- 0.47061 0.47414 0.47870 0.48189 0.48348 Eigenvalues --- 0.48601 0.49732 0.50045 0.51592 0.52458 Eigenvalues --- 0.53555 0.53801 0.55833 0.57421 0.61631 Eigenvalues --- 0.65735 0.66569 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.21394953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.18177087D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.297658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746735 -1.564403 2.599729 2 9 0 -3.557543 -0.955313 1.729926 3 9 0 -6.923255 -0.957171 -1.512685 4 8 0 -0.782809 0.323098 -1.210253 5 7 0 -2.190540 1.985931 0.815608 6 7 0 1.565208 -1.041318 0.233655 7 7 0 -1.982719 2.729264 -0.292238 8 7 0 -3.806373 3.454606 0.811102 9 7 0 8.667103 0.760903 -1.745531 10 6 0 -1.503992 -0.181542 -0.113316 11 6 0 -0.863010 -1.542952 0.272726 12 6 0 -1.380962 0.814000 1.059723 13 6 0 -2.968606 -0.394065 -0.487074 14 6 0 -0.774518 -2.470673 -0.935674 15 6 0 0.493455 -1.360935 0.887005 16 6 0 -3.929608 -0.773156 0.442980 17 6 0 -3.407219 -0.213255 -1.795952 18 6 0 2.658371 -0.932562 1.061909 19 6 0 -5.260546 -0.969094 0.133834 20 6 0 -4.733959 -0.399361 -2.159461 21 6 0 -3.286337 2.421586 1.449629 22 6 0 2.399044 -1.179741 2.382763 23 6 0 -5.637143 -0.774489 -1.182887 24 6 0 3.955785 -0.572925 0.480532 25 6 0 -2.976770 3.597030 -0.247048 26 6 0 5.120938 -0.528473 1.253792 27 6 0 4.037097 -0.265716 -0.881612 28 6 0 6.333017 -0.185093 0.687690 29 6 0 5.244478 0.078284 -1.459415 30 6 0 6.401145 0.120774 -0.675773 31 6 0 7.651174 0.474087 -1.265720 32 1 0 -1.516322 -1.984662 1.025775 33 1 0 -0.338641 1.115801 1.145252 34 1 0 -1.705247 0.377004 1.998947 35 1 0 -0.101531 -2.047640 -1.677082 36 1 0 -1.756198 -2.607057 -1.386161 37 1 0 -0.393829 -3.444343 -0.632747 38 1 0 -1.026853 1.259207 -1.300690 39 1 0 -2.679478 0.074670 -2.539643 40 1 0 -5.971751 -1.258828 0.891618 41 1 0 -5.066928 -0.258223 -3.176678 42 1 0 -3.653758 1.967928 2.354821 43 1 0 3.073756 -1.158488 3.221033 44 1 0 -3.098787 4.356372 -1.001085 45 1 0 5.085956 -0.768367 2.306872 46 1 0 3.137397 -0.300166 -1.477316 47 1 0 7.227784 -0.154414 1.292111 48 1 0 5.298388 0.314694 -2.512209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724071 4.673601 0.000000 4 O 4.518642 4.240063 6.279779 0.000000 5 N 4.941208 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337491 8.666648 3.075661 4.858863 7 N 5.852261 4.488354 6.283963 2.841157 1.350206 8 N 7.008597 4.511490 5.880367 4.799392 2.183563 9 N 9.328481 12.824437 15.686467 9.475180 11.222680 10 C 3.786646 2.865892 5.650508 1.406427 2.456051 11 C 2.829608 3.119177 6.344872 2.384911 3.809209 12 C 3.543376 2.883946 6.361708 2.398242 1.445140 13 C 4.970090 2.361554 4.124102 2.411435 2.822542 14 C 3.954062 4.140890 6.358506 2.807244 4.993338 15 C 1.743265 4.157599 7.805711 2.977131 4.290739 16 C 5.210165 1.351978 3.580559 3.719852 3.282647 17 C 6.197011 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251748 9.921527 4.310583 5.664822 19 C 6.520925 2.334078 2.340035 4.850408 4.315313 20 C 7.351545 4.101264 2.349997 4.127291 4.583626 21 C 5.785889 3.399348 5.780871 4.212634 1.338862 22 C 1.710311 5.996457 10.105904 5.029163 5.791523 23 C 7.462308 3.583561 1.340233 4.976947 4.846954 24 C 3.971400 7.626093 11.066800 5.110370 6.666133 25 C 6.972017 4.996954 6.157704 4.057076 2.083995 26 C 4.692372 8.702008 12.365264 6.453753 7.744156 27 C 4.963145 8.060660 11.000258 4.866847 6.836222 28 C 6.063410 9.975103 13.459811 7.382102 8.796632 29 C 6.277320 9.418906 12.211827 6.037400 8.005894 30 C 6.748413 10.301495 13.394103 7.206649 8.917403 31 C 8.171194 11.689842 14.646619 8.435517 10.172361 32 H 2.788436 2.392064 6.060894 3.296001 4.032908 33 H 3.236825 3.872039 7.397228 2.524692 2.072516 34 H 3.184684 2.297485 6.429555 3.339575 2.055346 35 H 4.386819 4.974425 6.910287 2.510471 5.181424 36 H 4.820696 3.960189 5.425552 3.092610 5.111944 37 H 3.909471 4.667610 7.042281 3.831244 5.900321 38 H 5.131438 4.526934 6.302764 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329452 3.892260 40 H 6.938953 2.573574 2.603272 5.817686 4.983151 41 H 8.298895 5.180632 2.589083 4.749572 5.408159 42 H 5.648157 2.990834 5.848369 4.863905 2.123796 43 H 2.442501 6.799912 11.062948 6.058423 6.586824 44 H 7.925243 5.990232 6.566737 4.655621 3.121583 45 H 4.421343 8.664750 12.603404 6.928483 7.921958 46 H 4.892428 7.452371 10.082143 3.978416 6.234633 47 H 6.760320 10.823881 14.448640 8.405917 9.670210 48 H 7.097919 9.901320 12.328229 6.219012 8.363697 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589604 10.927269 13.014608 0.000000 10 C 3.206181 2.955331 4.401941 10.344250 0.000000 11 C 2.479799 4.452500 5.824846 10.010202 1.553488 12 C 3.578339 2.420361 3.594056 10.432444 1.543457 13 C 4.636147 3.281024 4.147214 11.760416 1.526419 14 C 2.980722 5.377091 6.881301 10.012151 2.539395 15 C 1.295252 4.924610 6.456294 8.845392 2.526144 16 C 5.505337 4.074049 4.245548 12.877114 2.557946 17 C 5.434154 3.598440 4.517660 12.113661 2.540579 18 C 1.375804 6.064849 7.816846 6.845028 4.389812 19 C 6.826866 4.960196 4.705575 14.159955 3.846170 20 C 6.768945 4.565538 4.953556 13.457563 3.829731 21 C 6.083403 2.197314 1.321092 12.484056 3.520771 22 C 2.309352 6.452581 7.902816 7.752256 4.739251 23 C 7.345179 5.140463 5.021250 14.397411 4.310279 24 C 2.448509 6.838673 8.751079 5.378752 5.505906 25 C 6.509602 1.320303 1.352112 12.077618 4.057655 26 C 3.734556 7.966492 9.785591 4.820136 6.773407 27 C 2.820570 6.749478 8.844553 4.820504 5.594733 28 C 4.865313 8.865957 10.773574 3.501918 7.877839 29 C 4.202025 7.786036 9.923341 3.501742 6.886315 30 C 5.056065 8.788656 10.840602 2.586255 7.930885 31 C 6.448531 9.942101 12.019654 1.159566 9.250673 32 H 3.318611 4.916887 5.905596 10.905064 2.132820 33 H 3.018082 2.715259 4.196050 9.464989 2.150613 34 H 3.977910 3.295398 3.911182 11.034226 2.194113 35 H 2.727933 5.317468 7.084605 9.207689 2.809730 36 H 4.013362 5.451999 6.765718 10.959813 2.750793 37 H 3.219163 6.383882 7.831071 10.051014 3.485419 38 H 3.790173 2.022801 4.123734 9.716943 1.926987 39 H 5.191721 3.547277 4.890946 11.395018 2.708223 40 H 7.568750 5.763573 5.187659 15.010993 4.704392 41 H 7.498589 5.172758 5.592538 13.845953 4.699423 42 H 6.386902 3.221634 2.148621 13.041220 3.915791 43 H 3.348712 7.281869 8.626968 7.722458 5.747006 44 H 7.239648 2.096558 2.144267 12.325493 4.891234 45 H 4.094923 8.303912 9.957126 5.620077 7.044792 46 H 2.438956 6.066089 8.218949 5.636972 4.839118 47 H 5.828524 9.780548 11.619338 3.483779 8.844200 48 H 4.828578 7.985795 10.188234 3.483553 7.230028 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524404 0.000000 14 C 1.526017 3.890817 3.054106 0.000000 15 C 1.500155 2.876389 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390049 3.838860 4.483986 17 C 3.538435 3.649089 1.392205 3.573113 4.871415 18 C 3.659987 4.400761 5.861075 4.259207 2.213811 19 C 4.436996 4.368966 2.443190 4.850055 5.816299 20 C 4.712492 4.803954 2.431744 4.633051 6.126290 21 C 4.793243 2.523255 3.432152 5.994423 5.376881 22 C 3.901945 4.473688 6.137175 4.769698 2.429278 23 C 5.049920 5.066327 2.783876 5.155897 6.497122 24 C 4.919849 5.544357 6.993957 5.289882 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157107 26 C 6.148113 6.641883 8.275832 6.581968 4.716050 27 C 5.193734 5.855761 7.017977 5.293051 4.109125 28 C 7.334765 7.787302 9.377843 7.640435 5.960103 29 C 6.552108 7.126274 8.283918 6.557423 5.490833 30 C 7.512361 8.003355 9.385781 7.633694 6.287967 31 C 8.884063 9.332883 10.683618 8.931563 7.696393 32 H 1.090417 2.802139 2.632079 2.152617 2.108908 33 H 2.846969 1.088500 3.443965 4.169297 2.625509 34 H 2.715775 1.085481 2.893255 4.193747 3.015151 35 H 2.153209 4.161253 3.517179 1.086993 2.720314 36 H 2.163795 4.222177 2.678735 1.088685 3.432351 37 H 2.157615 4.687470 3.994358 1.088450 2.727179 38 H 3.217853 2.427994 2.676880 3.756184 3.736642 39 H 3.718289 3.897202 2.125170 3.560949 4.885732 40 H 5.153930 5.039863 3.415770 5.640815 6.466014 41 H 5.587651 5.716914 3.413998 5.323704 6.974766 42 H 4.944661 2.859096 3.758299 6.230454 5.516810 43 H 4.933401 5.329773 7.130535 5.814572 3.485200 44 H 6.436095 4.443676 4.779938 7.212146 7.011184 45 H 6.334660 6.773499 8.533593 6.910651 4.843369 46 H 4.539869 5.300330 6.186490 4.506390 3.702118 47 H 8.272129 8.666160 10.353226 8.623510 6.853539 48 H 7.012098 7.590897 8.540883 6.864686 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618909 6.743601 0.000000 19 C 1.380347 2.780321 7.973199 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410795 4.182200 6.836680 4.138301 4.804049 22 C 6.631735 7.218618 1.368577 7.985698 8.492380 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888024 7.715282 1.466499 9.231354 9.083575 25 C 4.525767 4.135536 7.347475 5.119589 4.766149 26 C 9.090087 9.062548 2.502867 10.451013 10.430051 27 C 8.091998 7.500441 2.474438 9.379341 8.864659 28 C 10.282373 10.051939 3.768524 11.633234 11.429354 29 C 9.407864 8.663147 3.750577 10.676655 10.014360 30 C 10.429534 9.877772 4.258803 11.740456 11.245550 31 C 11.772416 11.092414 5.685472 13.067289 12.448020 32 H 2.762489 3.830864 4.305378 3.980722 4.797092 33 H 4.117814 4.453453 3.631091 5.440120 5.704004 34 H 2.948166 4.200758 4.651254 4.234475 5.202710 35 H 4.557757 3.782416 4.045062 5.572980 4.940537 36 H 3.381222 2.936680 5.318401 4.156171 3.786684 37 H 4.560062 4.568753 4.300794 5.513569 5.517200 38 H 3.949288 2.842459 4.895570 4.994732 4.151020 39 H 3.343303 1.079622 6.517540 3.859901 2.142460 40 H 2.146508 3.859155 8.637966 1.078886 3.402924 41 H 3.828914 2.159412 8.837455 3.391507 1.079593 42 H 3.353323 4.695450 7.065935 4.017543 5.210531 43 H 7.544081 8.250251 2.210295 8.889727 9.512433 44 H 5.393297 4.648487 8.085397 5.858484 5.160680 45 H 9.206222 9.448563 2.733141 10.574143 10.794213 46 H 7.338516 6.552944 2.660273 8.577221 7.901481 47 H 11.206751 11.074425 4.640909 12.568361 12.452174 48 H 9.750511 8.750963 4.615154 10.960873 10.063910 21 22 23 24 25 21 C 0.000000 22 C 6.794399 0.000000 23 C 4.761441 8.801045 0.000000 24 C 7.896492 2.531827 9.738165 0.000000 25 C 2.087154 7.657208 5.202264 8.122698 0.000000 26 C 8.911985 3.017853 11.033324 1.399103 9.211145 27 C 8.141804 3.764944 9.692292 1.398723 8.032299 28 C 9.995364 4.397584 12.129764 2.417553 10.092093 29 C 9.312809 4.943829 10.918487 2.418305 9.024430 30 C 10.181276 5.202191 12.082178 2.792498 10.010667 31 C 11.436565 6.605410 13.347103 4.219186 11.124013 32 H 4.767350 4.221304 4.829479 5.677521 5.908322 33 H 3.238307 3.780988 6.088312 4.662161 3.880042 34 H 2.642331 4.406356 5.187466 5.937611 4.126722 35 H 6.316114 4.846489 5.701591 4.826168 6.494174 36 H 5.972460 5.788613 4.296668 6.344208 6.424801 37 H 6.863820 4.692746 5.909578 5.329500 7.510079 38 H 3.744416 5.590444 5.040295 5.599656 3.221453 39 H 4.668039 7.182967 3.362981 7.318985 4.213241 40 H 4.590019 8.502939 2.156413 9.959690 5.817717 41 H 5.635122 9.354000 2.137026 9.740820 5.273942 42 H 1.077115 6.822391 4.895921 8.238570 3.143566 43 H 7.510365 1.076282 9.768404 2.937891 8.441055 44 H 3.128030 8.504418 5.727306 8.732706 1.077061 45 H 9.000331 2.719280 11.276671 2.156618 9.517708 46 H 7.565666 4.027285 8.792282 2.139469 7.354233 47 H 10.826233 5.055447 13.115504 3.397027 10.980677 48 H 9.686726 5.882200 11.069745 3.398080 9.186018 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397776 0.000000 31 C 3.708795 3.708962 2.447011 2.446705 1.426689 32 H 6.798949 6.118281 8.060079 7.492685 8.367461 33 H 5.702844 5.016359 6.812688 6.247555 7.052015 34 H 6.926179 6.456410 8.163886 7.768408 8.540103 35 H 6.178355 4.575616 7.103847 5.757320 6.927440 36 H 7.654075 6.268868 8.694951 7.498391 8.630640 37 H 6.517207 5.458819 7.590569 6.699461 7.673564 38 H 6.893222 5.305149 7.759339 6.383522 7.540670 39 H 8.694850 6.926565 9.576441 7.997248 9.270051 40 H 11.122605 10.213112 12.353211 11.537721 12.547851 41 H 11.112818 9.388858 12.037335 10.458839 11.743716 42 H 9.189101 8.637877 10.351353 9.863962 10.662905 43 H 2.908249 4.307756 4.241239 5.305490 5.281394 44 H 9.823954 8.502872 10.603575 9.387341 10.406480 45 H 1.080626 3.393994 2.125353 3.863530 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399786 2.152122 48 H 3.863312 2.141629 3.399940 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370288 3.318746 0.000000 34 H 9.910100 2.561293 1.772633 0.000000 35 H 8.162889 3.051399 4.246074 4.686575 0.000000 36 H 9.899828 2.502469 4.719871 4.512889 1.770735 37 H 8.970888 2.478176 4.894818 4.821652 1.768291 38 H 8.713540 4.021779 2.544963 3.482256 3.454436 39 H 10.416563 4.278549 4.487975 4.651809 3.448771 40 H 13.901121 4.516157 6.118425 4.701615 6.455999 41 H 12.881698 5.766109 6.551620 6.204153 5.486891 42 H 11.964170 4.685932 3.630314 2.540548 6.708155 43 H 6.614303 5.154661 4.596271 5.166246 5.904622 44 H 11.432578 6.842593 4.767229 5.174700 7.102949 45 H 4.570279 6.834519 5.858814 6.893992 6.664717 46 H 4.584586 5.546178 4.578828 5.999513 3.685678 47 H 2.667728 8.937569 7.673708 8.976695 8.131376 48 H 2.667347 8.015275 6.767192 8.330984 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792729 0.000000 39 H 3.061801 4.609110 2.381029 0.000000 40 H 4.977638 6.181697 5.966467 4.938707 0.000000 41 H 4.436655 6.201678 4.705755 2.493301 4.286135 42 H 6.206945 6.988947 4.556938 5.337549 4.233912 43 H 6.830302 5.665765 6.565533 8.234425 9.341168 44 H 7.102125 8.264602 3.738330 4.569022 6.585342 45 H 7.989639 6.769805 7.381870 9.192463 11.158690 46 H 5.410852 4.802989 4.450148 5.924953 9.460838 47 H 9.690228 8.521602 8.766982 10.624907 13.251711 48 H 7.718276 7.075597 6.509113 7.981523 11.877627 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392878 7.468885 0.000000 44 H 5.468206 4.156292 9.291945 0.000000 45 H 11.550352 9.158177 2.244289 10.207623 0.000000 46 H 8.378576 8.120918 4.776531 7.797444 4.282077 47 H 13.082079 11.137398 4.688801 11.499740 2.448287 48 H 10.402381 10.322890 6.323710 9.440933 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010960186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612798692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000713 -0.000003287 -0.000001831 2 9 0.000000457 -0.000003361 -0.000000774 3 9 0.000000380 0.000000043 -0.000000454 4 8 -0.000000114 0.000001302 0.000000513 5 7 -0.000000825 -0.000001701 0.000002740 6 7 0.000000684 0.000000150 -0.000001534 7 7 -0.000000634 0.000000120 0.000003858 8 7 -0.000001008 -0.000002296 0.000005290 9 7 -0.000000386 0.000004806 0.000000333 10 6 0.000000284 -0.000000051 -0.000000046 11 6 0.000000377 -0.000000793 -0.000001962 12 6 -0.000000175 -0.000001744 0.000001391 13 6 0.000000273 -0.000000207 0.000000072 14 6 0.000000590 0.000000943 -0.000003153 15 6 0.000000446 -0.000000907 -0.000001574 16 6 -0.000000303 -0.000001871 -0.000000319 17 6 -0.000000390 0.000001429 -0.000000331 18 6 0.000000127 -0.000000734 -0.000001230 19 6 0.000000345 -0.000001642 -0.000000883 20 6 -0.000000305 0.000001428 0.000000171 21 6 -0.000000694 -0.000002828 0.000003966 22 6 0.000000561 -0.000002389 -0.000001779 23 6 0.000000096 -0.000000059 -0.000000397 24 6 0.000000243 0.000000496 -0.000000942 25 6 -0.000000924 -0.000000804 0.000005014 26 6 0.000000087 -0.000000247 -0.000000957 27 6 -0.000000032 0.000002370 -0.000000642 28 6 0.000000074 0.000000805 -0.000000401 29 6 -0.000000427 0.000003458 -0.000000304 30 6 -0.000000148 0.000002752 -0.000000431 31 6 -0.000000118 0.000003956 0.000000067 32 1 0.000000533 -0.000001842 -0.000002320 33 1 -0.000000187 -0.000001648 0.000001688 34 1 -0.000000002 -0.000003222 0.000000809 35 1 0.000000432 0.000002235 -0.000002591 36 1 0.000000572 0.000001345 -0.000003176 37 1 0.000000892 0.000000744 -0.000004394 38 1 -0.000000636 0.000001426 0.000001961 39 1 -0.000000184 0.000002650 0.000000466 40 1 0.000000467 -0.000002902 -0.000001043 41 1 -0.000000192 0.000002764 0.000000263 42 1 -0.000000376 -0.000004176 0.000002986 43 1 0.000000535 -0.000003443 -0.000001784 44 1 -0.000001367 0.000000428 0.000006206 45 1 0.000000410 -0.000001620 -0.000001400 46 1 -0.000000024 0.000002896 -0.000000509 47 1 0.000000205 0.000000332 -0.000000693 48 1 -0.000000334 0.000004898 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000086 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 21 50 DE= -4.55D-12 DEPred=-1.30D-11 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00249 0.00314 0.00361 0.00630 Eigenvalues --- 0.00822 0.00993 0.01280 0.01441 0.01608 Eigenvalues --- 0.01706 0.01866 0.01930 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02213 0.02226 0.02231 Eigenvalues --- 0.02237 0.02242 0.02257 0.02270 0.02286 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02489 Eigenvalues --- 0.02537 0.02586 0.02743 0.03242 0.04019 Eigenvalues --- 0.04917 0.05020 0.05164 0.05343 0.05579 Eigenvalues --- 0.05670 0.05746 0.06012 0.06428 0.06564 Eigenvalues --- 0.07543 0.08199 0.08636 0.09343 0.12511 Eigenvalues --- 0.14840 0.15358 0.15537 0.15939 0.15980 Eigenvalues --- 0.15988 0.16001 0.16002 0.16012 0.16015 Eigenvalues --- 0.16017 0.16052 0.16072 0.16499 0.17116 Eigenvalues --- 0.17978 0.19595 0.20537 0.21824 0.22110 Eigenvalues --- 0.22624 0.22827 0.23070 0.23925 0.24039 Eigenvalues --- 0.24261 0.24490 0.24747 0.24978 0.25066 Eigenvalues --- 0.25243 0.25880 0.25896 0.27133 0.27767 Eigenvalues --- 0.28472 0.29419 0.29791 0.30122 0.31942 Eigenvalues --- 0.32796 0.33178 0.34180 0.34654 0.34964 Eigenvalues --- 0.35000 0.35047 0.35278 0.35367 0.35788 Eigenvalues --- 0.35933 0.35957 0.35989 0.36024 0.36060 Eigenvalues --- 0.36135 0.36314 0.36455 0.36544 0.36767 Eigenvalues --- 0.37426 0.41603 0.41937 0.42450 0.42969 Eigenvalues --- 0.43683 0.45111 0.45484 0.46177 0.46976 Eigenvalues --- 0.47162 0.47388 0.47980 0.48195 0.48346 Eigenvalues --- 0.48691 0.49672 0.50027 0.51282 0.52447 Eigenvalues --- 0.53476 0.53778 0.55892 0.57621 0.61683 Eigenvalues --- 0.65648 0.67260 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.09238099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34820 0.65180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 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0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13625 -0.00000 -0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D88 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07026 0.00000 0.00004 0.00000 0.00004 -3.07022 D90 0.07104 0.00000 0.00004 0.00000 0.00004 0.07108 D91 0.07331 0.00000 0.00004 0.00000 0.00005 0.07336 D92 -3.06858 0.00000 0.00004 0.00000 0.00005 -3.06853 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 -0.00000 0.00000 0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13460 -0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.435339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746737 -1.564401 2.599737 2 9 0 -3.557545 -0.955300 1.729930 3 9 0 -6.923252 -0.957179 -1.512685 4 8 0 -0.782807 0.323090 -1.210255 5 7 0 -2.190539 1.985935 0.815596 6 7 0 1.565207 -1.041317 0.233662 7 7 0 -1.982718 2.729261 -0.292254 8 7 0 -3.806369 3.454613 0.811086 9 7 0 8.667094 0.760916 -1.745535 10 6 0 -1.503991 -0.181543 -0.113316 11 6 0 -0.863010 -1.542951 0.272735 12 6 0 -1.380961 0.814005 1.059718 13 6 0 -2.968604 -0.394067 -0.487074 14 6 0 -0.774518 -2.470680 -0.935659 15 6 0 0.493455 -1.360933 0.887013 16 6 0 -3.929609 -0.773152 0.442982 17 6 0 -3.407216 -0.213267 -1.795954 18 6 0 2.658372 -0.932563 1.061914 19 6 0 -5.260546 -0.969091 0.133835 20 6 0 -4.733956 -0.399375 -2.159463 21 6 0 -3.286333 2.421597 1.449618 22 6 0 2.399047 -1.179742 2.382768 23 6 0 -5.637141 -0.774495 -1.182887 24 6 0 3.955784 -0.572925 0.480536 25 6 0 -2.976769 3.597029 -0.247068 26 6 0 5.120948 -0.528525 1.253782 27 6 0 4.037083 -0.265662 -0.881598 28 6 0 6.333025 -0.185141 0.687678 29 6 0 5.244462 0.078342 -1.459402 30 6 0 6.401140 0.120781 -0.675772 31 6 0 7.651167 0.474098 -1.265722 32 1 0 -1.516324 -1.984656 1.025786 33 1 0 -0.338640 1.115806 1.145247 34 1 0 -1.705248 0.377013 1.998944 35 1 0 -0.101530 -2.047652 -1.677069 36 1 0 -1.756198 -2.607065 -1.386146 37 1 0 -0.393832 -3.444349 -0.632726 38 1 0 -1.026854 1.259198 -1.300700 39 1 0 -2.679473 0.074652 -2.539646 40 1 0 -5.971752 -1.258819 0.891620 41 1 0 -5.066923 -0.258244 -3.176682 42 1 0 -3.653752 1.967945 2.354814 43 1 0 3.073759 -1.158487 3.221037 44 1 0 -3.098787 4.356366 -1.001109 45 1 0 5.085975 -0.768466 2.306852 46 1 0 3.137374 -0.300073 -1.477291 47 1 0 7.227801 -0.154503 1.292089 48 1 0 5.298362 0.314795 -2.512186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724074 4.673601 0.000000 4 O 4.518647 4.240064 6.279779 0.000000 5 N 4.941218 3.369803 6.039982 2.975036 0.000000 6 N 2.557699 5.337491 8.666646 3.075658 4.858861 7 N 5.852271 4.488351 6.283961 2.841157 1.350206 8 N 7.008606 4.511488 5.880372 4.799395 2.183562 9 N 9.328481 12.824432 15.686459 9.475170 11.222668 10 C 3.786651 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384911 3.809208 12 C 3.543385 2.883945 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140891 6.358504 2.807245 4.993338 15 C 1.743265 4.157601 7.805710 2.977132 4.290740 16 C 5.210170 1.351978 3.580559 3.719853 3.282645 17 C 6.197014 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251750 9.921526 4.310583 5.664824 19 C 6.520929 2.334078 2.340035 4.850408 4.315312 20 C 7.351548 4.101264 2.349997 4.127291 4.583628 21 C 5.785897 3.399347 5.780878 4.212636 1.338862 22 C 1.710311 5.996462 10.105907 5.029166 5.791531 23 C 7.462311 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626094 11.066798 5.110368 6.666132 25 C 6.972027 4.996950 6.157704 4.057077 2.083995 26 C 4.692372 8.702016 12.365268 6.453762 7.744182 27 C 4.963143 8.060648 11.000246 4.866825 6.836186 28 C 6.063410 9.975110 13.459812 7.382108 8.796652 29 C 6.277319 9.418894 12.211814 6.037379 8.005858 30 C 6.748412 10.301492 13.394097 7.206642 8.917394 31 C 8.171193 11.689838 14.646612 8.435508 10.172350 32 H 2.788437 2.392065 6.060893 3.296001 4.032907 33 H 3.236834 3.872038 7.397228 2.524693 2.072516 34 H 3.184694 2.297483 6.429555 3.339575 2.055346 35 H 4.386816 4.974426 6.910286 2.510472 5.181425 36 H 4.820694 3.960191 5.425549 3.092610 5.111943 37 H 3.909465 4.667611 7.042278 3.831245 5.900320 38 H 5.131446 4.526932 6.302760 0.971616 2.522106 39 H 6.390514 4.478960 4.486533 2.329452 3.892262 40 H 6.938958 2.573574 2.603272 5.817686 4.983149 41 H 8.298898 5.180632 2.589083 4.749572 5.408161 42 H 5.648164 2.990835 5.848378 4.863907 2.123795 43 H 2.442501 6.799918 11.062951 6.058426 6.586833 44 H 7.925253 5.990227 6.566735 4.655622 3.121582 45 H 4.421344 8.664767 12.603413 6.928502 7.922009 46 H 4.892426 7.452351 10.082125 3.978374 6.234567 47 H 6.760321 10.823893 14.448645 8.405930 9.670245 48 H 7.097917 9.901302 12.328211 6.218980 8.363641 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589602 10.927256 13.014592 0.000000 10 C 3.206179 2.955331 4.401942 10.344242 0.000000 11 C 2.479799 4.452500 5.824846 10.010200 1.553488 12 C 3.578337 2.420361 3.594055 10.432434 1.543457 13 C 4.636145 3.281022 4.147217 11.760408 1.526419 14 C 2.980722 5.377091 6.881303 10.012151 2.539395 15 C 1.295252 4.924611 6.456294 8.845391 2.526145 16 C 5.505337 4.074046 4.245549 12.877108 2.557947 17 C 5.434151 3.598441 4.517668 12.113652 2.540579 18 C 1.375804 6.064853 7.816848 6.845027 4.389813 19 C 6.826865 4.960193 4.705577 14.159948 3.846170 20 C 6.768943 4.565538 4.953565 13.457554 3.829731 21 C 6.083401 2.197314 1.321092 12.484042 3.520773 22 C 2.309352 6.452590 7.902824 7.752256 4.739255 23 C 7.345177 5.140461 5.021256 14.397403 4.310279 24 C 2.448508 6.838673 8.751077 5.378752 5.505904 25 C 6.509601 1.320303 1.352112 12.077603 4.057656 26 C 3.734554 7.966522 9.785620 4.820136 6.773416 27 C 2.820570 6.749437 8.844511 4.820504 5.594715 28 C 4.865312 8.865980 10.773596 3.501918 7.877844 29 C 4.202025 7.785996 9.923299 3.501742 6.886298 30 C 5.056064 8.788648 10.840591 2.586255 7.930879 31 C 6.448530 9.942090 12.019640 1.159567 9.250666 32 H 3.318612 4.916886 5.905595 10.905063 2.132820 33 H 3.018080 2.715261 4.196049 9.464979 2.150613 34 H 3.977909 3.295398 3.911181 11.034219 2.194112 35 H 2.727932 5.317469 7.084608 9.207688 2.809730 36 H 4.013362 5.451998 6.765720 10.959812 2.750793 37 H 3.219165 6.383882 7.831072 10.051019 3.485419 38 H 3.790173 2.022801 4.123735 9.716933 1.926986 39 H 5.191718 3.547279 4.890954 11.395007 2.708223 40 H 7.568750 5.763569 5.187660 15.010987 4.704393 41 H 7.498587 5.172758 5.592548 13.845942 4.699424 42 H 6.386899 3.221634 2.148621 13.041205 3.915793 43 H 3.348712 7.281879 8.626977 7.722457 5.747010 44 H 7.239647 2.096558 2.144267 12.325477 4.891234 45 H 4.094920 8.303968 9.957184 5.620077 7.044809 46 H 2.438957 6.066014 8.218875 5.636972 4.839085 47 H 5.828522 9.780588 11.619380 3.483779 8.844211 48 H 4.828578 7.985730 10.188166 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054106 0.000000 15 C 1.500155 2.876390 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838860 4.483987 17 C 3.538434 3.649090 1.392205 3.573111 4.871415 18 C 3.659987 4.400763 5.861075 4.259206 2.213810 19 C 4.436996 4.368966 2.443190 4.850055 5.816299 20 C 4.712491 4.803955 2.431744 4.633049 6.126290 21 C 4.793244 2.523255 3.432156 5.994425 5.376881 22 C 3.901945 4.473695 6.137178 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155896 6.497122 24 C 4.919848 5.544355 6.993955 5.289881 3.574060 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148111 6.641903 8.275839 6.581956 4.716049 27 C 5.193733 5.855732 7.017962 5.293065 4.109125 28 C 7.334763 7.787316 9.377847 7.640425 5.960101 29 C 6.552106 7.126247 8.283903 6.557434 5.490833 30 C 7.512359 8.003348 9.385775 7.633694 6.287966 31 C 8.884061 9.332874 10.683611 8.931564 7.696392 32 H 1.090417 2.802138 2.632078 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625510 34 H 2.715773 1.085481 2.893254 4.193746 3.015152 35 H 2.153209 4.161253 3.517179 1.086993 2.720313 36 H 2.163795 4.222176 2.678734 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756184 3.736644 39 H 3.718288 3.897203 2.125170 3.560947 4.885731 40 H 5.153930 5.039863 3.415770 5.640815 6.466014 41 H 5.587650 5.716915 3.413998 5.323701 6.974765 42 H 4.944662 2.859096 3.758305 6.230456 5.516810 43 H 4.933402 5.329781 7.130539 5.814569 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334657 6.773539 8.533607 6.910629 4.843367 46 H 4.539869 5.300277 6.186464 4.506418 3.702117 47 H 8.272127 8.666186 10.353236 8.623494 6.853538 48 H 7.012098 7.590855 8.540861 6.864706 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618910 6.743601 0.000000 19 C 1.380347 2.780321 7.973200 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410797 4.182207 6.836682 4.138305 4.804057 22 C 6.631739 7.218620 1.368577 7.985702 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888024 7.715279 1.466499 9.231353 9.083572 25 C 4.525765 4.135539 7.347479 5.119587 4.766152 26 C 9.090094 9.062553 2.502867 10.451019 10.430055 27 C 8.091986 7.500426 2.474437 9.379329 8.864645 28 C 10.282378 10.051941 3.768524 11.633237 11.429356 29 C 9.407852 8.663131 3.750576 10.676643 10.014345 30 C 10.429529 9.877765 4.258803 11.740451 11.245543 31 C 11.772411 11.092405 5.685472 13.067283 12.448011 32 H 2.762489 3.830863 4.305379 3.980722 4.797091 33 H 4.117814 4.453454 3.631094 5.440120 5.704006 34 H 2.948165 4.200758 4.651257 4.234474 5.202710 35 H 4.557758 3.782415 4.045059 5.572981 4.940535 36 H 3.381222 2.936677 5.318400 4.156171 3.786681 37 H 4.560062 4.568750 4.300793 5.513568 5.517197 38 H 3.949286 2.842456 4.895574 4.994728 4.151017 39 H 3.343303 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637967 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353327 4.695459 7.065935 4.017550 5.210541 43 H 7.544086 8.250253 2.210294 8.889732 9.512436 44 H 5.393294 4.648489 8.085401 5.858480 5.160682 45 H 9.206236 9.448574 2.733141 10.574155 10.794222 46 H 7.338494 6.552919 2.660273 8.577201 7.901459 47 H 11.206761 11.074432 4.640909 12.568369 12.452180 48 H 9.750492 8.750939 4.615154 10.960855 10.063889 21 22 23 24 25 21 C 0.000000 22 C 6.794406 0.000000 23 C 4.761448 8.801047 0.000000 24 C 7.896489 2.531827 9.738163 0.000000 25 C 2.087154 7.657217 5.202264 8.122697 0.000000 26 C 8.912011 3.017854 11.033328 1.399103 9.211176 27 C 8.141766 3.764942 9.692280 1.398724 8.032256 28 C 9.995384 4.397584 12.129766 2.417553 10.092117 29 C 9.312771 4.943828 10.918474 2.418304 9.024386 30 C 10.181265 5.202190 12.082172 2.792497 10.010657 31 C 11.436552 6.605409 13.347096 4.219186 11.124000 32 H 4.767350 4.221304 4.829478 5.677521 5.908321 33 H 3.238306 3.780996 6.088313 4.662160 3.880042 34 H 2.642330 4.406364 5.187466 5.937611 4.126721 35 H 6.316117 4.846486 5.701590 4.826165 6.494176 36 H 5.972463 5.788612 4.296667 6.344207 6.424801 37 H 6.863822 4.692741 5.909576 5.329501 7.510080 38 H 3.744418 5.590452 5.040291 5.599656 3.221454 39 H 4.668046 7.182968 3.362981 7.318982 4.213246 40 H 4.590021 8.502943 2.156413 9.959689 5.817713 41 H 5.635131 9.354002 2.137026 9.740817 5.273947 42 H 1.077115 6.822396 4.895930 8.238566 3.143566 43 H 7.510373 1.076282 9.768407 2.937890 8.441065 44 H 3.128030 8.504428 5.727305 8.732706 1.077061 45 H 9.000383 2.719282 11.276681 2.156618 9.517767 46 H 7.565600 4.027282 8.792262 2.139469 7.354155 47 H 10.826270 5.055449 13.115510 3.397027 10.980721 48 H 9.686666 5.882198 11.069725 3.398080 9.185947 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447011 2.446705 1.426689 32 H 6.798947 6.118283 8.060078 7.492686 8.367460 33 H 5.702869 5.016325 6.812706 6.247524 7.052008 34 H 6.926198 6.456386 8.163900 7.768386 8.540098 35 H 6.178342 4.575629 7.103835 5.757331 6.927439 36 H 7.654063 6.268879 8.694941 7.498400 8.630639 37 H 6.517188 5.458845 7.590554 6.699485 7.673568 38 H 6.893243 5.305120 7.759354 6.383494 7.540664 39 H 8.694854 6.926548 9.576442 7.997230 9.270042 40 H 11.122611 10.213101 12.353215 11.537710 12.547847 41 H 11.112820 9.388844 12.037336 10.458824 11.743708 42 H 9.189124 8.637842 10.351369 9.863927 10.662894 43 H 2.908252 4.307754 4.241241 5.305488 5.281393 44 H 9.823988 8.502827 10.603602 9.387296 10.406470 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370280 3.318746 0.000000 34 H 9.910094 2.561291 1.772633 0.000000 35 H 8.162888 3.051399 4.246075 4.686575 0.000000 36 H 9.899827 2.502469 4.719872 4.512887 1.770736 37 H 8.970893 2.478176 4.894819 4.821650 1.768291 38 H 8.713532 4.021779 2.544967 3.482257 3.454437 39 H 10.416553 4.278548 4.487977 4.651809 3.448769 40 H 13.901116 4.516158 6.118424 4.701613 6.455999 41 H 12.881689 5.766107 6.551622 6.204153 5.486889 42 H 11.964157 4.685933 3.630311 2.540546 6.708158 43 H 6.614302 5.154662 4.596279 5.166254 5.904618 44 H 11.432564 6.842591 4.767230 5.174700 7.102952 45 H 4.570280 6.834515 5.858862 6.894029 6.664694 46 H 4.584586 5.546181 4.578766 5.999470 3.685708 47 H 2.667728 8.937566 7.673740 8.976720 8.131359 48 H 2.667347 8.015277 6.767144 8.330949 5.952933 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935382 4.792730 0.000000 39 H 3.061797 4.609107 2.381027 0.000000 40 H 4.977638 6.181696 5.966464 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206948 6.988949 4.556939 5.337557 4.233918 43 H 6.830300 5.665761 6.565541 8.234427 9.341173 44 H 7.102124 8.264602 3.738330 4.569026 6.585337 45 H 7.989619 6.769767 7.381905 9.192474 11.158703 46 H 5.410875 4.803038 4.450090 5.924925 9.460820 47 H 9.690213 8.521577 8.767007 10.624913 13.251720 48 H 7.718293 7.075635 6.509067 7.981497 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392880 7.468891 0.000000 44 H 5.468209 4.156292 9.291956 0.000000 45 H 11.550360 9.158224 2.244295 10.207685 0.000000 46 H 8.378554 8.120858 4.776527 7.797364 4.282076 47 H 13.082084 11.137431 4.688804 11.499787 2.448288 48 H 10.402359 10.322836 6.323707 9.440856 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011010740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612849297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003255 -0.000001943 2 9 0.000000410 -0.000003350 -0.000000799 3 9 0.000000116 0.000000010 -0.000000534 4 8 -0.000000218 0.000001363 0.000000623 5 7 -0.000000572 -0.000001701 0.000002999 6 7 0.000000345 0.000000144 -0.000001369 7 7 -0.000000805 -0.000000133 0.000003887 8 7 -0.000000945 -0.000002252 0.000005105 9 7 -0.000000437 0.000004807 0.000000394 10 6 -0.000000004 -0.000000259 0.000000001 11 6 0.000000452 -0.000000674 -0.000001883 12 6 -0.000000134 -0.000001852 0.000001324 13 6 0.000000072 -0.000000217 -0.000000130 14 6 0.000000595 0.000001036 -0.000003096 15 6 0.000000481 -0.000001016 -0.000001755 16 6 0.000000239 -0.000001720 -0.000000550 17 6 -0.000000150 0.000001410 0.000000125 18 6 0.000000344 -0.000000660 -0.000001373 19 6 0.000000214 -0.000001712 -0.000000721 20 6 -0.000000102 0.000001506 0.000000033 21 6 -0.000000677 -0.000002826 0.000003626 22 6 0.000000522 -0.000002459 -0.000001701 23 6 0.000000121 -0.000000058 -0.000000374 24 6 0.000000165 0.000000488 -0.000000963 25 6 -0.000001061 -0.000000562 0.000005212 26 6 0.000000163 -0.000000201 -0.000001035 27 6 -0.000000059 0.000002310 -0.000000524 28 6 0.000000062 0.000000887 -0.000000604 29 6 -0.000000234 0.000003446 -0.000000269 30 6 -0.000000159 0.000002734 -0.000000280 31 6 -0.000000116 0.000003931 -0.000000007 32 1 0.000000623 -0.000001819 -0.000002360 33 1 -0.000000220 -0.000001635 0.000001649 34 1 0.000000027 -0.000003165 0.000000813 35 1 0.000000407 0.000002198 -0.000002577 36 1 0.000000594 0.000001333 -0.000003184 37 1 0.000000909 0.000000720 -0.000004416 38 1 -0.000000520 0.000001440 0.000001910 39 1 -0.000000270 0.000002612 0.000000470 40 1 0.000000423 -0.000002920 -0.000001010 41 1 -0.000000236 0.000002764 0.000000250 42 1 -0.000000384 -0.000004198 0.000003067 43 1 0.000000576 -0.000003417 -0.000001694 44 1 -0.000001373 0.000000432 0.000006217 45 1 0.000000407 -0.000001605 -0.000001359 46 1 -0.000000064 0.000002865 -0.000000547 47 1 0.000000160 0.000000363 -0.000000709 48 1 -0.000000334 0.000004866 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000148 RMS 0.000000023 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= 7.73D-12 DEPred=-2.44D-11 R=-3.17D-01 Trust test=-3.17D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00218 0.00350 0.00356 0.00611 Eigenvalues --- 0.00811 0.00994 0.01284 0.01413 0.01609 Eigenvalues --- 0.01721 0.01867 0.01939 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02208 0.02225 0.02232 Eigenvalues --- 0.02239 0.02244 0.02257 0.02268 0.02286 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02537 0.02582 0.02744 0.03243 0.04024 Eigenvalues --- 0.04917 0.05050 0.05161 0.05293 0.05590 Eigenvalues --- 0.05671 0.05746 0.06025 0.06423 0.06486 Eigenvalues --- 0.07526 0.08223 0.08644 0.09355 0.12563 Eigenvalues --- 0.14734 0.15220 0.15569 0.15958 0.15983 Eigenvalues --- 0.15989 0.16002 0.16002 0.16006 0.16016 Eigenvalues --- 0.16021 0.16050 0.16077 0.16500 0.17104 Eigenvalues --- 0.17988 0.19622 0.20681 0.21910 0.22181 Eigenvalues --- 0.22584 0.22861 0.23080 0.23927 0.24051 Eigenvalues --- 0.24277 0.24511 0.24741 0.24988 0.25068 Eigenvalues --- 0.25256 0.25869 0.26227 0.27128 0.27792 Eigenvalues --- 0.28483 0.29435 0.29847 0.30148 0.32049 Eigenvalues --- 0.32898 0.33297 0.34189 0.34667 0.34973 Eigenvalues --- 0.35005 0.35054 0.35276 0.35382 0.35827 Eigenvalues --- 0.35934 0.35949 0.35995 0.36025 0.36067 Eigenvalues --- 0.36161 0.36322 0.36462 0.36530 0.36856 Eigenvalues --- 0.37848 0.41288 0.41936 0.42454 0.42995 Eigenvalues --- 0.43671 0.45011 0.45699 0.46357 0.46867 Eigenvalues --- 0.47129 0.47410 0.47928 0.48211 0.48340 Eigenvalues --- 0.48604 0.49844 0.50036 0.51350 0.52502 Eigenvalues --- 0.53564 0.53816 0.55866 0.57437 0.61627 Eigenvalues --- 0.65734 0.66680 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.61981841D-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: 0.79293 0.20707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 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-3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000083 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.182122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599742 2 9 0 -3.557549 -0.955318 1.729924 3 9 0 -6.923244 -0.957191 -1.512705 4 8 0 -0.782806 0.323107 -1.210243 5 7 0 -2.190556 1.985935 0.815609 6 7 0 1.565212 -1.041311 0.233662 7 7 0 -1.982729 2.729271 -0.292234 8 7 0 -3.806397 3.454603 0.811091 9 7 0 8.667107 0.760874 -1.745551 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272739 12 6 0 -1.380974 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487074 14 6 0 -0.774512 -2.470667 -0.935658 15 6 0 0.493458 -1.360920 0.887016 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407211 -0.213256 -1.795954 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969107 0.133822 20 6 0 -4.733948 -0.399369 -2.159469 21 6 0 -3.286360 2.421585 1.449622 22 6 0 2.399050 -1.179718 2.382770 23 6 0 -5.637135 -0.774503 -1.182900 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976786 3.597031 -0.247052 26 6 0 5.120953 -0.528516 1.253779 27 6 0 4.037091 -0.265680 -0.881605 28 6 0 6.333032 -0.185143 0.687673 29 6 0 5.244471 0.078313 -1.459412 30 6 0 6.401148 0.120760 -0.675782 31 6 0 7.651178 0.474066 -1.265735 32 1 0 -1.516318 -1.984651 1.025790 33 1 0 -0.338655 1.115814 1.145267 34 1 0 -1.705264 0.377011 1.998952 35 1 0 -0.101528 -2.047634 -1.677068 36 1 0 -1.756192 -2.607057 -1.386142 37 1 0 -0.393819 -3.444335 -0.632728 38 1 0 -1.026855 1.259214 -1.300682 39 1 0 -2.679468 0.074673 -2.539641 40 1 0 -5.971751 -1.258846 0.891602 41 1 0 -5.066913 -0.258231 -3.176688 42 1 0 -3.653786 1.967925 2.354811 43 1 0 3.073762 -1.158457 3.221039 44 1 0 -3.098801 4.356373 -1.001090 45 1 0 5.085978 -0.768442 2.306853 46 1 0 3.137383 -0.300097 -1.477299 47 1 0 7.227806 -0.154498 1.292084 48 1 0 5.298374 0.314751 -2.512200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518636 4.240064 6.279779 0.000000 5 N 4.941207 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075661 4.858876 7 N 5.852256 4.488360 6.283967 2.841158 1.350206 8 N 7.008598 4.511494 5.880364 4.799391 2.183562 9 N 9.328481 12.824448 15.686459 9.475181 11.222707 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140882 6.358498 2.807248 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251758 9.921528 4.310581 5.664837 19 C 6.520933 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101264 2.349997 4.127290 4.583624 21 C 5.785891 3.399351 5.780868 4.212633 1.338862 22 C 1.710311 5.996469 10.105910 5.029158 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066798 5.110370 6.666154 25 C 6.972013 4.996959 6.157706 4.057075 2.083995 26 C 4.692372 8.702027 12.365269 6.453761 7.744199 27 C 4.963143 8.060661 11.000247 4.866835 6.836220 28 C 6.063410 9.975122 13.459813 7.382110 8.796675 29 C 6.277319 9.418908 12.211814 6.037390 8.005896 30 C 6.748412 10.301506 13.394098 7.206649 8.917428 31 C 8.171194 11.689853 14.646612 8.435517 10.172387 32 H 2.788439 2.392062 6.060898 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429552 3.339576 2.055346 35 H 4.386822 4.974417 6.910274 2.510473 5.181424 36 H 4.820699 3.960177 5.425541 3.092617 5.111943 37 H 3.909475 4.667604 7.042275 3.831247 5.900320 38 H 5.131432 4.526935 6.302762 0.971616 2.522104 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648163 2.990834 5.848361 4.863903 2.123796 43 H 2.442501 6.799926 11.062955 6.058417 6.586832 44 H 7.925238 5.990237 6.566740 4.655621 3.121582 45 H 4.421343 8.664776 12.603415 6.928497 7.922017 46 H 4.892426 7.452363 10.082125 3.978390 6.234606 47 H 6.760321 10.823905 14.448646 8.405930 9.670266 48 H 7.097917 9.901316 12.328210 6.218996 8.363686 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927292 13.014641 0.000000 10 C 3.206185 2.955333 4.401940 10.344255 0.000000 11 C 2.479799 4.452502 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281027 4.147212 11.760417 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074053 4.245549 12.877118 2.557947 17 C 5.434152 3.598442 4.517656 12.113655 2.540579 18 C 1.375804 6.064859 7.816862 6.845027 4.389816 19 C 6.826868 4.960201 4.705576 14.159955 3.846170 20 C 6.768943 4.565541 4.953552 13.457554 3.829731 21 C 6.083417 2.197314 1.321092 12.484088 3.520770 22 C 2.309352 6.452583 7.902827 7.752256 4.739253 23 C 7.345178 5.140467 5.021248 14.397405 4.310279 24 C 2.448508 6.838688 8.751101 5.378752 5.505911 25 C 6.509612 1.320303 1.352112 12.077645 4.057655 26 C 3.734554 7.966531 9.785641 4.820137 6.773420 27 C 2.820570 6.749468 8.844548 4.820504 5.594727 28 C 4.865311 8.865996 10.773625 3.501918 7.877851 29 C 4.202025 7.786032 9.923343 3.501742 6.886311 30 C 5.056064 8.788676 10.840631 2.586256 7.930890 31 C 6.448530 9.942123 12.019685 1.159566 9.250678 32 H 3.318611 4.916888 5.905594 10.905062 2.132821 33 H 3.018100 2.715259 4.196050 9.465018 2.150614 34 H 3.977927 3.295398 3.911182 11.034253 2.194112 35 H 2.727929 5.317471 7.084602 9.207680 2.809729 36 H 4.013359 5.452004 6.765714 10.959804 2.750794 37 H 3.219154 6.383884 7.831069 10.050996 3.485419 38 H 3.790178 2.022801 4.123732 9.716952 1.926986 39 H 5.191718 3.547276 4.890940 11.395008 2.708223 40 H 7.568752 5.763579 5.187662 15.010996 4.704392 41 H 7.498586 5.172759 5.592532 13.845939 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915789 43 H 3.348711 7.281869 8.626979 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325518 4.891235 45 H 4.094920 8.303967 9.957195 5.620078 7.044810 46 H 2.438957 6.066053 8.218916 5.636973 4.839101 47 H 5.828522 9.780600 11.619406 3.483780 8.844217 48 H 4.828578 7.985775 10.188217 3.483552 7.230018 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482223 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712493 4.803953 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473697 6.137178 4.769697 2.429279 23 C 5.049920 5.066326 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148111 6.641918 8.275842 6.581952 4.716049 27 C 5.193733 5.855762 7.017970 5.293054 4.109125 28 C 7.334763 7.787337 9.377851 7.640419 5.960101 29 C 6.552106 7.126279 8.283911 6.557422 5.490833 30 C 7.512359 8.003376 9.385782 7.633685 6.287966 31 C 8.884061 9.332905 10.683619 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152617 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718291 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039863 3.415770 5.640805 6.466016 41 H 5.587652 5.716912 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758294 6.230449 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436096 4.443676 4.779940 7.212147 7.011184 45 H 6.334657 6.773547 8.533608 6.910629 4.843367 46 H 4.539869 5.300312 6.186473 4.506404 3.702117 47 H 8.272127 8.666204 10.353239 8.623490 6.853538 48 H 7.012097 7.590891 8.540871 6.864691 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182195 6.836698 4.138300 4.804044 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083572 25 C 4.525770 4.135534 7.347487 5.119593 4.766148 26 C 9.090100 9.062552 2.502867 10.451024 10.430054 27 C 8.091994 7.500428 2.474437 9.379335 8.864646 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407861 8.663134 3.750576 10.676649 10.014346 30 C 10.429538 9.877767 4.258803 11.740457 11.245543 31 C 11.772421 11.092408 5.685472 13.067290 12.448012 32 H 2.762490 3.830869 4.305378 3.980724 4.797097 33 H 4.117814 4.453453 3.631108 5.440120 5.704004 34 H 2.948164 4.200756 4.651274 4.234473 5.202707 35 H 4.557748 3.782409 4.045059 5.572969 4.940526 36 H 3.381210 2.936681 5.318398 4.156158 3.786681 37 H 4.560057 4.568753 4.300786 5.513562 5.517199 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353319 4.695444 7.065956 4.017538 5.210523 43 H 7.544090 8.250251 2.210294 8.889737 9.512436 44 H 5.393301 4.648487 8.085406 5.858489 5.160681 45 H 9.206241 9.448572 2.733141 10.574159 10.794221 46 H 7.338503 6.552923 2.660273 8.577206 7.901460 47 H 11.206768 11.074431 4.640909 12.568375 12.452179 48 H 9.750502 8.750944 4.615154 10.960861 10.063890 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761438 8.801049 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202266 8.122716 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211189 27 C 8.141803 3.764942 9.692282 1.398723 8.032289 28 C 9.995414 4.397584 12.129768 2.417553 10.092138 29 C 9.312813 4.943828 10.918476 2.418304 9.024426 30 C 10.181305 5.202190 12.082174 2.792498 10.010690 31 C 11.436596 6.605410 13.347098 4.219186 11.124039 32 H 4.767348 4.221305 4.829483 5.677520 5.908322 33 H 3.238308 3.780994 6.088312 4.662185 3.880042 34 H 2.642331 4.406372 5.187463 5.937635 4.126722 35 H 6.316112 4.846489 5.701579 4.826162 6.494173 36 H 5.972455 5.788613 4.296659 6.344203 6.424802 37 H 6.863818 4.692743 5.909573 5.329488 7.510080 38 H 3.744415 5.590442 5.040293 5.599662 3.221452 39 H 4.668033 7.182964 3.362981 7.318980 4.213237 40 H 4.590020 8.502949 2.156413 9.959695 5.817721 41 H 5.635116 9.354000 2.137026 9.740814 5.273940 42 H 1.077115 6.822409 4.895914 8.238597 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504421 5.727310 8.732721 1.077061 45 H 9.000398 2.719282 11.276682 2.156618 9.517770 46 H 7.565640 4.027283 8.792264 2.139469 7.354195 47 H 10.826298 5.055449 13.115512 3.397027 10.980738 48 H 9.686715 5.882198 11.069727 3.398080 9.185996 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702887 5.016363 6.812730 6.247565 7.052043 34 H 6.926218 6.456416 8.163925 7.768419 8.540128 35 H 6.178341 4.575619 7.103833 5.757320 6.927432 36 H 7.654061 6.268870 8.694937 7.498391 8.630632 37 H 6.517179 5.458823 7.590541 6.699460 7.673548 38 H 6.893243 5.305138 7.759360 6.383515 7.540678 39 H 8.694851 6.926549 9.576440 7.997232 9.270042 40 H 11.122618 10.213107 12.353222 11.537716 12.547854 41 H 11.112817 9.388842 12.037332 10.458822 11.743705 42 H 9.189153 8.637880 10.351405 9.863970 10.662937 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823997 8.502859 10.603619 9.387334 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318742 0.000000 34 H 9.910126 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821651 1.768291 38 H 8.713549 4.021779 2.544966 3.482256 3.454438 39 H 10.416553 4.278554 4.487975 4.651807 3.448766 40 H 13.901125 4.516158 6.118425 4.701613 6.455987 41 H 12.881686 5.766114 6.551620 6.204149 5.486881 42 H 11.964204 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596274 5.166261 5.904622 44 H 11.432602 6.842593 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858869 6.894043 6.664697 46 H 4.584586 5.546179 4.578810 5.999503 3.685694 47 H 2.667728 8.937565 7.673760 8.976743 8.131357 48 H 2.667348 8.015275 6.767190 8.330985 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061808 4.609113 2.381026 0.000000 40 H 4.977623 6.181689 5.966467 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337542 4.233909 43 H 6.830302 5.665764 6.565529 8.234422 9.341181 44 H 7.102127 8.264603 3.738329 4.569018 6.585348 45 H 7.989619 6.769765 7.381899 9.192469 11.158709 46 H 5.410864 4.803011 4.450116 5.924928 9.460825 47 H 9.690210 8.521566 8.767010 10.624910 13.251727 48 H 7.718282 7.075606 6.509094 7.981500 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468205 4.156292 9.291946 0.000000 45 H 11.550357 9.158246 2.244295 10.207684 0.000000 46 H 8.378553 8.120897 4.776527 7.797402 4.282076 47 H 13.082080 11.137465 4.688804 11.499801 2.448288 48 H 10.402357 10.322884 6.323707 9.440905 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005721614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607560145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003255 -0.000002041 2 9 0.000000401 -0.000003318 -0.000000825 3 9 0.000000192 0.000000019 -0.000000498 4 8 -0.000000208 0.000001362 0.000000670 5 7 -0.000000449 -0.000001743 0.000002939 6 7 0.000000350 0.000000169 -0.000001433 7 7 -0.000000909 -0.000000191 0.000003933 8 7 -0.000001002 -0.000002160 0.000005079 9 7 -0.000000413 0.000004820 0.000000367 10 6 0.000000112 -0.000000280 -0.000000011 11 6 0.000000399 -0.000000584 -0.000001857 12 6 -0.000000202 -0.000001789 0.000001351 13 6 0.000000080 -0.000000206 -0.000000049 14 6 0.000000625 0.000000988 -0.000003094 15 6 0.000000396 -0.000001102 -0.000001686 16 6 0.000000059 -0.000001802 -0.000000477 17 6 -0.000000192 0.000001408 0.000000031 18 6 0.000000285 -0.000000673 -0.000001323 19 6 0.000000339 -0.000001675 -0.000000728 20 6 -0.000000182 0.000001482 0.000000067 21 6 -0.000000597 -0.000002900 0.000003727 22 6 0.000000540 -0.000002494 -0.000001660 23 6 0.000000056 -0.000000050 -0.000000435 24 6 0.000000217 0.000000513 -0.000000996 25 6 -0.000001016 -0.000000526 0.000005135 26 6 0.000000207 -0.000000221 -0.000001030 27 6 -0.000000014 0.000002341 -0.000000572 28 6 0.000000095 0.000000880 -0.000000593 29 6 -0.000000275 0.000003445 -0.000000271 30 6 -0.000000174 0.000002729 -0.000000273 31 6 -0.000000178 0.000003918 0.000000059 32 1 0.000000627 -0.000001799 -0.000002372 33 1 -0.000000267 -0.000001619 0.000001644 34 1 0.000000049 -0.000003191 0.000000798 35 1 0.000000431 0.000002210 -0.000002600 36 1 0.000000594 0.000001343 -0.000003180 37 1 0.000000908 0.000000731 -0.000004417 38 1 -0.000000503 0.000001434 0.000001902 39 1 -0.000000257 0.000002597 0.000000470 40 1 0.000000418 -0.000002910 -0.000001026 41 1 -0.000000217 0.000002763 0.000000243 42 1 -0.000000374 -0.000004201 0.000003072 43 1 0.000000587 -0.000003404 -0.000001699 44 1 -0.000001381 0.000000434 0.000006211 45 1 0.000000410 -0.000001608 -0.000001363 46 1 -0.000000063 0.000002876 -0.000000543 47 1 0.000000149 0.000000357 -0.000000729 48 1 -0.000000329 0.000004884 0.000000082 ------------------------------------------------------------------- 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 0.000000118 RMS 0.000000026 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= -2.50D-11 DEPred=-4.18D-12 R= 5.98D+00 Trust test= 5.98D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00238 0.00341 0.00365 0.00625 Eigenvalues --- 0.00814 0.00993 0.01273 0.01423 0.01608 Eigenvalues --- 0.01717 0.01866 0.01935 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02207 0.02225 0.02231 Eigenvalues --- 0.02237 0.02243 0.02257 0.02269 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02333 0.02490 Eigenvalues --- 0.02537 0.02581 0.02742 0.03249 0.04020 Eigenvalues --- 0.04914 0.05049 0.05153 0.05275 0.05581 Eigenvalues --- 0.05671 0.05745 0.06024 0.06439 0.06493 Eigenvalues --- 0.07527 0.08210 0.08633 0.09359 0.12529 Eigenvalues --- 0.14762 0.15276 0.15551 0.15961 0.15981 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16023 0.16047 0.16072 0.16509 0.17120 Eigenvalues --- 0.17936 0.19629 0.20463 0.21862 0.22169 Eigenvalues --- 0.22567 0.22844 0.23098 0.23951 0.24062 Eigenvalues --- 0.24282 0.24472 0.24743 0.24980 0.25070 Eigenvalues --- 0.25264 0.25868 0.26336 0.27006 0.27777 Eigenvalues --- 0.28442 0.29452 0.29777 0.30095 0.31893 Eigenvalues --- 0.32858 0.33209 0.34211 0.34646 0.34972 Eigenvalues --- 0.35002 0.35050 0.35291 0.35393 0.35845 Eigenvalues --- 0.35933 0.35953 0.35985 0.36027 0.36064 Eigenvalues --- 0.36157 0.36325 0.36467 0.36526 0.36837 Eigenvalues --- 0.37628 0.41210 0.41924 0.42417 0.42979 Eigenvalues --- 0.43660 0.45014 0.45448 0.46311 0.46909 Eigenvalues --- 0.47154 0.47415 0.47974 0.48183 0.48352 Eigenvalues --- 0.48624 0.49699 0.49996 0.51533 0.52431 Eigenvalues --- 0.53564 0.53767 0.55808 0.57410 0.61458 Eigenvalues --- 0.65809 0.66432 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.00867074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04891948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 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A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 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0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.615155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564401 2.599746 2 9 0 -3.557547 -0.955286 1.729934 3 9 0 -6.923249 -0.957184 -1.512687 4 8 0 -0.782803 0.323080 -1.210255 5 7 0 -2.190535 1.985938 0.815585 6 7 0 1.565206 -1.041318 0.233670 7 7 0 -1.982710 2.729259 -0.292269 8 7 0 -3.806365 3.454617 0.811062 9 7 0 8.667082 0.760936 -1.745541 10 6 0 -1.503989 -0.181546 -0.113314 11 6 0 -0.863011 -1.542953 0.272746 12 6 0 -1.380959 0.814009 1.059714 13 6 0 -2.968602 -0.394070 -0.487072 14 6 0 -0.774521 -2.470690 -0.935642 15 6 0 0.493454 -1.360934 0.887023 16 6 0 -3.929609 -0.773146 0.442985 17 6 0 -3.407212 -0.213279 -1.795955 18 6 0 2.658371 -0.932565 1.061920 19 6 0 -5.260546 -0.969086 0.133837 20 6 0 -4.733951 -0.399388 -2.159465 21 6 0 -3.286331 2.421604 1.449602 22 6 0 2.399049 -1.179743 2.382775 23 6 0 -5.637138 -0.774500 -1.182888 24 6 0 3.955782 -0.572925 0.480539 25 6 0 -2.976761 3.597027 -0.247089 26 6 0 5.120958 -0.528580 1.253770 27 6 0 4.037066 -0.265605 -0.881582 28 6 0 6.333033 -0.185191 0.687665 29 6 0 5.244442 0.078405 -1.459388 30 6 0 6.401132 0.120791 -0.675774 31 6 0 7.651157 0.474113 -1.265725 32 1 0 -1.516326 -1.984651 1.025800 33 1 0 -0.338638 1.115809 1.145243 34 1 0 -1.705247 0.377023 1.998942 35 1 0 -0.101531 -2.047668 -1.677054 36 1 0 -1.756200 -2.607075 -1.386129 37 1 0 -0.393836 -3.444358 -0.632703 38 1 0 -1.026848 1.259188 -1.300705 39 1 0 -2.679467 0.074633 -2.539647 40 1 0 -5.971753 -1.258808 0.891622 41 1 0 -5.066916 -0.258264 -3.176685 42 1 0 -3.653753 1.967956 2.354798 43 1 0 3.073763 -1.158484 3.221043 44 1 0 -3.098776 4.356361 -1.001135 45 1 0 5.085996 -0.768571 2.306830 46 1 0 3.137348 -0.299975 -1.477264 47 1 0 7.227818 -0.154596 1.292063 48 1 0 5.298332 0.314904 -2.512163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518650 4.240064 6.279779 0.000000 5 N 4.941227 3.369801 6.039984 2.975036 0.000000 6 N 2.557699 5.337491 8.666643 3.075654 4.858857 7 N 5.852279 4.488350 6.283964 2.841158 1.350206 8 N 7.008616 4.511483 5.880371 4.799393 2.183562 9 N 9.328480 12.824427 15.686446 9.475156 11.222649 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119179 6.344870 2.384912 3.809208 12 C 3.543393 2.883944 6.361710 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822543 14 C 3.954057 4.140891 6.358501 2.807246 4.993338 15 C 1.743265 4.157603 7.805710 2.977131 4.290740 16 C 5.210176 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251752 9.921525 4.310580 5.664824 19 C 6.520934 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101265 2.349997 4.127291 4.583630 21 C 5.785907 3.399342 5.780876 4.212635 1.338862 22 C 1.710311 5.996467 10.105909 5.029167 5.791537 23 C 7.462316 3.583562 1.340232 4.976947 4.846956 24 C 3.971400 7.626094 11.066793 5.110361 6.666127 25 C 6.972035 4.996948 6.157706 4.057077 2.083995 26 C 4.692373 8.702026 12.365270 6.453769 7.744206 27 C 4.963142 8.060635 11.000231 4.866797 6.836142 28 C 6.063411 9.975116 13.459811 7.382110 8.796668 29 C 6.277318 9.418881 12.211797 6.037351 8.005815 30 C 6.748412 10.301489 13.394088 7.206629 8.917380 31 C 8.171193 11.689834 14.646601 8.435494 10.172333 32 H 2.788437 2.392067 6.060893 3.296001 4.032906 33 H 3.236842 3.872038 7.397229 2.524693 2.072516 34 H 3.184703 2.297483 6.429556 3.339576 2.055346 35 H 4.386813 4.974426 6.910283 2.510473 5.181425 36 H 4.820693 3.960190 5.425546 3.092611 5.111943 37 H 3.909460 4.667612 7.042275 3.831246 5.900320 38 H 5.131451 4.526932 6.302761 0.971616 2.522106 39 H 6.390516 4.478960 4.486533 2.329452 3.892265 40 H 6.938964 2.573574 2.603272 5.817686 4.983149 41 H 8.298900 5.180632 2.589083 4.749572 5.408164 42 H 5.648175 2.990828 5.848374 4.863905 2.123795 43 H 2.442502 6.799924 11.062954 6.058426 6.586839 44 H 7.925261 5.990226 6.566738 4.655622 3.121583 45 H 4.421345 8.664785 12.603422 6.928519 7.922059 46 H 4.892422 7.452327 10.082103 3.978325 6.234492 47 H 6.760323 10.823906 14.448649 8.405939 9.670278 48 H 7.097915 9.901281 12.328187 6.218941 8.363575 6 7 8 9 10 6 N 0.000000 7 N 5.203996 0.000000 8 N 7.028555 2.251488 0.000000 9 N 7.589601 10.927231 13.014570 0.000000 10 C 3.206176 2.955331 4.401941 10.344231 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578334 2.420361 3.594055 10.432421 1.543457 13 C 4.636142 3.281024 4.147215 11.760397 1.526419 14 C 2.980724 5.377092 6.881302 10.012153 2.539395 15 C 1.295252 4.924611 6.456295 8.845390 2.526145 16 C 5.505335 4.074047 4.245545 12.877099 2.557947 17 C 5.434148 3.598445 4.517667 12.113637 2.540580 18 C 1.375804 6.064851 7.816848 6.845027 4.389812 19 C 6.826864 4.960194 4.705574 14.159939 3.846170 20 C 6.768939 4.565542 4.953564 13.457539 3.829731 21 C 6.083397 2.197314 1.321092 12.484023 3.520772 22 C 2.309352 6.452594 7.902831 7.752256 4.739257 23 C 7.345174 5.140464 5.021254 14.397391 4.310279 24 C 2.448508 6.838665 8.751072 5.378752 5.505900 25 C 6.509596 1.320303 1.352112 12.077577 4.057655 26 C 3.734552 7.966545 9.785649 4.820137 6.773423 27 C 2.820570 6.749386 8.844462 4.820504 5.594693 28 C 4.865310 8.865995 10.773616 3.501919 7.877848 29 C 4.202024 7.785944 9.923248 3.501742 6.886277 30 C 5.056062 8.788629 10.840575 2.586256 7.930870 31 C 6.448528 9.942067 12.019620 1.159566 9.250656 32 H 3.318612 4.916886 5.905593 10.905063 2.132820 33 H 3.018076 2.715260 4.196050 9.464965 2.150613 34 H 3.977907 3.295398 3.911182 11.034209 2.194113 35 H 2.727933 5.317471 7.084607 9.207688 2.809730 36 H 4.013363 5.452000 6.765717 10.959813 2.750793 37 H 3.219169 6.383883 7.831070 10.051027 3.485419 38 H 3.790168 2.022802 4.123734 9.716914 1.926986 39 H 5.191713 3.547284 4.890955 11.394990 2.708223 40 H 7.568749 5.763570 5.187656 15.010980 4.704393 41 H 7.498582 5.172763 5.592549 13.845926 4.699424 42 H 6.386896 3.221634 2.148621 13.041191 3.915791 43 H 3.348711 7.281883 8.626985 7.722458 5.747012 44 H 7.239641 2.096558 2.144267 12.325447 4.891234 45 H 4.094917 8.304019 9.957244 5.620078 7.044827 46 H 2.438958 6.065927 8.218792 5.636973 4.839049 47 H 5.828520 9.780621 11.619422 3.483780 8.844221 48 H 4.828578 7.985651 10.188087 3.483552 7.229973 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054105 0.000000 15 C 1.500155 2.876390 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838860 4.483988 17 C 3.538433 3.649091 1.392206 3.573108 4.871414 18 C 3.659987 4.400763 5.861074 4.259205 2.213810 19 C 4.436996 4.368967 2.443190 4.850053 5.816300 20 C 4.712490 4.803957 2.431744 4.633046 6.126289 21 C 4.793243 2.523255 3.432153 5.994423 5.376881 22 C 3.901946 4.473700 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155893 6.497122 24 C 4.919847 5.544352 6.993951 5.289881 3.574060 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148109 6.641922 8.275845 6.581944 4.716048 27 C 5.193732 5.855698 7.017944 5.293080 4.109124 28 C 7.334761 7.787329 9.377849 7.640415 5.960100 29 C 6.552105 7.126215 8.283884 6.557447 5.490832 30 C 7.512357 8.003338 9.385767 7.633695 6.287965 31 C 8.884059 9.332862 10.683601 8.931566 7.696391 32 H 1.090417 2.802137 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625511 34 H 2.715773 1.085481 2.893254 4.193746 3.015152 35 H 2.153209 4.161253 3.517178 1.086993 2.720313 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756185 3.736644 39 H 3.718286 3.897205 2.125170 3.560944 4.885729 40 H 5.153930 5.039863 3.415770 5.640814 6.466016 41 H 5.587649 5.716916 3.413998 5.323698 6.974763 42 H 4.944660 2.859095 3.758301 6.230453 5.516810 43 H 4.933402 5.329786 7.130541 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334654 6.773578 8.533621 6.910607 4.843365 46 H 4.539868 5.300219 6.186434 4.506448 3.702116 47 H 8.272125 8.666211 10.353244 8.623479 6.853537 48 H 7.012097 7.590807 8.540834 6.864728 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618911 6.743598 0.000000 19 C 1.380347 2.780321 7.973200 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182206 6.836682 4.138301 4.804056 22 C 6.631743 7.218621 1.368577 7.985705 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888022 7.715273 1.466499 9.231351 9.083567 25 C 4.525764 4.135541 7.347477 5.119587 4.766155 26 C 9.090101 9.062555 2.502867 10.451024 10.430057 27 C 8.091971 7.500406 2.474437 9.379315 8.864627 28 C 10.282382 10.051941 3.768524 11.633240 11.429355 29 C 9.407836 8.663110 3.750576 10.676627 10.014326 30 C 10.429523 9.877754 4.258802 11.740444 11.245532 31 C 11.772404 11.092392 5.685471 13.067275 12.447998 32 H 2.762490 3.830863 4.305379 3.980722 4.797091 33 H 4.117814 4.453455 3.631094 5.440120 5.704006 34 H 2.948165 4.200760 4.651258 4.234475 5.202712 35 H 4.557757 3.782413 4.045058 5.572979 4.940532 36 H 3.381221 2.936674 5.318399 4.156169 3.786678 37 H 4.560061 4.568748 4.300793 5.513566 5.517195 38 H 3.949286 2.842457 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637968 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353322 4.695456 7.065937 4.017545 5.210538 43 H 7.544091 8.250255 2.210294 8.889736 9.512438 44 H 5.393293 4.648492 8.085399 5.858481 5.160685 45 H 9.206251 9.448585 2.733140 10.574168 10.794231 46 H 7.338469 6.552888 2.660271 8.577178 7.901432 47 H 11.206771 11.074437 4.640910 12.568377 12.452183 48 H 9.750469 8.750910 4.615154 10.960832 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761446 8.801049 0.000000 24 C 7.896485 2.531827 9.738159 0.000000 25 C 2.087154 7.657222 5.202266 8.122690 0.000000 26 C 8.912038 3.017856 11.033331 1.399103 9.211203 27 C 8.141723 3.764941 9.692264 1.398723 8.032203 28 C 9.995403 4.397586 12.129767 2.417553 10.092135 29 C 9.312727 4.943826 10.918456 2.418304 9.024331 30 C 10.181252 5.202190 12.082163 2.792497 10.010637 31 C 11.436536 6.605409 13.347085 4.219186 11.123976 32 H 4.767348 4.221305 4.829478 5.677521 5.908321 33 H 3.238307 3.781001 6.088314 4.662155 3.880042 34 H 2.642331 4.406370 5.187467 5.937609 4.126722 35 H 6.316115 4.846483 5.701588 4.826164 6.494176 36 H 5.972460 5.788610 4.296663 6.344207 6.424801 37 H 6.863819 4.692738 5.909574 5.329504 7.510080 38 H 3.744417 5.590454 5.040292 5.599648 3.221453 39 H 4.668047 7.182968 3.362981 7.318974 4.213249 40 H 4.590018 8.502948 2.156412 9.959688 5.817712 41 H 5.635131 9.354002 2.137026 9.740810 5.273950 42 H 1.077115 6.822404 4.895926 8.238564 3.143566 43 H 7.510381 1.076282 9.768410 2.937890 8.441070 44 H 3.128030 8.504432 5.727307 8.732697 1.077061 45 H 9.000439 2.719285 11.276691 2.156617 9.517825 46 H 7.565526 4.027279 8.792237 2.139469 7.354066 47 H 10.826308 5.055451 13.115515 3.397027 10.980760 48 H 9.686599 5.882196 11.069701 3.398080 9.185861 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118284 8.060076 7.492687 8.367460 33 H 5.702892 5.016284 6.812721 6.247487 7.051997 34 H 6.926216 6.456358 8.163913 7.768359 8.540091 35 H 6.178329 4.575643 7.103825 5.757343 6.927438 36 H 7.654052 6.268891 8.694932 7.498411 8.630639 37 H 6.517169 5.458874 7.590540 6.699511 7.673574 38 H 6.893255 5.305081 7.759361 6.383455 7.540648 39 H 8.694855 6.926526 9.576440 7.997207 9.270029 40 H 11.122618 10.213089 12.353219 11.537696 12.547841 41 H 11.112820 9.388826 12.037332 10.458803 11.743695 42 H 9.189151 8.637804 10.351389 9.863888 10.662884 43 H 2.908255 4.307751 4.241243 5.305486 5.281393 44 H 9.824014 8.502770 10.603620 9.387235 10.406448 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370266 3.318745 0.000000 34 H 9.910085 2.561289 1.772633 0.000000 35 H 8.162888 3.051399 4.246076 4.686574 0.000000 36 H 9.899828 2.502469 4.719872 4.512887 1.770736 37 H 8.970900 2.478176 4.894819 4.821650 1.768291 38 H 8.713514 4.021779 2.544966 3.482257 3.454438 39 H 10.416538 4.278547 4.487978 4.651811 3.448766 40 H 13.901110 4.516158 6.118425 4.701614 6.455998 41 H 12.881674 5.766107 6.551623 6.204154 5.486885 42 H 11.964144 4.685929 3.630312 2.540546 6.708155 43 H 6.614303 5.154664 4.596284 5.166260 5.904616 44 H 11.432537 6.842591 4.767230 5.174700 7.102952 45 H 4.570281 6.834511 5.858909 6.894067 6.664672 46 H 4.584586 5.546183 4.578696 5.999422 3.685741 47 H 2.667728 8.937564 7.673769 8.976745 8.131342 48 H 2.667347 8.015279 6.767089 8.330910 5.952955 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935383 4.792731 0.000000 39 H 3.061795 4.609104 2.381029 0.000000 40 H 4.977636 6.181695 5.966464 4.938707 0.000000 41 H 4.436648 6.201670 4.705753 2.493301 4.286134 42 H 6.206943 6.988945 4.556938 5.337555 4.233912 43 H 6.830299 5.665758 6.565542 8.234426 9.341179 44 H 7.102124 8.264602 3.738330 4.569030 6.585336 45 H 7.989599 6.769730 7.381935 9.192483 11.158717 46 H 5.410900 4.803092 4.450021 5.924891 9.460799 47 H 9.690199 8.521553 8.767025 10.624916 13.251729 48 H 7.718312 7.075677 6.509009 7.981464 11.877590 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392881 7.468900 0.000000 44 H 5.468214 4.156292 9.291961 0.000000 45 H 11.550367 9.158280 2.244304 10.207744 0.000000 46 H 8.378528 8.120792 4.776522 7.797269 4.282076 47 H 13.082085 11.137469 4.688809 11.499827 2.448289 48 H 10.402330 10.322776 6.323704 9.440762 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 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 3115.4014337303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616175819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003281 -0.000001946 2 9 0.000000368 -0.000003346 -0.000000858 3 9 -0.000000049 -0.000000008 -0.000000577 4 8 -0.000000266 0.000001359 0.000000654 5 7 -0.000000759 -0.000001790 0.000003275 6 7 0.000000163 0.000000088 -0.000001205 7 7 -0.000000580 -0.000000258 0.000003853 8 7 -0.000000845 -0.000002391 0.000005201 9 7 -0.000000532 0.000004778 0.000000445 10 6 -0.000000178 -0.000000374 0.000000065 11 6 0.000000413 -0.000000599 -0.000001805 12 6 -0.000000066 -0.000001893 0.000001285 13 6 -0.000000119 -0.000000227 -0.000000251 14 6 0.000000593 0.000001047 -0.000003099 15 6 0.000000643 -0.000000940 -0.000001922 16 6 0.000000558 -0.000001616 -0.000000742 17 6 0.000000076 0.000001401 0.000000488 18 6 0.000000295 -0.000000625 -0.000001618 19 6 0.000000272 -0.000001746 -0.000000539 20 6 0.000000026 0.000001556 -0.000000093 21 6 -0.000000583 -0.000002715 0.000003365 22 6 0.000000529 -0.000002486 -0.000001576 23 6 0.000000071 -0.000000080 -0.000000359 24 6 0.000000199 0.000000485 -0.000000967 25 6 -0.000001372 -0.000000415 0.000005324 26 6 0.000000173 -0.000000167 -0.000001054 27 6 -0.000000075 0.000002277 -0.000000542 28 6 0.000000040 0.000000887 -0.000000502 29 6 -0.000000290 0.000003419 -0.000000291 30 6 -0.000000248 0.000002724 -0.000000259 31 6 0.000000109 0.000003980 -0.000000129 32 1 0.000000698 -0.000001805 -0.000002405 33 1 -0.000000230 -0.000001619 0.000001669 34 1 0.000000034 -0.000003109 0.000000724 35 1 0.000000387 0.000002170 -0.000002571 36 1 0.000000645 0.000001326 -0.000003174 37 1 0.000000912 0.000000721 -0.000004438 38 1 -0.000000508 0.000001440 0.000001889 39 1 -0.000000320 0.000002613 0.000000474 40 1 0.000000387 -0.000002938 -0.000000996 41 1 -0.000000282 0.000002772 0.000000204 42 1 -0.000000355 -0.000004149 0.000002991 43 1 0.000000626 -0.000003401 -0.000001618 44 1 -0.000001349 0.000000438 0.000006193 45 1 0.000000419 -0.000001581 -0.000001341 46 1 -0.000000042 0.000002844 -0.000000548 47 1 0.000000169 0.000000393 -0.000000708 48 1 -0.000000315 0.000004840 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000295 RMS 0.000000077 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= 3.59D-11 DEPred=-8.62D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00204 0.00333 0.00392 0.00622 Eigenvalues --- 0.00822 0.00995 0.01282 0.01418 0.01609 Eigenvalues --- 0.01720 0.01867 0.01931 0.02116 0.02123 Eigenvalues --- 0.02180 0.02189 0.02206 0.02225 0.02233 Eigenvalues --- 0.02237 0.02245 0.02257 0.02270 0.02286 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02538 0.02583 0.02746 0.03254 0.04032 Eigenvalues --- 0.04916 0.05072 0.05179 0.05299 0.05590 Eigenvalues --- 0.05673 0.05745 0.06013 0.06457 0.06519 Eigenvalues --- 0.07540 0.08251 0.08611 0.09381 0.12508 Eigenvalues --- 0.14886 0.15259 0.15562 0.15961 0.15983 Eigenvalues --- 0.15991 0.16001 0.16002 0.16007 0.16015 Eigenvalues --- 0.16024 0.16050 0.16076 0.16452 0.17126 Eigenvalues --- 0.18018 0.19723 0.20636 0.21875 0.22168 Eigenvalues --- 0.22667 0.22865 0.23077 0.23976 0.24047 Eigenvalues --- 0.24283 0.24526 0.24746 0.24983 0.25071 Eigenvalues --- 0.25268 0.25874 0.26375 0.27090 0.27901 Eigenvalues --- 0.28493 0.29419 0.29832 0.30178 0.32084 Eigenvalues --- 0.32923 0.33286 0.34217 0.34643 0.34970 Eigenvalues --- 0.35003 0.35053 0.35300 0.35390 0.35844 Eigenvalues --- 0.35934 0.35957 0.35992 0.36027 0.36069 Eigenvalues --- 0.36160 0.36331 0.36485 0.36528 0.36837 Eigenvalues --- 0.37698 0.41117 0.41993 0.42418 0.42983 Eigenvalues --- 0.43702 0.45032 0.45627 0.46368 0.46888 Eigenvalues --- 0.47130 0.47423 0.47912 0.48189 0.48361 Eigenvalues --- 0.48628 0.49582 0.50088 0.51645 0.52563 Eigenvalues --- 0.53561 0.53778 0.55866 0.57469 0.61575 Eigenvalues --- 0.65895 0.66566 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.66504660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22449 0.77551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 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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 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00001 0.00737 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.981496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564384 2.599741 2 9 0 -3.557548 -0.955307 1.729927 3 9 0 -6.923247 -0.957187 -1.512698 4 8 0 -0.782806 0.323099 -1.210248 5 7 0 -2.190549 1.985936 0.815603 6 7 0 1.565210 -1.041313 0.233663 7 7 0 -1.982725 2.729266 -0.292245 8 7 0 -3.806385 3.454607 0.811087 9 7 0 8.667101 0.760893 -1.745546 10 6 0 -1.503991 -0.181538 -0.113311 11 6 0 -0.863008 -1.542946 0.272738 12 6 0 -1.380969 0.814008 1.059725 13 6 0 -2.968604 -0.394066 -0.487074 14 6 0 -0.774515 -2.470673 -0.935656 15 6 0 0.493457 -1.360925 0.887016 16 6 0 -3.929609 -0.773157 0.442979 17 6 0 -3.407213 -0.213262 -1.795954 18 6 0 2.658374 -0.932556 1.061915 19 6 0 -5.260545 -0.969099 0.133827 20 6 0 -4.733950 -0.399374 -2.159467 21 6 0 -3.286348 2.421591 1.449620 22 6 0 2.399049 -1.179727 2.382770 23 6 0 -5.637137 -0.774500 -1.182895 24 6 0 3.955787 -0.572924 0.480534 25 6 0 -2.976779 3.597029 -0.247061 26 6 0 5.120952 -0.528527 1.253779 27 6 0 4.037086 -0.265665 -0.881600 28 6 0 6.333030 -0.185149 0.687673 29 6 0 5.244465 0.078333 -1.459406 30 6 0 6.401144 0.120770 -0.675779 31 6 0 7.651172 0.474080 -1.265730 32 1 0 -1.516321 -1.984652 1.025790 33 1 0 -0.338649 1.115812 1.145258 34 1 0 -1.705257 0.377013 1.998949 35 1 0 -0.101528 -2.047643 -1.677066 36 1 0 -1.756194 -2.607061 -1.386142 37 1 0 -0.393825 -3.444342 -0.632724 38 1 0 -1.026854 1.259206 -1.300690 39 1 0 -2.679469 0.074661 -2.539643 40 1 0 -5.971752 -1.258833 0.891609 41 1 0 -5.066916 -0.258241 -3.176687 42 1 0 -3.653771 1.967935 2.354812 43 1 0 3.073761 -1.158468 3.221039 44 1 0 -3.098796 4.356369 -1.001101 45 1 0 5.085980 -0.768466 2.306850 46 1 0 3.137376 -0.300074 -1.477292 47 1 0 7.227807 -0.154514 1.292083 48 1 0 5.298365 0.314784 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941212 3.369805 6.039982 2.975036 0.000000 6 N 2.557699 5.337495 8.666646 3.075659 4.858870 7 N 5.852263 4.488355 6.283964 2.841158 1.350206 8 N 7.008602 4.511489 5.880369 4.799393 2.183562 9 N 9.328481 12.824441 15.686457 9.475175 11.222690 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543379 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140887 6.358500 2.807246 4.993338 15 C 1.743265 4.157603 7.805711 2.977129 4.290741 16 C 5.210173 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251756 9.921527 4.310581 5.664832 19 C 6.520932 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583627 21 C 5.785894 3.399348 5.780874 4.212635 1.338862 22 C 1.710311 5.996467 10.105909 5.029161 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066797 5.110368 6.666144 25 C 6.972020 4.996953 6.157705 4.057077 2.083995 26 C 4.692372 8.702025 12.365269 6.453762 7.744196 27 C 4.963143 8.060654 11.000244 4.866827 6.836200 28 C 6.063410 9.975118 13.459813 7.382110 8.796669 29 C 6.277319 9.418901 12.211812 6.037382 8.005875 30 C 6.748412 10.301501 13.394096 7.206645 8.917413 31 C 8.171194 11.689847 14.646611 8.435512 10.172371 32 H 2.788438 2.392064 6.060895 3.296001 4.032906 33 H 3.236825 3.872039 7.397228 2.524694 2.072516 34 H 3.184691 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974422 6.910279 2.510473 5.181425 36 H 4.820697 3.960183 5.425544 3.092614 5.111943 37 H 3.909470 4.667608 7.042275 3.831246 5.900320 38 H 5.131438 4.526933 6.302761 0.971616 2.522106 39 H 6.390512 4.478960 4.486533 2.329452 3.892260 40 H 6.938962 2.573574 2.603272 5.817686 4.983151 41 H 8.298898 5.180632 2.589083 4.749572 5.408159 42 H 5.648164 2.990833 5.848371 4.863905 2.123795 43 H 2.442501 6.799924 11.062954 6.058420 6.586833 44 H 7.925245 5.990231 6.566737 4.655622 3.121582 45 H 4.421344 8.664775 12.603415 6.928501 7.922021 46 H 4.892425 7.452355 10.082122 3.978377 6.234580 47 H 6.760321 10.823902 14.448647 8.405931 9.670262 48 H 7.097917 9.901308 12.328207 6.218984 8.363659 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927276 13.014619 0.000000 10 C 3.206182 2.955332 4.401941 10.344249 0.000000 11 C 2.479799 4.452501 5.824846 10.010200 1.553488 12 C 3.578346 2.420361 3.594055 10.432452 1.543457 13 C 4.636147 3.281024 4.147215 11.760412 1.526419 14 C 2.980719 5.377092 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074049 4.245548 12.877113 2.557947 17 C 5.434151 3.598441 4.517662 12.113652 2.540580 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826867 4.960196 4.705576 14.159951 3.846170 20 C 6.768942 4.565540 4.953559 13.457552 3.829731 21 C 6.083410 2.197314 1.321092 12.484068 3.520772 22 C 2.309352 6.452587 7.902826 7.752256 4.739254 23 C 7.345177 5.140464 5.021252 14.397403 4.310279 24 C 2.448508 6.838682 8.751091 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077627 4.057655 26 C 3.734553 7.966532 9.785637 4.820137 6.773420 27 C 2.820570 6.749450 8.844527 4.820504 5.594719 28 C 4.865311 8.865993 10.773616 3.501919 7.877849 29 C 4.202024 7.786012 9.923319 3.501742 6.886303 30 C 5.056064 8.788664 10.840613 2.586256 7.930884 31 C 6.448530 9.942108 12.019665 1.159566 9.250672 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018091 2.715260 4.196050 9.465001 2.150613 34 H 3.977919 3.295398 3.911182 11.034238 2.194112 35 H 2.727930 5.317470 7.084605 9.207682 2.809729 36 H 4.013360 5.452001 6.765717 10.959806 2.750793 37 H 3.219159 6.383883 7.831070 10.051007 3.485419 38 H 3.790175 2.022802 4.123734 9.716942 1.926986 39 H 5.191717 3.547278 4.890948 11.395005 2.708223 40 H 7.568752 5.763573 5.187660 15.010992 4.704393 41 H 7.498585 5.172759 5.592541 13.845938 4.699424 42 H 6.386909 3.221634 2.148621 13.041233 3.915791 43 H 3.348711 7.281874 8.626978 7.722458 5.747008 44 H 7.239652 2.096558 2.144267 12.325500 4.891234 45 H 4.094920 8.303975 9.957199 5.620078 7.044812 46 H 2.438957 6.066026 8.218889 5.636973 4.839089 47 H 5.828522 9.780602 11.619402 3.483780 8.844216 48 H 4.828578 7.985747 10.188187 3.483552 7.230008 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483988 17 C 3.538435 3.649089 1.392205 3.573110 4.871415 18 C 3.659987 4.400770 5.861076 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850050 5.816301 20 C 4.712492 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994423 5.376884 22 C 3.901945 4.473697 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544367 6.993957 5.289877 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641915 8.275842 6.581952 4.716049 27 C 5.193733 5.855745 7.017964 5.293060 4.109125 28 C 7.334763 7.787330 9.377850 7.640420 5.960101 29 C 6.552106 7.126262 8.283905 6.557428 5.490832 30 C 7.512359 8.003364 9.385778 7.633688 6.287966 31 C 8.884061 9.332892 10.683615 8.931558 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676878 3.756185 3.736642 39 H 3.718289 3.897202 2.125170 3.560948 4.885730 40 H 5.153929 5.039863 3.415770 5.640809 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944661 2.859096 3.758299 6.230452 5.516813 43 H 4.933402 5.329781 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334657 6.773549 8.533610 6.910626 4.843367 46 H 4.539869 5.300290 6.186465 4.506413 3.702117 47 H 8.272127 8.666201 10.353239 8.623489 6.853538 48 H 7.012097 7.590870 8.540863 6.864700 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743600 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182202 6.836691 4.138302 4.804051 22 C 6.631742 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715278 1.466499 9.231356 9.083571 25 C 4.525767 4.135537 7.347484 5.119589 4.766150 26 C 9.090099 9.062552 2.502867 10.451023 10.430054 27 C 8.091989 7.500424 2.474437 9.379331 8.864643 28 C 10.282383 10.051941 3.768524 11.633241 11.429355 29 C 9.407855 8.663130 3.750576 10.676644 10.014343 30 C 10.429534 9.877764 4.258803 11.740454 11.245542 31 C 11.772416 11.092405 5.685472 13.067286 12.448010 32 H 2.762490 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631102 5.440120 5.704005 34 H 2.948165 4.200758 4.651267 4.234474 5.202709 35 H 4.557753 3.782411 4.045058 5.572974 4.940530 36 H 3.381216 2.936678 5.318398 4.156164 3.786680 37 H 4.560059 4.568751 4.300789 5.513564 5.517197 38 H 3.949287 2.842456 4.895573 4.994730 4.151018 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353323 4.695452 7.065947 4.017545 5.210533 43 H 7.544089 8.250252 2.210294 8.889736 9.512436 44 H 5.393296 4.648488 8.085404 5.858484 5.160682 45 H 9.206241 9.448575 2.733141 10.574159 10.794223 46 H 7.338496 6.552917 2.660272 8.577201 7.901456 47 H 11.206767 11.074432 4.640910 12.568374 12.452180 48 H 9.750495 8.750938 4.615154 10.960855 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761443 8.801049 0.000000 24 C 7.896504 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202265 8.122708 0.000000 26 C 8.912029 3.017854 11.033330 1.399103 9.211188 27 C 8.141782 3.764942 9.692279 1.398723 8.032269 28 C 9.995404 4.397585 12.129768 2.417553 10.092134 29 C 9.312790 4.943827 10.918472 2.418304 9.024404 30 C 10.181287 5.202190 12.082172 2.792497 10.010676 31 C 11.436577 6.605410 13.347096 4.219186 11.124022 32 H 4.767348 4.221305 4.829481 5.677521 5.908321 33 H 3.238307 3.780995 6.088313 4.662174 3.880042 34 H 2.642331 4.406369 5.187465 5.937624 4.126722 35 H 6.316114 4.846487 5.701584 4.826162 6.494175 36 H 5.972458 5.788612 4.296662 6.344204 6.424801 37 H 6.863819 4.692742 5.909574 5.329494 7.510080 38 H 3.744417 5.590446 5.040292 5.599658 3.221453 39 H 4.668041 7.182965 3.362981 7.318979 4.213242 40 H 4.590020 8.502948 2.156412 9.959693 5.817717 41 H 5.635125 9.354001 2.137026 9.740814 5.273944 42 H 1.077114 6.822403 4.895923 8.238583 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441061 44 H 3.128030 8.504425 5.727307 8.732715 1.077061 45 H 9.000399 2.719282 11.276683 2.156618 9.517778 46 H 7.565614 4.027282 8.792259 2.139469 7.354167 47 H 10.826292 5.055449 13.115513 3.397027 10.980738 48 H 9.686686 5.882198 11.069723 3.398080 9.185966 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702883 5.016342 6.812722 6.247543 7.052027 34 H 6.926212 6.456400 8.163917 7.768401 8.540115 35 H 6.178339 4.575624 7.103831 5.757325 6.927434 36 H 7.654060 6.268875 8.694937 7.498396 8.630634 37 H 6.517180 5.458836 7.590544 6.699474 7.673557 38 H 6.893245 5.305125 7.759359 6.383501 7.540670 39 H 8.694852 6.926546 9.576440 7.997228 9.270040 40 H 11.122616 10.213103 12.353220 11.537712 12.547851 41 H 11.112818 9.388840 12.037333 10.458819 11.743704 42 H 9.189144 8.637859 10.351392 9.863947 10.662918 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.823998 8.502840 10.603617 9.387312 10.406488 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370300 3.318744 0.000000 34 H 9.910112 2.561288 1.772633 0.000000 35 H 8.162883 3.051399 4.246079 4.686575 0.000000 36 H 9.899822 2.502469 4.719873 4.512885 1.770736 37 H 8.970881 2.478177 4.894820 4.821650 1.768291 38 H 8.713540 4.021779 2.544966 3.482257 3.454438 39 H 10.416551 4.278551 4.487976 4.651808 3.448767 40 H 13.901121 4.516158 6.118425 4.701613 6.455992 41 H 12.881685 5.766111 6.551621 6.204152 5.486884 42 H 11.964183 4.685930 3.630312 2.540547 6.708154 43 H 6.614303 5.154663 4.596277 5.166258 5.904620 44 H 11.432585 6.842592 4.767230 5.174700 7.102951 45 H 4.570280 6.834515 5.858873 6.894042 6.664692 46 H 4.584586 5.546180 4.578783 5.999483 3.685703 47 H 2.667728 8.937566 7.673756 8.976737 8.131355 48 H 2.667348 8.015277 6.767164 8.330965 5.952927 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061802 4.609109 2.381027 0.000000 40 H 4.977629 6.181692 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337550 4.233914 43 H 6.830301 5.665762 6.565534 8.234423 9.341179 44 H 7.102125 8.264602 3.738330 4.569023 6.585341 45 H 7.989616 6.769761 7.381906 9.192472 11.158709 46 H 5.410871 4.803030 4.450096 5.924922 9.460820 47 H 9.690209 8.521567 8.767012 10.624912 13.251726 48 H 7.718288 7.075623 6.509076 7.981494 11.877612 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392879 7.468898 0.000000 44 H 5.468207 4.156292 9.291951 0.000000 45 H 11.550359 9.158244 2.244296 10.207694 0.000000 46 H 8.378550 8.120872 4.776526 7.797375 4.282076 47 H 13.082081 11.137455 4.688805 11.499803 2.448288 48 H 10.402353 10.322857 6.323707 9.440875 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007966536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609805081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 488 434. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000702 -0.000003235 -0.000002030 2 9 0.000000423 -0.000003346 -0.000000796 3 9 0.000000175 0.000000022 -0.000000511 4 8 -0.000000249 0.000001390 0.000000594 5 7 -0.000000411 -0.000001696 0.000002776 6 7 0.000000374 0.000000154 -0.000001450 7 7 -0.000000966 -0.000000115 0.000004023 8 7 -0.000001037 -0.000002020 0.000005015 9 7 -0.000000418 0.000004822 0.000000379 10 6 0.000000108 -0.000000227 0.000000025 11 6 0.000000462 -0.000000647 -0.000001863 12 6 -0.000000193 -0.000001788 0.000001369 13 6 0.000000148 -0.000000206 -0.000000097 14 6 0.000000598 0.000001003 -0.000003089 15 6 0.000000353 -0.000001062 -0.000001650 16 6 0.000000111 -0.000001762 -0.000000445 17 6 -0.000000229 0.000001414 -0.000000018 18 6 0.000000391 -0.000000657 -0.000001209 19 6 0.000000213 -0.000001690 -0.000000784 20 6 -0.000000152 0.000001482 0.000000079 21 6 -0.000000606 -0.000002976 0.000003725 22 6 0.000000514 -0.000002489 -0.000001735 23 6 0.000000125 -0.000000055 -0.000000396 24 6 0.000000149 0.000000481 -0.000000983 25 6 -0.000000922 -0.000000696 0.000005147 26 6 0.000000208 -0.000000210 -0.000001061 27 6 -0.000000033 0.000002336 -0.000000536 28 6 0.000000081 0.000000872 -0.000000604 29 6 -0.000000252 0.000003470 -0.000000283 30 6 -0.000000173 0.000002725 -0.000000228 31 6 -0.000000156 0.000003916 0.000000018 32 1 0.000000615 -0.000001818 -0.000002362 33 1 -0.000000242 -0.000001647 0.000001644 34 1 0.000000029 -0.000003176 0.000000807 35 1 0.000000421 0.000002211 -0.000002595 36 1 0.000000579 0.000001331 -0.000003195 37 1 0.000000909 0.000000723 -0.000004417 38 1 -0.000000522 0.000001417 0.000001918 39 1 -0.000000245 0.000002610 0.000000474 40 1 0.000000435 -0.000002911 -0.000001009 41 1 -0.000000216 0.000002762 0.000000258 42 1 -0.000000425 -0.000004225 0.000003151 43 1 0.000000566 -0.000003412 -0.000001717 44 1 -0.000001392 0.000000427 0.000006236 45 1 0.000000410 -0.000001629 -0.000001354 46 1 -0.000000069 0.000002889 -0.000000557 47 1 0.000000141 0.000000343 -0.000000733 48 1 -0.000000333 0.000004894 0.000000069 ------------------------------------------------------------------- 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 0.000000152 RMS 0.000000039 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= -2.55D-11 DEPred=-3.98D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00247 0.00335 0.00355 0.00634 Eigenvalues --- 0.00814 0.00995 0.01271 0.01431 0.01609 Eigenvalues --- 0.01720 0.01867 0.01934 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02226 0.02232 Eigenvalues --- 0.02237 0.02243 0.02257 0.02272 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02491 Eigenvalues --- 0.02537 0.02581 0.02740 0.03252 0.03994 Eigenvalues --- 0.04918 0.05038 0.05151 0.05295 0.05580 Eigenvalues --- 0.05669 0.05744 0.06025 0.06432 0.06507 Eigenvalues --- 0.07534 0.08219 0.08679 0.09356 0.12543 Eigenvalues --- 0.14650 0.15260 0.15567 0.15959 0.15984 Eigenvalues --- 0.15992 0.16002 0.16002 0.16005 0.16016 Eigenvalues --- 0.16024 0.16050 0.16072 0.16534 0.17139 Eigenvalues --- 0.17913 0.19661 0.20584 0.21826 0.22172 Eigenvalues --- 0.22477 0.22864 0.23113 0.23908 0.24073 Eigenvalues --- 0.24306 0.24454 0.24747 0.24982 0.25070 Eigenvalues --- 0.25262 0.25887 0.26388 0.26870 0.27760 Eigenvalues --- 0.28495 0.29447 0.29611 0.30148 0.31865 Eigenvalues --- 0.32861 0.33250 0.34195 0.34655 0.34974 Eigenvalues --- 0.35003 0.35051 0.35306 0.35382 0.35845 Eigenvalues --- 0.35935 0.35950 0.35987 0.36026 0.36068 Eigenvalues --- 0.36163 0.36317 0.36465 0.36526 0.36834 Eigenvalues --- 0.37808 0.41172 0.41978 0.42396 0.42985 Eigenvalues --- 0.43677 0.44972 0.45354 0.46313 0.46935 Eigenvalues --- 0.47218 0.47424 0.48039 0.48187 0.48361 Eigenvalues --- 0.48630 0.49919 0.50007 0.51620 0.52450 Eigenvalues --- 0.53586 0.53790 0.55869 0.57450 0.61257 Eigenvalues --- 0.65857 0.66468 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.36144718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65036 0.34964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 -0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08445 -0.00000 -0.00000 0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00369 0.00000 -0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10902 0.00000 -0.00000 0.00000 -0.00000 2.10902 A73 2.07362 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.659084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599747 2 9 0 -3.557551 -0.955309 1.729926 3 9 0 -6.923243 -0.957194 -1.512705 4 8 0 -0.782804 0.323101 -1.210243 5 7 0 -2.190554 1.985937 0.815602 6 7 0 1.565211 -1.041311 0.233667 7 7 0 -1.982726 2.729268 -0.292244 8 7 0 -3.806393 3.454606 0.811079 9 7 0 8.667100 0.760886 -1.745554 10 6 0 -1.503991 -0.181537 -0.113308 11 6 0 -0.863007 -1.542943 0.272744 12 6 0 -1.380973 0.814011 1.059728 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774513 -2.470672 -0.935648 15 6 0 0.493458 -1.360920 0.887022 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407209 -0.213263 -1.795954 18 6 0 2.658376 -0.932553 1.061917 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733946 -0.399377 -2.159470 21 6 0 -3.286358 2.421590 1.449614 22 6 0 2.399051 -1.179720 2.382774 23 6 0 -5.637134 -0.774505 -1.182900 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976782 3.597029 -0.247065 26 6 0 5.120958 -0.528546 1.253773 27 6 0 4.037082 -0.265648 -0.881596 28 6 0 6.333036 -0.185170 0.687666 29 6 0 5.244461 0.078349 -1.459405 30 6 0 6.401144 0.120766 -0.675782 31 6 0 7.651173 0.474075 -1.265737 32 1 0 -1.516319 -1.984649 1.025797 33 1 0 -0.338653 1.115816 1.145264 34 1 0 -1.705263 0.377017 1.998951 35 1 0 -0.101528 -2.047642 -1.677060 36 1 0 -1.756193 -2.607063 -1.386133 37 1 0 -0.393821 -3.444340 -0.632715 38 1 0 -1.026853 1.259208 -1.300686 39 1 0 -2.679464 0.074662 -2.539642 40 1 0 -5.971752 -1.258838 0.891604 41 1 0 -5.066909 -0.258243 -3.176690 42 1 0 -3.653784 1.967933 2.354804 43 1 0 3.073764 -1.158458 3.221042 44 1 0 -3.098797 4.356369 -1.001105 45 1 0 5.085989 -0.768500 2.306841 46 1 0 3.137369 -0.300042 -1.477284 47 1 0 7.227816 -0.154550 1.292070 48 1 0 5.298357 0.314813 -2.512187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518639 4.240064 6.279779 0.000000 5 N 4.941213 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858874 7 N 5.852262 4.488358 6.283967 2.841158 1.350206 8 N 7.008604 4.511491 5.880365 4.799391 2.183562 9 N 9.328481 12.824445 15.686453 9.475173 11.222697 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543380 2.883947 6.361708 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210176 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310580 5.664837 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583625 21 C 5.785897 3.399348 5.780869 4.212633 1.338862 22 C 1.710311 5.996472 10.105911 5.029160 5.791536 23 C 7.462317 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066796 5.110367 6.666151 25 C 6.972019 4.996956 6.157706 4.057075 2.083995 26 C 4.692372 8.702032 12.365270 6.453765 7.744212 27 C 4.963143 8.060653 11.000239 4.866820 6.836195 28 C 6.063410 9.975125 13.459813 7.382112 8.796684 29 C 6.277319 9.418901 12.211805 6.037376 8.005872 30 C 6.748412 10.301504 13.394093 7.206643 8.917419 31 C 8.171194 11.689851 14.646607 8.435510 10.172378 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236823 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429553 3.339576 2.055346 35 H 4.386820 4.974419 6.910273 2.510474 5.181424 36 H 4.820697 3.960178 5.425540 3.092617 5.111943 37 H 3.909471 4.667605 7.042274 3.831247 5.900320 38 H 5.131436 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892258 40 H 6.938966 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648169 2.990832 5.848363 4.863903 2.123796 43 H 2.442501 6.799929 11.062957 6.058418 6.586836 44 H 7.925244 5.990234 6.566739 4.655621 3.121582 45 H 4.421344 8.664786 12.603420 6.928507 7.922045 46 H 4.892424 7.452350 10.082113 3.978363 6.234564 47 H 6.760322 10.823912 14.448649 8.405936 9.670284 48 H 7.097917 9.901305 12.328198 6.218975 8.363649 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927279 13.014628 0.000000 10 C 3.206183 2.955333 4.401940 10.344249 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578351 2.420361 3.594055 10.432459 1.543457 13 C 4.636147 3.281026 4.147212 11.760411 1.526419 14 C 2.980718 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245547 12.877113 2.557947 17 C 5.434150 3.598443 4.517657 12.113647 2.540579 18 C 1.375804 6.064859 7.816862 6.845027 4.389816 19 C 6.826867 4.960200 4.705575 14.159950 3.846170 20 C 6.768941 4.565541 4.953554 13.457547 3.829731 21 C 6.083415 2.197314 1.321092 12.484077 3.520770 22 C 2.309352 6.452587 7.902831 7.752256 4.739255 23 C 7.345176 5.140466 5.021248 14.397399 4.310279 24 C 2.448508 6.838685 8.751098 5.378752 5.505909 25 C 6.509609 1.320303 1.352112 12.077632 4.057655 26 C 3.734553 7.966545 9.785657 4.820137 6.773425 27 C 2.820570 6.749440 8.844520 4.820504 5.594715 28 C 4.865311 8.866006 10.773636 3.501919 7.877853 29 C 4.202024 7.786004 9.923314 3.501742 6.886300 30 C 5.056063 8.788667 10.840621 2.586256 7.930885 31 C 6.448530 9.942112 12.019673 1.159566 9.250673 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018097 2.715259 4.196050 9.465009 2.150614 34 H 3.977925 3.295398 3.911182 11.034247 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051001 3.485419 38 H 3.790175 2.022802 4.123732 9.716942 1.926986 39 H 5.191715 3.547278 4.890942 11.394999 2.708223 40 H 7.568752 5.763577 5.187660 15.010992 4.704393 41 H 7.498583 5.172760 5.592535 13.845931 4.699424 42 H 6.386915 3.221634 2.148621 13.041245 3.915789 43 H 3.348711 7.281874 8.626984 7.722458 5.747009 44 H 7.239653 2.096558 2.144267 12.325503 4.891234 45 H 4.094918 8.303996 9.957228 5.620078 7.044820 46 H 2.438957 6.066005 8.218870 5.636973 4.839081 47 H 5.828521 9.780620 11.619429 3.483780 8.844223 48 H 4.828578 7.985732 10.188173 3.483553 7.230002 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573109 4.871414 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473700 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544373 6.993958 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641929 8.275846 6.581945 4.716048 27 C 5.193732 5.855742 7.017959 5.293062 4.109124 28 C 7.334762 7.787344 9.377853 7.640414 5.960101 29 C 6.552105 7.126261 8.283901 6.557429 5.490832 30 C 7.512358 8.003370 9.385778 7.633685 6.287966 31 C 8.884061 9.332898 10.683614 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718290 3.897201 2.125170 3.560949 4.885729 40 H 5.153929 5.039863 3.415770 5.640805 6.466017 41 H 5.587651 5.716913 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334656 6.773568 8.533616 6.910616 4.843366 46 H 4.539868 5.300279 6.186457 4.506421 3.702117 47 H 8.272126 8.666218 10.353244 8.623481 6.853537 48 H 7.012097 7.590864 8.540856 6.864704 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410793 4.182197 6.836698 4.138299 4.804046 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083569 25 C 4.525768 4.135535 7.347487 5.119591 4.766149 26 C 9.090104 9.062554 2.502867 10.451027 10.430055 27 C 8.091986 7.500418 2.474437 9.379327 8.864636 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407852 8.663122 3.750576 10.676641 10.014335 30 C 10.429535 9.877761 4.258803 11.740454 11.245537 31 C 11.772417 11.092401 5.685472 13.067286 12.448005 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117814 4.453454 3.631108 5.440120 5.704005 34 H 2.948164 4.200757 4.651274 4.234473 5.202708 35 H 4.557749 3.782408 4.045058 5.572969 4.940525 36 H 3.381211 2.936679 5.318397 4.156159 3.786679 37 H 4.560057 4.568751 4.300785 5.513562 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353318 4.695445 7.065956 4.017539 5.210525 43 H 7.544093 8.250252 2.210294 8.889740 9.512437 44 H 5.393299 4.648487 8.085406 5.858487 5.160681 45 H 9.206249 9.448579 2.733140 10.574167 10.794226 46 H 7.338489 6.552906 2.660272 8.577194 7.901445 47 H 11.206773 11.074434 4.640910 12.568380 12.452181 48 H 9.750489 8.750928 4.615154 10.960849 10.063875 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761439 8.801051 0.000000 24 C 7.896513 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202265 8.122712 0.000000 26 C 8.912049 3.017855 11.033332 1.399103 9.211205 27 C 8.141779 3.764941 9.692274 1.398723 8.032260 28 C 9.995424 4.397585 12.129769 2.417553 10.092149 29 C 9.312788 4.943827 10.918466 2.418304 9.024396 30 C 10.181296 5.202190 12.082169 2.792497 10.010680 31 C 11.436586 6.605410 13.347093 4.219186 11.124027 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780998 6.088313 4.662182 3.880042 34 H 2.642331 4.406376 5.187464 5.937633 4.126722 35 H 6.316112 4.846487 5.701579 4.826161 6.494174 36 H 5.972455 5.788612 4.296658 6.344202 6.424801 37 H 6.863818 4.692740 5.909573 5.329489 7.510079 38 H 3.744415 5.590444 5.040292 5.599658 3.221452 39 H 4.668035 7.182964 3.362981 7.318976 4.213238 40 H 4.590019 8.502952 2.156413 9.959695 5.817719 41 H 5.635119 9.354001 2.137026 9.740811 5.273942 42 H 1.077115 6.822413 4.895916 8.238594 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441063 44 H 3.128030 8.504425 5.727309 8.732717 1.077061 45 H 9.000428 2.719284 11.276688 2.156618 9.517803 46 H 7.565598 4.027281 8.792251 2.139469 7.354145 47 H 10.826318 5.055450 13.115515 3.397027 10.980761 48 H 9.686677 5.882197 11.069714 3.398080 9.185949 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702899 5.016340 6.812738 6.247543 7.052036 34 H 6.926228 6.456400 8.163931 7.768403 8.540124 35 H 6.178333 4.575627 7.103826 5.757327 6.927431 36 H 7.654054 6.268877 8.694931 7.498397 8.630632 37 H 6.517168 5.458839 7.590533 6.699475 7.673551 38 H 6.893251 5.305117 7.759364 6.383494 7.540670 39 H 8.694852 6.926537 9.576439 7.997219 9.270035 40 H 11.122622 10.213101 12.353225 11.537709 12.547851 41 H 11.112818 9.388832 12.037331 10.458810 11.743698 42 H 9.189166 8.637858 10.351414 9.863948 10.662929 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824013 8.502828 10.603631 9.387302 10.406490 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370309 3.318742 0.000000 34 H 9.910121 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686576 0.000000 36 H 9.899820 2.502468 4.719875 4.512884 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713540 4.021779 2.544966 3.482256 3.454438 39 H 10.416545 4.278553 4.487976 4.651807 3.448764 40 H 13.901121 4.516159 6.118425 4.701613 6.455987 41 H 12.881678 5.766113 6.551621 6.204150 5.486880 42 H 11.964195 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596278 5.166265 5.904620 44 H 11.432588 6.842592 4.767229 5.174700 7.102949 45 H 4.570281 6.834513 5.858896 6.894064 6.664684 46 H 4.584586 5.546181 4.578771 5.999475 3.685712 47 H 2.667729 8.937564 7.673776 8.976756 8.131348 48 H 2.667348 8.015277 6.767159 8.330963 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977623 6.181689 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337544 4.233909 43 H 6.830301 5.665761 6.565531 8.234422 9.341184 44 H 7.102127 8.264602 3.738329 4.569020 6.585345 45 H 7.989608 6.769744 7.381917 9.192474 11.158717 46 H 5.410878 4.803041 4.450078 5.924910 9.460814 47 H 9.690202 8.521553 8.767021 10.624912 13.251733 48 H 7.718292 7.075629 6.509063 7.981482 11.877606 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468206 4.156292 9.291951 0.000000 45 H 11.550361 9.158275 2.244299 10.207718 0.000000 46 H 8.378539 8.120860 4.776525 7.797350 4.282076 47 H 13.082081 11.137484 4.688806 11.499825 2.448288 48 H 10.402341 10.322850 6.323706 9.440854 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007213667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609052193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1330 229. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003267 -0.000002024 2 9 0.000000388 -0.000003329 -0.000000832 3 9 0.000000100 0.000000006 -0.000000525 4 8 -0.000000209 0.000001382 0.000000662 5 7 -0.000000553 -0.000001735 0.000003060 6 7 0.000000280 0.000000134 -0.000001389 7 7 -0.000000828 -0.000000238 0.000003891 8 7 -0.000000912 -0.000002277 0.000005077 9 7 -0.000000387 0.000004823 0.000000359 10 6 -0.000000008 -0.000000336 0.000000007 11 6 0.000000406 -0.000000562 -0.000001848 12 6 -0.000000171 -0.000001819 0.000001334 13 6 -0.000000014 -0.000000213 -0.000000136 14 6 0.000000609 0.000001009 -0.000003096 15 6 0.000000484 -0.000001056 -0.000001742 16 6 0.000000266 -0.000001731 -0.000000579 17 6 -0.000000097 0.000001395 0.000000211 18 6 0.000000282 -0.000000656 -0.000001396 19 6 0.000000298 -0.000001704 -0.000000650 20 6 -0.000000095 0.000001508 0.000000010 21 6 -0.000000588 -0.000002862 0.000003664 22 6 0.000000534 -0.000002501 -0.000001610 23 6 0.000000064 -0.000000049 -0.000000424 24 6 0.000000210 0.000000507 -0.000000988 25 6 -0.000001135 -0.000000424 0.000005196 26 6 0.000000258 -0.000000196 -0.000001031 27 6 -0.000000013 0.000002340 -0.000000604 28 6 0.000000098 0.000000930 -0.000000756 29 6 -0.000000106 0.000003446 -0.000000189 30 6 -0.000000101 0.000002750 -0.000000305 31 6 -0.000000410 0.000003854 0.000000156 32 1 0.000000641 -0.000001807 -0.000002376 33 1 -0.000000255 -0.000001616 0.000001648 34 1 0.000000052 -0.000003168 0.000000777 35 1 0.000000414 0.000002197 -0.000002584 36 1 0.000000611 0.000001337 -0.000003178 37 1 0.000000911 0.000000724 -0.000004423 38 1 -0.000000492 0.000001436 0.000001893 39 1 -0.000000291 0.000002594 0.000000471 40 1 0.000000403 -0.000002918 -0.000001015 41 1 -0.000000243 0.000002763 0.000000234 42 1 -0.000000367 -0.000004186 0.000003050 43 1 0.000000601 -0.000003401 -0.000001678 44 1 -0.000001368 0.000000439 0.000006194 45 1 0.000000396 -0.000001606 -0.000001340 46 1 -0.000000084 0.000002859 -0.000000549 47 1 0.000000122 0.000000365 -0.000000722 48 1 -0.000000347 0.000004861 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 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 0.000000135 RMS 0.000000020 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= 1.00D-11 DEPred=-6.66D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00226 0.00340 0.00348 0.00615 Eigenvalues --- 0.00819 0.00995 0.01282 0.01421 0.01609 Eigenvalues --- 0.01715 0.01867 0.01935 0.02116 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02226 0.02232 Eigenvalues --- 0.02238 0.02244 0.02257 0.02270 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02538 0.02585 0.02745 0.03255 0.04035 Eigenvalues --- 0.04912 0.05057 0.05159 0.05294 0.05585 Eigenvalues --- 0.05672 0.05745 0.06025 0.06438 0.06507 Eigenvalues --- 0.07539 0.08221 0.08608 0.09371 0.12521 Eigenvalues --- 0.14792 0.15252 0.15570 0.15952 0.15985 Eigenvalues --- 0.15992 0.16002 0.16002 0.16006 0.16016 Eigenvalues --- 0.16023 0.16051 0.16077 0.16494 0.17125 Eigenvalues --- 0.17998 0.19657 0.20641 0.21910 0.22177 Eigenvalues --- 0.22676 0.22867 0.23093 0.23971 0.24043 Eigenvalues --- 0.24288 0.24538 0.24744 0.24983 0.25070 Eigenvalues --- 0.25265 0.25874 0.26405 0.27068 0.27908 Eigenvalues --- 0.28554 0.29458 0.29840 0.30290 0.32093 Eigenvalues --- 0.32932 0.33233 0.34216 0.34640 0.34972 Eigenvalues --- 0.35004 0.35050 0.35323 0.35393 0.35837 Eigenvalues --- 0.35934 0.35951 0.35991 0.36028 0.36065 Eigenvalues --- 0.36157 0.36331 0.36472 0.36529 0.36823 Eigenvalues --- 0.37668 0.41204 0.41986 0.42423 0.42983 Eigenvalues --- 0.43663 0.45016 0.45613 0.46343 0.46929 Eigenvalues --- 0.47141 0.47419 0.47939 0.48191 0.48359 Eigenvalues --- 0.48621 0.49699 0.50046 0.51720 0.52527 Eigenvalues --- 0.53569 0.53794 0.55883 0.57490 0.61633 Eigenvalues --- 0.65867 0.66517 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.67555634D-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: 0.79339 0.20661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 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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 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.336183D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564385 2.599744 2 9 0 -3.557549 -0.955303 1.729928 3 9 0 -6.923246 -0.957188 -1.512698 4 8 0 -0.782805 0.323096 -1.210248 5 7 0 -2.190547 1.985937 0.815599 6 7 0 1.565209 -1.041314 0.233665 7 7 0 -1.982722 2.729265 -0.292249 8 7 0 -3.806383 3.454609 0.811080 9 7 0 8.667097 0.760899 -1.745547 10 6 0 -1.503991 -0.181539 -0.113311 11 6 0 -0.863008 -1.542946 0.272741 12 6 0 -1.380968 0.814009 1.059724 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774515 -2.470676 -0.935651 15 6 0 0.493456 -1.360925 0.887019 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407212 -0.213266 -1.795954 18 6 0 2.658374 -0.932557 1.061916 19 6 0 -5.260545 -0.969098 0.133828 20 6 0 -4.733949 -0.399378 -2.159468 21 6 0 -3.286347 2.421594 1.449615 22 6 0 2.399049 -1.179729 2.382772 23 6 0 -5.637136 -0.774501 -1.182895 24 6 0 3.955786 -0.572924 0.480535 25 6 0 -2.976777 3.597029 -0.247067 26 6 0 5.120955 -0.528542 1.253776 27 6 0 4.037081 -0.265649 -0.881596 28 6 0 6.333032 -0.185162 0.687670 29 6 0 5.244459 0.078351 -1.459402 30 6 0 6.401142 0.120773 -0.675779 31 6 0 7.651169 0.474085 -1.265731 32 1 0 -1.516321 -1.984651 1.025794 33 1 0 -0.338648 1.115812 1.145257 34 1 0 -1.705257 0.377016 1.998948 35 1 0 -0.101529 -2.047648 -1.677062 36 1 0 -1.756195 -2.607064 -1.386138 37 1 0 -0.393826 -3.444344 -0.632718 38 1 0 -1.026852 1.259203 -1.300692 39 1 0 -2.679467 0.074655 -2.539644 40 1 0 -5.971752 -1.258829 0.891610 41 1 0 -5.066914 -0.258246 -3.176688 42 1 0 -3.653770 1.967939 2.354808 43 1 0 3.073762 -1.158468 3.221041 44 1 0 -3.098792 4.356367 -1.001108 45 1 0 5.085985 -0.768494 2.306844 46 1 0 3.137369 -0.300047 -1.477285 47 1 0 7.227811 -0.154538 1.292076 48 1 0 5.298357 0.314814 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941215 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666645 3.075657 4.858868 7 N 5.852266 4.488354 6.283964 2.841158 1.350206 8 N 7.008605 4.511488 5.880369 4.799393 2.183562 9 N 9.328481 12.824439 15.686454 9.475170 11.222683 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384911 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140887 6.358500 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290741 16 C 5.210174 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251756 9.921526 4.310581 5.664831 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583627 21 C 5.785897 3.399347 5.780874 4.212635 1.338862 22 C 1.710311 5.996469 10.105909 5.029162 5.791534 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066796 5.110366 6.666142 25 C 6.972023 4.996952 6.157706 4.057076 2.083995 26 C 4.692372 8.702027 12.365269 6.453764 7.744202 27 C 4.963143 8.060650 11.000240 4.866819 6.836188 28 C 6.063410 9.975120 13.459813 7.382110 8.796672 29 C 6.277319 9.418897 12.211807 6.037374 8.005863 30 C 6.748412 10.301499 13.394094 7.206641 8.917408 31 C 8.171194 11.689846 14.646608 8.435508 10.172365 32 H 2.788438 2.392065 6.060896 3.296001 4.032906 33 H 3.236828 3.872039 7.397228 2.524694 2.072516 34 H 3.184694 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974422 6.910278 2.510473 5.181425 36 H 4.820696 3.960184 5.425544 3.092614 5.111943 37 H 3.909468 4.667608 7.042275 3.831246 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892261 40 H 6.938964 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648167 2.990832 5.848371 4.863905 2.123795 43 H 2.442501 6.799925 11.062955 6.058421 6.586834 44 H 7.925248 5.990230 6.566738 4.655622 3.121582 45 H 4.421344 8.664780 12.603418 6.928506 7.922034 46 H 4.892425 7.452349 10.082116 3.978363 6.234559 47 H 6.760322 10.823906 14.448648 8.405934 9.670271 48 H 7.097917 9.901302 12.328201 6.218974 8.363640 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589602 10.927268 13.014612 0.000000 10 C 3.206181 2.955332 4.401941 10.344245 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578345 2.420361 3.594055 10.432448 1.543457 13 C 4.636146 3.281024 4.147214 11.760409 1.526419 14 C 2.980720 5.377092 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074049 4.245547 12.877111 2.557947 17 C 5.434150 3.598442 4.517663 12.113648 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960196 4.705575 14.159949 3.846170 20 C 6.768941 4.565540 4.953559 13.457548 3.829731 21 C 6.083409 2.197314 1.321092 12.484061 3.520771 22 C 2.309352 6.452588 7.902828 7.752256 4.739255 23 C 7.345176 5.140464 5.021252 14.397400 4.310279 24 C 2.448508 6.838679 8.751089 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077618 4.057655 26 C 3.734553 7.966538 9.785644 4.820137 6.773422 27 C 2.820569 6.749435 8.844512 4.820504 5.594713 28 C 4.865311 8.865997 10.773621 3.501919 7.877849 29 C 4.202024 7.785997 9.923304 3.501742 6.886297 30 C 5.056063 8.788658 10.840608 2.586256 7.930882 31 C 6.448529 9.942101 12.019658 1.159566 9.250669 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018089 2.715260 4.196050 9.464996 2.150613 34 H 3.977918 3.295398 3.911182 11.034234 2.194112 35 H 2.727930 5.317471 7.084605 9.207683 2.809729 36 H 4.013361 5.452001 6.765716 10.959807 2.750794 37 H 3.219160 6.383883 7.831070 10.051009 3.485419 38 H 3.790173 2.022802 4.123734 9.716937 1.926986 39 H 5.191715 3.547279 4.890949 11.395000 2.708223 40 H 7.568751 5.763573 5.187659 15.010990 4.704393 41 H 7.498584 5.172760 5.592542 13.845934 4.699424 42 H 6.386908 3.221634 2.148621 13.041227 3.915790 43 H 3.348711 7.281876 8.626980 7.722458 5.747009 44 H 7.239650 2.096558 2.144267 12.325491 4.891234 45 H 4.094919 8.303989 9.957215 5.620078 7.044817 46 H 2.438957 6.066001 8.218865 5.636973 4.839079 47 H 5.828521 9.780610 11.619412 3.483780 8.844219 48 H 4.828578 7.985725 10.188164 3.483552 7.230000 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400770 5.861076 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850050 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901945 4.473698 6.137179 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544365 6.993956 5.289877 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641919 8.275843 6.581948 4.716048 27 C 5.193732 5.855735 7.017959 5.293064 4.109124 28 C 7.334762 7.787333 9.377850 7.640417 5.960101 29 C 6.552105 7.126252 8.283900 6.557432 5.490832 30 C 7.512358 8.003360 9.385776 7.633688 6.287966 31 C 8.884061 9.332887 10.683612 8.931558 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676878 3.756185 3.736642 39 H 3.718288 3.897203 2.125170 3.560947 4.885730 40 H 5.153929 5.039863 3.415770 5.640810 6.466016 41 H 5.587650 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758299 6.230452 5.516813 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334656 6.773559 8.533613 6.910620 4.843366 46 H 4.539868 5.300273 6.186457 4.506422 3.702117 47 H 8.272126 8.666207 10.353241 8.623485 6.853537 48 H 7.012097 7.590856 8.540856 6.864706 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743599 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182202 6.836691 4.138302 4.804051 22 C 6.631743 7.218620 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715277 1.466499 9.231355 9.083570 25 C 4.525766 4.135538 7.347483 5.119589 4.766151 26 C 9.090101 9.062553 2.502867 10.451024 10.430055 27 C 8.091985 7.500419 2.474437 9.379327 8.864638 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407851 8.663124 3.750576 10.676640 10.014337 30 C 10.429532 9.877761 4.258803 11.740452 11.245539 31 C 11.772414 11.092402 5.685472 13.067284 12.448007 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631102 5.440120 5.704005 34 H 2.948165 4.200758 4.651267 4.234474 5.202710 35 H 4.557753 3.782411 4.045058 5.572974 4.940529 36 H 3.381216 2.936678 5.318398 4.156164 3.786679 37 H 4.560059 4.568750 4.300788 5.513564 5.517197 38 H 3.949287 2.842457 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353322 4.695452 7.065947 4.017544 5.210533 43 H 7.544091 8.250253 2.210294 8.889737 9.512436 44 H 5.393296 4.648489 8.085404 5.858484 5.160682 45 H 9.206245 9.448578 2.733140 10.574163 10.794225 46 H 7.338489 6.552909 2.660272 8.577195 7.901448 47 H 11.206769 11.074434 4.640910 12.568376 12.452181 48 H 9.750489 8.750930 4.615154 10.960849 10.063878 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761444 8.801050 0.000000 24 C 7.896502 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202265 8.122705 0.000000 26 C 8.912035 3.017854 11.033331 1.399103 9.211195 27 C 8.141770 3.764942 9.692275 1.398723 8.032254 28 C 9.995408 4.397585 12.129768 2.417553 10.092138 29 C 9.312777 4.943827 10.918468 2.418304 9.024388 30 C 10.181282 5.202190 12.082170 2.792497 10.010669 31 C 11.436571 6.605410 13.347093 4.219186 11.124014 32 H 4.767348 4.221305 4.829481 5.677521 5.908321 33 H 3.238307 3.780997 6.088313 4.662172 3.880042 34 H 2.642331 4.406371 5.187465 5.937623 4.126722 35 H 6.316114 4.846486 5.701583 4.826162 6.494175 36 H 5.972458 5.788612 4.296661 6.344204 6.424801 37 H 6.863819 4.692741 5.909574 5.329494 7.510080 38 H 3.744417 5.590447 5.040292 5.599656 3.221453 39 H 4.668041 7.182965 3.362981 7.318977 4.213243 40 H 4.590020 8.502949 2.156412 9.959692 5.817716 41 H 5.635125 9.354001 2.137026 9.740812 5.273945 42 H 1.077115 6.822405 4.895923 8.238582 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441063 44 H 3.128030 8.504426 5.727307 8.732712 1.077061 45 H 9.000414 2.719283 11.276686 2.156618 9.517793 46 H 7.565593 4.027281 8.792253 2.139469 7.354142 47 H 10.826301 5.055450 13.115514 3.397027 10.980748 48 H 9.686667 5.882197 11.069717 3.398080 9.185942 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702888 5.016330 6.812726 6.247532 7.052023 34 H 6.926217 6.456391 8.163919 7.768394 8.540112 35 H 6.178335 4.575629 7.103829 5.757329 6.927434 36 H 7.654057 6.268878 8.694934 7.498399 8.630634 37 H 6.517175 5.458844 7.590540 6.699481 7.673558 38 H 6.893248 5.305114 7.759360 6.383491 7.540666 39 H 8.694852 6.926540 9.576440 7.997221 9.270037 40 H 11.122618 10.213100 12.353221 11.537708 12.547849 41 H 11.112818 9.388835 12.037332 10.458814 11.743701 42 H 9.189150 8.637847 10.351396 9.863936 10.662913 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824005 8.502823 10.603621 9.387295 10.406481 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370296 3.318744 0.000000 34 H 9.910109 2.561288 1.772633 0.000000 35 H 8.162883 3.051399 4.246079 4.686575 0.000000 36 H 9.899822 2.502469 4.719873 4.512885 1.770736 37 H 8.970883 2.478177 4.894820 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482257 3.454438 39 H 10.416547 4.278551 4.487977 4.651809 3.448766 40 H 13.901119 4.516159 6.118425 4.701614 6.455993 41 H 12.881681 5.766111 6.551621 6.204152 5.486883 42 H 11.964178 4.685929 3.630313 2.540546 6.708154 43 H 6.614303 5.154663 4.596278 5.166260 5.904619 44 H 11.432577 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834514 5.858885 6.894052 6.664686 46 H 4.584586 5.546181 4.578763 5.999469 3.685713 47 H 2.667728 8.937565 7.673763 8.976743 8.131351 48 H 2.667348 8.015277 6.767148 8.330954 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061801 4.609108 2.381027 0.000000 40 H 4.977630 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201674 4.705753 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337550 4.233913 43 H 6.830301 5.665761 6.565534 8.234423 9.341180 44 H 7.102126 8.264602 3.738330 4.569024 6.585341 45 H 7.989611 6.769750 7.381914 9.192475 11.158713 46 H 5.410878 4.803044 4.450077 5.924913 9.460815 47 H 9.690205 8.521561 8.767016 10.624912 13.251728 48 H 7.718294 7.075635 6.509060 7.981485 11.877606 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392879 7.468900 0.000000 44 H 5.468209 4.156292 9.291953 0.000000 45 H 11.550361 9.158258 2.244299 10.207710 0.000000 46 H 8.378543 8.120853 4.776525 7.797348 4.282076 47 H 13.082082 11.137464 4.688806 11.499813 2.448288 48 H 10.402346 10.322839 6.323706 9.440848 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009022941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610861478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003254 -0.000001976 2 9 0.000000380 -0.000003343 -0.000000868 3 9 0.000000024 -0.000000004 -0.000000556 4 8 -0.000000239 0.000001387 0.000000642 5 7 -0.000000662 -0.000001785 0.000003182 6 7 0.000000244 0.000000089 -0.000001280 7 7 -0.000000658 -0.000000155 0.000003857 8 7 -0.000000835 -0.000002326 0.000005130 9 7 -0.000000464 0.000004795 0.000000399 10 6 -0.000000084 -0.000000330 0.000000006 11 6 0.000000431 -0.000000628 -0.000001817 12 6 -0.000000104 -0.000001870 0.000001303 13 6 -0.000000051 -0.000000216 -0.000000171 14 6 0.000000589 0.000001031 -0.000003087 15 6 0.000000559 -0.000000997 -0.000001831 16 6 0.000000409 -0.000001675 -0.000000613 17 6 -0.000000029 0.000001398 0.000000311 18 6 0.000000284 -0.000000635 -0.000001521 19 6 0.000000286 -0.000001727 -0.000000596 20 6 -0.000000037 0.000001535 -0.000000043 21 6 -0.000000666 -0.000002765 0.000003515 22 6 0.000000557 -0.000002484 -0.000001619 23 6 0.000000085 -0.000000066 -0.000000399 24 6 0.000000200 0.000000494 -0.000000966 25 6 -0.000001294 -0.000000467 0.000005250 26 6 0.000000200 -0.000000206 -0.000001025 27 6 -0.000000052 0.000002334 -0.000000564 28 6 0.000000073 0.000000877 -0.000000607 29 6 -0.000000241 0.000003452 -0.000000260 30 6 -0.000000203 0.000002721 -0.000000269 31 6 -0.000000072 0.000003948 -0.000000015 32 1 0.000000652 -0.000001810 -0.000002389 33 1 -0.000000236 -0.000001619 0.000001655 34 1 0.000000034 -0.000003139 0.000000779 35 1 0.000000404 0.000002190 -0.000002580 36 1 0.000000616 0.000001329 -0.000003182 37 1 0.000000911 0.000000723 -0.000004427 38 1 -0.000000508 0.000001429 0.000001891 39 1 -0.000000300 0.000002613 0.000000471 40 1 0.000000396 -0.000002930 -0.000001005 41 1 -0.000000257 0.000002767 0.000000228 42 1 -0.000000361 -0.000004186 0.000003022 43 1 0.000000618 -0.000003409 -0.000001648 44 1 -0.000001350 0.000000425 0.000006208 45 1 0.000000405 -0.000001617 -0.000001349 46 1 -0.000000062 0.000002877 -0.000000538 47 1 0.000000159 0.000000351 -0.000000713 48 1 -0.000000336 0.000004877 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000164 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00220 0.00329 0.00351 0.00623 Eigenvalues --- 0.00826 0.00995 0.01271 0.01430 0.01610 Eigenvalues --- 0.01735 0.01867 0.01930 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02208 0.02227 0.02232 Eigenvalues --- 0.02237 0.02244 0.02257 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02491 Eigenvalues --- 0.02538 0.02587 0.02743 0.03258 0.04023 Eigenvalues --- 0.04925 0.05053 0.05168 0.05321 0.05593 Eigenvalues --- 0.05672 0.05745 0.06032 0.06445 0.06521 Eigenvalues --- 0.07557 0.08236 0.08640 0.09367 0.12558 Eigenvalues --- 0.14817 0.15262 0.15567 0.15963 0.15982 Eigenvalues --- 0.15992 0.16002 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16052 0.16075 0.16524 0.17129 Eigenvalues --- 0.17973 0.19680 0.20461 0.21879 0.22177 Eigenvalues --- 0.22609 0.22866 0.23105 0.23955 0.24072 Eigenvalues --- 0.24288 0.24495 0.24746 0.24981 0.25073 Eigenvalues --- 0.25264 0.25885 0.26440 0.27017 0.27887 Eigenvalues --- 0.28500 0.29437 0.29823 0.30197 0.31998 Eigenvalues --- 0.32972 0.33282 0.34217 0.34642 0.34973 Eigenvalues --- 0.35004 0.35057 0.35323 0.35395 0.35848 Eigenvalues --- 0.35934 0.35954 0.35988 0.36025 0.36066 Eigenvalues --- 0.36164 0.36331 0.36491 0.36527 0.36846 Eigenvalues --- 0.37628 0.41173 0.42022 0.42410 0.42984 Eigenvalues --- 0.43689 0.45038 0.45574 0.46341 0.46916 Eigenvalues --- 0.47174 0.47405 0.47959 0.48194 0.48349 Eigenvalues --- 0.48632 0.49726 0.50061 0.51681 0.52470 Eigenvalues --- 0.53582 0.53790 0.55866 0.57433 0.61556 Eigenvalues --- 0.65883 0.66647 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.75358943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.35676249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 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2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 0.00001 0.00001 -0.81262 D7 1.30981 0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00001 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-0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92532 -0.00000 0.00000 -0.00001 -0.00001 -0.92533 D31 1.22948 -0.00000 0.00000 -0.00001 -0.00001 1.22947 D32 -3.00431 -0.00000 0.00000 -0.00001 -0.00001 -3.00432 D33 -2.98647 -0.00000 0.00000 -0.00001 -0.00001 -2.98648 D34 -0.83168 -0.00000 0.00000 -0.00001 -0.00001 -0.83169 D35 1.21773 -0.00000 0.00000 -0.00001 -0.00001 1.21772 D36 1.16954 -0.00000 0.00000 -0.00001 -0.00001 1.16953 D37 -2.95885 -0.00000 0.00000 -0.00001 -0.00001 -2.95886 D38 -0.90945 -0.00000 0.00000 -0.00001 -0.00001 -0.90946 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04003 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95816 D52 -0.93773 -0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 -0.00000 0.00000 -0.00001 -0.00001 2.20354 D54 1.12644 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04234 -0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04738 D60 -3.11335 -0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 -0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02363 D63 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 D64 -1.29077 -0.00000 0.00000 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0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07020 0.00000 0.00000 0.00004 0.00004 -3.07016 D90 0.07110 0.00000 0.00000 0.00003 0.00003 0.07113 D91 0.07338 0.00000 0.00000 0.00004 0.00004 0.07341 D92 -3.06852 0.00000 0.00000 0.00003 0.00003 -3.06848 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00737 -0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.736277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746746 -1.564344 2.599760 2 9 0 -3.557558 -0.955317 1.729923 3 9 0 -6.923232 -0.957212 -1.512728 4 8 0 -0.782801 0.323112 -1.210229 5 7 0 -2.190570 1.985941 0.815608 6 7 0 1.565214 -1.041305 0.233673 7 7 0 -1.982732 2.729278 -0.292232 8 7 0 -3.806421 3.454596 0.811067 9 7 0 8.667106 0.760853 -1.745574 10 6 0 -1.503992 -0.181529 -0.113298 11 6 0 -0.863004 -1.542933 0.272757 12 6 0 -1.380985 0.814018 1.059739 13 6 0 -2.968600 -0.394066 -0.487072 14 6 0 -0.774508 -2.470665 -0.935634 15 6 0 0.493461 -1.360905 0.887032 16 6 0 -3.929610 -0.773166 0.442972 17 6 0 -3.407201 -0.213260 -1.795955 18 6 0 2.658380 -0.932543 1.061921 19 6 0 -5.260542 -0.969118 0.133810 20 6 0 -4.733934 -0.399379 -2.159478 21 6 0 -3.286387 2.421583 1.449605 22 6 0 2.399057 -1.179696 2.382781 23 6 0 -5.637125 -0.774517 -1.182915 24 6 0 3.955793 -0.572923 0.480533 25 6 0 -2.976797 3.597031 -0.247065 26 6 0 5.120970 -0.528576 1.253762 27 6 0 4.037079 -0.265625 -0.881593 28 6 0 6.333048 -0.185209 0.687650 29 6 0 5.244458 0.078364 -1.459406 30 6 0 6.401149 0.120750 -0.675794 31 6 0 7.651178 0.474049 -1.265753 32 1 0 -1.516314 -1.984639 1.025810 33 1 0 -0.338668 1.115829 1.145281 34 1 0 -1.705279 0.377022 1.998960 35 1 0 -0.101528 -2.047633 -1.677048 36 1 0 -1.756189 -2.607062 -1.386116 37 1 0 -0.393810 -3.444329 -0.632700 38 1 0 -1.026850 1.259219 -1.300672 39 1 0 -2.679453 0.074672 -2.539637 40 1 0 -5.971752 -1.258859 0.891586 41 1 0 -5.066893 -0.258244 -3.176700 42 1 0 -3.653822 1.967919 2.354788 43 1 0 3.073771 -1.158426 3.221048 44 1 0 -3.098806 4.356372 -1.001104 45 1 0 5.086007 -0.768550 2.306826 46 1 0 3.137360 -0.299996 -1.477273 47 1 0 7.227834 -0.154613 1.292047 48 1 0 5.298348 0.314845 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433346 0.000000 3 F 8.724088 4.673601 0.000000 4 O 4.518630 4.240064 6.279779 0.000000 5 N 4.941208 3.369811 6.039982 2.975035 0.000000 6 N 2.557699 5.337504 8.666643 3.075657 4.858887 7 N 5.852252 4.488366 6.283976 2.841159 1.350206 8 N 7.008603 4.511493 5.880355 4.799387 2.183562 9 N 9.328481 12.824457 15.686446 9.475175 11.222728 10 C 3.786645 2.865892 5.650508 1.406427 2.456050 11 C 2.829610 3.119174 6.344871 2.384911 3.809209 12 C 3.543375 2.883949 6.361708 2.398242 1.445141 13 C 4.970098 2.361554 4.124102 2.411435 2.822541 14 C 3.954066 4.140874 6.358488 2.807251 4.993337 15 C 1.743266 4.157610 7.805712 2.977123 4.290746 16 C 5.210182 1.351978 3.580559 3.719852 3.282650 17 C 6.197016 3.606254 3.605018 2.741941 3.624491 18 C 2.533469 6.251770 9.921528 4.310576 5.664851 19 C 6.520944 2.334078 2.340035 4.850408 4.315316 20 C 7.351554 4.101264 2.349997 4.127290 4.583623 21 C 5.785898 3.399348 5.780858 4.212629 1.338862 22 C 1.710311 5.996485 10.105916 5.029152 5.791542 23 C 7.462323 3.583561 1.340233 4.976947 4.846954 24 C 3.971400 7.626116 11.066795 5.110365 6.666171 25 C 6.972013 4.996962 6.157709 4.057074 2.083995 26 C 4.692373 8.702051 12.365274 6.453770 7.744249 27 C 4.963142 8.060657 11.000229 4.866812 6.836202 28 C 6.063411 9.975143 13.459814 7.382117 8.796723 29 C 6.277318 9.418906 12.211794 6.037370 8.005884 30 C 6.748412 10.301516 13.394088 7.206644 8.917447 31 C 8.171194 11.689863 14.646600 8.435512 10.172408 32 H 2.788441 2.392061 6.060902 3.296002 4.032904 33 H 3.236812 3.872041 7.397228 2.524694 2.072516 34 H 3.184696 2.297486 6.429553 3.339576 2.055346 35 H 4.386824 4.974409 6.910258 2.510475 5.181424 36 H 4.820700 3.960163 5.425529 3.092626 5.111942 37 H 3.909476 4.667597 7.042269 3.831249 5.900320 38 H 5.131424 4.526936 6.302765 0.971616 2.522104 39 H 6.390510 4.478960 4.486533 2.329450 3.892253 40 H 6.938976 2.573573 2.603273 5.817686 4.983155 41 H 8.298902 5.180632 2.589083 4.749571 5.408154 42 H 5.648176 2.990825 5.848343 4.863898 2.123795 43 H 2.442502 6.799943 11.062964 6.058409 6.586840 44 H 7.925236 5.990242 6.566747 4.655620 3.121583 45 H 4.421345 8.664809 12.603428 6.928515 7.922091 46 H 4.892423 7.452347 10.082098 3.978346 6.234553 47 H 6.760322 10.823934 14.448654 8.405943 9.670331 48 H 7.097916 9.901306 12.328182 6.218966 8.363652 6 7 8 9 10 6 N 0.000000 7 N 5.204018 0.000000 8 N 7.028583 2.251488 0.000000 9 N 7.589602 10.927303 13.014666 0.000000 10 C 3.206187 2.955336 4.401936 10.344257 0.000000 11 C 2.479798 4.452504 5.824842 10.010198 1.553488 12 C 3.578365 2.420361 3.594055 10.432484 1.543457 13 C 4.636148 3.281032 4.147205 11.760413 1.526419 14 C 2.980713 5.377097 6.881292 10.012132 2.539395 15 C 1.295252 4.924611 6.456300 8.845391 2.526145 16 C 5.505342 4.074061 4.245544 12.877119 2.557946 17 C 5.434148 3.598447 4.517644 12.113641 2.540579 18 C 1.375804 6.064865 7.816878 6.845027 4.389819 19 C 6.826868 4.960209 4.705570 14.159952 3.846170 20 C 6.768938 4.565547 4.953539 13.457538 3.829731 21 C 6.083430 2.197314 1.321092 12.484117 3.520765 22 C 2.309352 6.452585 7.902842 7.752256 4.739255 23 C 7.345175 5.140475 5.021238 14.397394 4.310279 24 C 2.448508 6.838697 8.751122 5.378752 5.505913 25 C 6.509618 1.320303 1.352112 12.077661 4.057655 26 C 3.734552 7.966574 9.785702 4.820137 6.773435 27 C 2.820570 6.749438 8.844526 4.820505 5.594714 28 C 4.865310 8.866037 10.773683 3.501919 7.877864 29 C 4.202024 7.786008 9.923326 3.501743 6.886300 30 C 5.056063 8.788686 10.840654 2.586256 7.930891 31 C 6.448529 9.942133 12.019709 1.159566 9.250680 32 H 3.318611 4.916889 5.905590 10.905060 2.132821 33 H 3.018116 2.715255 4.196051 9.465041 2.150614 34 H 3.977942 3.295398 3.911182 11.034275 2.194112 35 H 2.727926 5.317473 7.084595 9.207672 2.809727 36 H 4.013356 5.452011 6.765705 10.959796 2.750795 37 H 3.219146 6.383887 7.831063 10.050982 3.485419 38 H 3.790175 2.022803 4.123728 9.716949 1.926987 39 H 5.191711 3.547278 4.890927 11.394989 2.708223 40 H 7.568754 5.763587 5.187658 15.010996 4.704392 41 H 7.498579 5.172764 5.592518 13.845917 4.699423 42 H 6.386932 3.221634 2.148621 13.041290 3.915782 43 H 3.348711 7.281868 8.626994 7.722458 5.747008 44 H 7.239660 2.096558 2.144267 12.325529 4.891235 45 H 4.094916 8.304034 9.957286 5.620079 7.044834 46 H 2.438959 6.065984 8.218854 5.636973 4.839072 47 H 5.828520 9.780660 11.619489 3.483780 8.844236 48 H 4.828579 7.985725 10.188173 3.483553 7.229999 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054097 0.000000 15 C 1.500155 2.876398 3.848221 2.482222 0.000000 16 C 3.166321 3.065133 1.390049 3.838844 4.483992 17 C 3.538437 3.649087 1.392205 3.573108 4.871414 18 C 3.659987 4.400790 5.861079 4.259199 2.213810 19 C 4.436994 4.368967 2.443190 4.850036 5.816304 20 C 4.712493 4.803953 2.431744 4.633041 6.126289 21 C 4.793239 2.523255 3.432140 5.994413 5.376891 22 C 3.901946 4.473707 6.137183 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155881 6.497124 24 C 4.919847 5.544392 6.993960 5.289868 3.574059 25 C 5.581896 3.464031 3.998315 6.491620 6.157109 26 C 6.148108 6.641960 8.275853 6.581933 4.716048 27 C 5.193732 5.855751 7.017955 5.293061 4.109124 28 C 7.334761 7.787375 9.377860 7.640401 5.960100 29 C 6.552105 7.126273 8.283897 6.557426 5.490832 30 C 7.512357 8.003393 9.385779 7.633676 6.287965 31 C 8.884059 9.332923 10.683616 8.931545 7.696392 32 H 1.090417 2.802133 2.632085 2.152617 2.108910 33 H 2.846970 1.088500 3.443966 4.169305 2.625517 34 H 2.715775 1.085481 2.893252 4.193745 3.015168 35 H 2.153209 4.161257 3.517163 1.086993 2.720316 36 H 2.163795 4.222176 2.678726 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727176 38 H 3.217853 2.427993 2.676880 3.756190 3.736636 39 H 3.718292 3.897199 2.125170 3.560952 4.885727 40 H 5.153926 5.039865 3.415770 5.640793 6.466020 41 H 5.587653 5.716911 3.413998 5.323697 6.974763 42 H 4.944654 2.859096 3.758280 6.230438 5.516823 43 H 4.933403 5.329788 7.130543 5.814571 3.485201 44 H 6.436096 4.443675 4.779941 7.212148 7.011184 45 H 6.334654 6.773606 8.533628 6.910600 4.843364 46 H 4.539869 5.300273 6.186445 4.506428 3.702117 47 H 8.272124 8.666256 10.353254 8.623465 6.853536 48 H 7.012097 7.590870 8.540848 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618921 6.743597 0.000000 19 C 1.380347 2.780321 7.973209 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410787 4.182183 6.836718 4.138291 4.804031 22 C 6.631753 7.218619 1.368577 7.985716 8.492383 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888034 7.715273 1.466499 9.231361 9.083564 25 C 4.525773 4.135531 7.347496 5.119596 4.766147 26 C 9.090116 9.062555 2.502867 10.451037 10.430055 27 C 8.091984 7.500407 2.474437 9.379323 8.864624 28 C 10.282398 10.051941 3.768524 11.633253 11.429353 29 C 9.407851 8.663112 3.750576 10.676637 10.014322 30 C 10.429540 9.877755 4.258802 11.740456 11.245530 31 C 11.772422 11.092395 5.685472 13.067288 12.447997 32 H 2.762492 3.830874 4.305379 3.980727 4.797103 33 H 4.117815 4.453452 3.631126 5.440121 5.704004 34 H 2.948165 4.200755 4.651293 4.234474 5.202707 35 H 4.557737 3.782398 4.045056 5.572955 4.940513 36 H 3.381197 2.936681 5.318395 4.156143 3.786676 37 H 4.560051 4.568752 4.300776 5.513555 5.517196 38 H 3.949290 2.842458 4.895569 4.994734 4.151020 39 H 3.343303 1.079622 6.517528 3.859901 2.142460 40 H 2.146508 3.859155 8.637979 1.078886 3.402924 41 H 3.828914 2.159412 8.837445 3.391507 1.079593 42 H 3.353304 4.695427 7.065981 4.017522 5.210504 43 H 7.544102 8.250251 2.210294 8.889749 9.512438 44 H 5.393306 4.648487 8.085412 5.858496 5.160683 45 H 9.206266 9.448584 2.733140 10.574181 10.794231 46 H 7.338480 6.552889 2.660272 8.577183 7.901428 47 H 11.206788 11.074437 4.640910 12.568392 12.452182 48 H 9.750484 8.750912 4.615154 10.960840 10.063857 21 22 23 24 25 21 C 0.000000 22 C 6.794431 0.000000 23 C 4.761427 8.801056 0.000000 24 C 7.896539 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202268 8.122728 0.000000 26 C 8.912095 3.017855 11.033336 1.399102 9.211240 27 C 8.141789 3.764940 9.692265 1.398723 8.032259 28 C 9.995472 4.397586 12.129771 2.417553 10.092187 29 C 9.312805 4.943826 10.918457 2.418304 9.024401 30 C 10.181331 5.202190 12.082166 2.792497 10.010704 31 C 11.436624 6.605410 13.347089 4.219186 11.124054 32 H 4.767342 4.221307 4.829487 5.677519 5.908321 33 H 3.238310 3.781002 6.088313 4.662206 3.880040 34 H 2.642332 4.406390 5.187464 5.937656 4.126722 35 H 6.316105 4.846489 5.701564 4.826156 6.494171 36 H 5.972444 5.788611 4.296648 6.344197 6.424802 37 H 6.863812 4.692738 5.909568 5.329475 7.510079 38 H 3.744411 5.590435 5.040296 5.599658 3.221450 39 H 4.668021 7.182959 3.362981 7.318969 4.213231 40 H 4.590014 8.502962 2.156413 9.959700 5.817727 41 H 5.635102 9.354000 2.137026 9.740803 5.273937 42 H 1.077114 6.822434 4.895895 8.238626 3.143566 43 H 7.510398 1.076282 9.768418 2.937890 8.441063 44 H 3.128030 8.504424 5.727315 8.732730 1.077061 45 H 9.000487 2.719285 11.276697 2.156617 9.517850 46 H 7.565588 4.027279 8.792236 2.139469 7.354124 47 H 10.826378 5.055451 13.115521 3.397027 10.980810 48 H 9.686682 5.882196 11.069700 3.398080 9.185943 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708796 3.708963 2.447012 2.446706 1.426690 32 H 6.798943 6.118282 8.060074 7.492684 8.367457 33 H 5.702937 5.016353 6.812776 6.247561 7.052066 34 H 6.926263 6.456412 8.163967 7.768419 8.540150 35 H 6.178323 4.575628 7.103815 5.757325 6.927424 36 H 7.654043 6.268877 8.694920 7.498395 8.630624 37 H 6.517143 5.458836 7.590508 6.699468 7.673533 38 H 6.893261 5.305107 7.759375 6.383488 7.540674 39 H 8.694849 6.926523 9.576435 7.997205 9.270026 40 H 11.122633 10.213098 12.353235 11.537707 12.547856 41 H 11.112814 9.388817 12.037325 10.458794 11.743686 42 H 9.189218 8.637872 10.351468 9.863969 10.662969 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824045 8.502823 10.603665 9.387303 10.406511 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764185 0.000000 33 H 8.370340 3.318738 0.000000 34 H 9.910149 2.561283 1.772633 0.000000 35 H 8.162872 3.051399 4.246089 4.686578 0.000000 36 H 9.899812 2.502467 4.719878 4.512880 1.770736 37 H 8.970857 2.478178 4.894823 4.821650 1.768291 38 H 8.713546 4.021779 2.544964 3.482256 3.454440 39 H 10.416536 4.278560 4.487974 4.651805 3.448759 40 H 13.901126 4.516160 6.118426 4.701614 6.455972 41 H 12.881665 5.766120 6.551619 6.204149 5.486868 42 H 11.964237 4.685919 3.630318 2.540548 6.708141 43 H 6.614304 5.154666 4.596279 5.166277 5.904622 44 H 11.432612 6.842593 4.767227 5.174700 7.102947 45 H 4.570281 6.834510 5.858939 6.894106 6.664670 46 H 4.584587 5.546182 4.578768 5.999476 3.685721 47 H 2.667729 8.937562 7.673820 8.976797 8.131334 48 H 2.667348 8.015277 6.767170 8.330972 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935399 4.792733 0.000000 39 H 3.061817 4.609115 2.381026 0.000000 40 H 4.977605 6.181680 5.966470 4.938707 0.000000 41 H 4.436654 6.201676 4.705754 2.493301 4.286135 42 H 6.206918 6.988934 4.556931 5.337526 4.233894 43 H 6.830301 5.665761 6.565520 8.234417 9.341197 44 H 7.102131 8.264603 3.738328 4.569015 6.585356 45 H 7.989593 6.769712 7.381932 9.192476 11.158734 46 H 5.410886 4.803051 4.450055 5.924889 9.460805 47 H 9.690187 8.521522 8.767037 10.624911 13.251747 48 H 7.718294 7.075629 6.509051 7.981464 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392878 7.468932 0.000000 44 H 5.468205 4.156292 9.291946 0.000000 45 H 11.550362 9.158339 2.244304 10.207762 0.000000 46 H 8.378518 8.120855 4.776522 7.797324 4.282076 47 H 13.082078 11.137549 4.688809 11.499871 2.448289 48 H 10.402319 10.322860 6.323704 9.440843 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4003918881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3605757346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 829. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2218 2029. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003279 -0.000002143 2 9 0.000000413 -0.000003317 -0.000000773 3 9 0.000000316 0.000000038 -0.000000443 4 8 -0.000000181 0.000001366 0.000000625 5 7 -0.000000271 -0.000001719 0.000002595 6 7 0.000000451 0.000000239 -0.000001526 7 7 -0.000001052 -0.000000229 0.000004028 8 7 -0.000001102 -0.000001965 0.000004930 9 7 -0.000000328 0.000004855 0.000000320 10 6 0.000000255 -0.000000254 0.000000010 11 6 0.000000379 -0.000000469 -0.000001857 12 6 -0.000000264 -0.000001690 0.000001413 13 6 0.000000172 -0.000000179 -0.000000082 14 6 0.000000646 0.000000916 -0.000003136 15 6 0.000000300 -0.000001138 -0.000001544 16 6 -0.000000141 -0.000001881 -0.000000318 17 6 -0.000000292 0.000001417 -0.000000128 18 6 0.000000297 -0.000000722 -0.000001160 19 6 0.000000318 -0.000001653 -0.000000803 20 6 -0.000000270 0.000001438 0.000000148 21 6 -0.000000508 -0.000003020 0.000003924 22 6 0.000000544 -0.000002489 -0.000001662 23 6 0.000000057 -0.000000026 -0.000000521 24 6 0.000000215 0.000000507 -0.000000974 25 6 -0.000000888 -0.000000632 0.000005178 26 6 0.000000279 -0.000000204 -0.000001039 27 6 -0.000000011 0.000002340 -0.000000651 28 6 0.000000081 0.000000920 -0.000000659 29 6 -0.000000164 0.000003428 -0.000000215 30 6 -0.000000043 0.000002775 -0.000000336 31 6 -0.000000497 0.000003819 0.000000216 32 1 0.000000607 -0.000001806 -0.000002350 33 1 -0.000000285 -0.000001642 0.000001651 34 1 0.000000040 -0.000003240 0.000000800 35 1 0.000000441 0.000002222 -0.000002612 36 1 0.000000589 0.000001343 -0.000003179 37 1 0.000000905 0.000000738 -0.000004415 38 1 -0.000000528 0.000001411 0.000001932 39 1 -0.000000238 0.000002595 0.000000469 40 1 0.000000433 -0.000002900 -0.000001034 41 1 -0.000000202 0.000002762 0.000000266 42 1 -0.000000435 -0.000004225 0.000003186 43 1 0.000000550 -0.000003382 -0.000001758 44 1 -0.000001387 0.000000432 0.000006208 45 1 0.000000405 -0.000001592 -0.000001365 46 1 -0.000000082 0.000002850 -0.000000557 47 1 0.000000111 0.000000378 -0.000000732 48 1 -0.000000346 0.000004865 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000340 RMS 0.000000062 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 21 57 DE= -3.50D-11 DEPred=-7.74D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00231 0.00330 0.00349 0.00632 Eigenvalues --- 0.00826 0.00992 0.01299 0.01433 0.01608 Eigenvalues --- 0.01702 0.01867 0.01943 0.02120 0.02122 Eigenvalues --- 0.02180 0.02188 0.02202 0.02228 0.02232 Eigenvalues --- 0.02239 0.02244 0.02257 0.02271 0.02286 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02496 Eigenvalues --- 0.02538 0.02597 0.02773 0.03261 0.04037 Eigenvalues --- 0.04916 0.05066 0.05152 0.05373 0.05584 Eigenvalues --- 0.05670 0.05744 0.06019 0.06430 0.06515 Eigenvalues --- 0.07546 0.08219 0.08594 0.09352 0.12502 Eigenvalues --- 0.14826 0.15344 0.15555 0.15909 0.15984 Eigenvalues --- 0.15992 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16018 0.16052 0.16075 0.16458 0.17148 Eigenvalues --- 0.17981 0.19735 0.20578 0.21894 0.22188 Eigenvalues --- 0.22618 0.22844 0.23107 0.23890 0.23995 Eigenvalues --- 0.24282 0.24511 0.24753 0.24983 0.25070 Eigenvalues --- 0.25263 0.25885 0.26117 0.27016 0.27705 Eigenvalues --- 0.28512 0.29457 0.29868 0.30258 0.32013 Eigenvalues --- 0.32924 0.33211 0.34195 0.34649 0.34969 Eigenvalues --- 0.35007 0.35053 0.35308 0.35402 0.35818 Eigenvalues --- 0.35935 0.35950 0.35987 0.36027 0.36065 Eigenvalues --- 0.36150 0.36299 0.36477 0.36535 0.36787 Eigenvalues --- 0.37476 0.41192 0.42065 0.42371 0.42987 Eigenvalues --- 0.43690 0.45099 0.45606 0.46308 0.46984 Eigenvalues --- 0.47201 0.47414 0.47939 0.48187 0.48342 Eigenvalues --- 0.48573 0.49675 0.50030 0.51404 0.52482 Eigenvalues --- 0.53521 0.53782 0.55876 0.57536 0.61801 Eigenvalues --- 0.65706 0.66864 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.54009611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09743072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 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0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.497197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564387 2.599741 2 9 0 -3.557549 -0.955305 1.729928 3 9 0 -6.923248 -0.957187 -1.512696 4 8 0 -0.782806 0.323097 -1.210249 5 7 0 -2.190547 1.985935 0.815600 6 7 0 1.565209 -1.041314 0.233663 7 7 0 -1.982724 2.729264 -0.292248 8 7 0 -3.806380 3.454611 0.811087 9 7 0 8.667099 0.760897 -1.745544 10 6 0 -1.503992 -0.181540 -0.113312 11 6 0 -0.863008 -1.542947 0.272738 12 6 0 -1.380967 0.814007 1.059723 13 6 0 -2.968604 -0.394067 -0.487074 14 6 0 -0.774515 -2.470675 -0.935656 15 6 0 0.493456 -1.360926 0.887016 16 6 0 -3.929610 -0.773155 0.442979 17 6 0 -3.407213 -0.213265 -1.795954 18 6 0 2.658374 -0.932557 1.061915 19 6 0 -5.260546 -0.969098 0.133829 20 6 0 -4.733951 -0.399376 -2.159467 21 6 0 -3.286344 2.421594 1.449620 22 6 0 2.399048 -1.179729 2.382770 23 6 0 -5.637138 -0.774500 -1.182894 24 6 0 3.955786 -0.572924 0.480535 25 6 0 -2.976777 3.597030 -0.247063 26 6 0 5.120952 -0.528531 1.253779 27 6 0 4.037084 -0.265660 -0.881598 28 6 0 6.333030 -0.185152 0.687674 29 6 0 5.244463 0.078340 -1.459404 30 6 0 6.401143 0.120772 -0.675777 31 6 0 7.651171 0.474084 -1.265729 32 1 0 -1.516321 -1.984653 1.025790 33 1 0 -0.338647 1.115811 1.145256 34 1 0 -1.705255 0.377013 1.998947 35 1 0 -0.101529 -2.047645 -1.677066 36 1 0 -1.756195 -2.607063 -1.386142 37 1 0 -0.393825 -3.444343 -0.632724 38 1 0 -1.026855 1.259204 -1.300693 39 1 0 -2.679470 0.074657 -2.539644 40 1 0 -5.971752 -1.258829 0.891612 41 1 0 -5.066917 -0.258244 -3.176686 42 1 0 -3.653765 1.967940 2.354813 43 1 0 3.073761 -1.158470 3.221039 44 1 0 -3.098793 4.356368 -1.001104 45 1 0 5.085980 -0.768474 2.306849 46 1 0 3.137374 -0.300065 -1.477290 47 1 0 7.227807 -0.154519 1.292082 48 1 0 5.298363 0.314794 -2.512189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518642 4.240065 6.279779 0.000000 5 N 4.941213 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666646 3.075659 4.858868 7 N 5.852265 4.488353 6.283963 2.841157 1.350206 8 N 7.008602 4.511490 5.880373 4.799394 2.183562 9 N 9.328481 12.824441 15.686458 9.475174 11.222685 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384911 3.809208 12 C 3.543380 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140889 6.358501 2.807246 4.993338 15 C 1.743265 4.157604 7.805711 2.977130 4.290741 16 C 5.210173 1.351978 3.580559 3.719853 3.282646 17 C 6.197014 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251756 9.921527 4.310582 5.664830 19 C 6.520932 2.334078 2.340035 4.850409 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583628 21 C 5.785895 3.399349 5.780878 4.212636 1.338861 22 C 1.710311 5.996467 10.105908 5.029162 5.791532 23 C 7.462313 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066798 5.110368 6.666142 25 C 6.972021 4.996953 6.157706 4.057077 2.083995 26 C 4.692372 8.702025 12.365269 6.453764 7.744195 27 C 4.963143 8.060653 11.000244 4.866825 6.836194 28 C 6.063410 9.975118 13.459813 7.382110 8.796667 29 C 6.277319 9.418900 12.211812 6.037380 8.005869 30 C 6.748412 10.301500 13.394096 7.206644 8.917409 31 C 8.171194 11.689847 14.646611 8.435511 10.172367 32 H 2.788438 2.392066 6.060895 3.296001 4.032906 33 H 3.236827 3.872039 7.397228 2.524693 2.072516 34 H 3.184692 2.297484 6.429555 3.339575 2.055346 35 H 4.386819 4.974424 6.910279 2.510473 5.181424 36 H 4.820696 3.960186 5.425545 3.092614 5.111944 37 H 3.909469 4.667610 7.042277 3.831246 5.900320 38 H 5.131440 4.526933 6.302760 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329452 3.892261 40 H 6.938962 2.573574 2.603272 5.817686 4.983151 41 H 8.298898 5.180632 2.589083 4.749572 5.408160 42 H 5.648164 2.990836 5.848377 4.863907 2.123796 43 H 2.442501 6.799923 11.062953 6.058421 6.586832 44 H 7.925247 5.990230 6.566738 4.655622 3.121583 45 H 4.421344 8.664776 12.603416 6.928503 7.922022 46 H 4.892425 7.452354 10.082122 3.978373 6.234572 47 H 6.760321 10.823902 14.448647 8.405932 9.670262 48 H 7.097917 9.901307 12.328207 6.218981 8.363651 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589602 10.927272 13.014613 0.000000 10 C 3.206181 2.955331 4.401942 10.344248 0.000000 11 C 2.479799 4.452500 5.824847 10.010200 1.553487 12 C 3.578344 2.420361 3.594055 10.432449 1.543457 13 C 4.636147 3.281023 4.147217 11.760412 1.526419 14 C 2.980720 5.377091 6.881303 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074048 4.245550 12.877113 2.557947 17 C 5.434151 3.598441 4.517666 12.113652 2.540580 18 C 1.375804 6.064856 7.816853 6.845027 4.389814 19 C 6.826867 4.960195 4.705579 14.159951 3.846170 20 C 6.768942 4.565539 4.953564 13.457553 3.829731 21 C 6.083408 2.197314 1.321093 12.484062 3.520773 22 C 2.309352 6.452588 7.902825 7.752256 4.739254 23 C 7.345177 5.140462 5.021256 14.397403 4.310279 24 C 2.448508 6.838680 8.751087 5.378752 5.505907 25 C 6.509606 1.320303 1.352112 12.077622 4.057656 26 C 3.734553 7.966533 9.785635 4.820137 6.773420 27 C 2.820569 6.749444 8.844520 4.820504 5.594717 28 C 4.865311 8.865993 10.773613 3.501919 7.877849 29 C 4.202024 7.786006 9.923311 3.501742 6.886301 30 C 5.056064 8.788660 10.840608 2.586256 7.930883 31 C 6.448530 9.942105 12.019659 1.159566 9.250671 32 H 3.318612 4.916886 5.905595 10.905063 2.132820 33 H 3.018088 2.715260 4.196049 9.464996 2.150613 34 H 3.977917 3.295398 3.911182 11.034234 2.194112 35 H 2.727931 5.317469 7.084606 9.207684 2.809729 36 H 4.013361 5.452000 6.765720 10.959808 2.750794 37 H 3.219160 6.383882 7.831072 10.051008 3.485419 38 H 3.790175 2.022801 4.123734 9.716941 1.926986 39 H 5.191717 3.547278 4.890952 11.395005 2.708223 40 H 7.568752 5.763572 5.187662 15.010992 4.704393 41 H 7.498585 5.172759 5.592547 13.845939 4.699424 42 H 6.386907 3.221634 2.148621 13.041226 3.915793 43 H 3.348711 7.281875 8.626976 7.722458 5.747008 44 H 7.239651 2.096558 2.144267 12.325495 4.891235 45 H 4.094919 8.303978 9.957199 5.620078 7.044813 46 H 2.438957 6.066017 8.218880 5.636973 4.839087 47 H 5.828522 9.780603 11.619400 3.483780 8.844217 48 H 4.828578 7.985739 10.188177 3.483552 7.230006 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838858 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400769 5.861076 4.259204 2.213810 19 C 4.436996 4.368967 2.443190 4.850051 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793244 2.523255 3.432155 5.994424 5.376883 22 C 3.901945 4.473696 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155893 6.497123 24 C 4.919848 5.544364 6.993957 5.289878 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148110 6.641914 8.275842 6.581951 4.716049 27 C 5.193733 5.855740 7.017963 5.293062 4.109125 28 C 7.334763 7.787329 9.377850 7.640420 5.960101 29 C 6.552106 7.126257 8.283904 6.557430 5.490832 30 C 7.512359 8.003360 9.385778 7.633689 6.287966 31 C 8.884061 9.332888 10.683615 8.931559 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715774 1.085481 2.893253 4.193746 3.015155 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756185 3.736643 39 H 3.718288 3.897203 2.125170 3.560947 4.885730 40 H 5.153930 5.039863 3.415770 5.640811 6.466016 41 H 5.587650 5.716915 3.413998 5.323700 6.974764 42 H 4.944662 2.859096 3.758303 6.230455 5.516813 43 H 4.933402 5.329780 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334657 6.773550 8.533611 6.910625 4.843367 46 H 4.539869 5.300283 6.186464 4.506417 3.702117 47 H 8.272127 8.666200 10.353240 8.623489 6.853537 48 H 7.012098 7.590864 8.540862 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410798 4.182206 6.836689 4.138305 4.804055 22 C 6.631742 7.218620 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888027 7.715278 1.466499 9.231356 9.083571 25 C 4.525767 4.135539 7.347482 5.119590 4.766152 26 C 9.090099 9.062553 2.502867 10.451023 10.430055 27 C 8.091988 7.500424 2.474437 9.379330 8.864643 28 C 10.282383 10.051942 3.768524 11.633242 11.429356 29 C 9.407854 8.663129 3.750576 10.676644 10.014343 30 C 10.429534 9.877765 4.258803 11.740454 11.245542 31 C 11.772416 11.092406 5.685472 13.067286 12.448010 32 H 2.762491 3.830865 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631100 5.440120 5.704005 34 H 2.948165 4.200758 4.651265 4.234474 5.202710 35 H 4.557754 3.782411 4.045059 5.572975 4.940530 36 H 3.381218 2.936678 5.318399 4.156166 3.786680 37 H 4.560061 4.568751 4.300789 5.513566 5.517198 38 H 3.949287 2.842456 4.895573 4.994729 4.151018 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353327 4.695457 7.065944 4.017550 5.210539 43 H 7.544089 8.250252 2.210294 8.889735 9.512436 44 H 5.393296 4.648490 8.085404 5.858484 5.160683 45 H 9.206242 9.448576 2.733141 10.574160 10.794224 46 H 7.338495 6.552916 2.660272 8.577200 7.901455 47 H 11.206767 11.074433 4.640910 12.568374 12.452181 48 H 9.750494 8.750937 4.615154 10.960855 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794408 0.000000 23 C 4.761447 8.801049 0.000000 24 C 7.896500 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202266 8.122705 0.000000 26 C 8.912027 3.017854 11.033330 1.399103 9.211188 27 C 8.141776 3.764942 9.692279 1.398723 8.032263 28 C 9.995401 4.397585 12.129768 2.417553 10.092132 29 C 9.312783 4.943827 10.918472 2.418304 9.024397 30 C 10.181282 5.202190 12.082172 2.792497 10.010671 31 C 11.436571 6.605410 13.347096 4.219186 11.124017 32 H 4.767350 4.221305 4.829481 5.677521 5.908322 33 H 3.238306 3.780995 6.088313 4.662171 3.880042 34 H 2.642331 4.406368 5.187465 5.937622 4.126722 35 H 6.316115 4.846487 5.701584 4.826164 6.494175 36 H 5.972461 5.788612 4.296663 6.344205 6.424802 37 H 6.863821 4.692741 5.909575 5.329494 7.510080 38 H 3.744417 5.590448 5.040292 5.599659 3.221453 39 H 4.668045 7.182965 3.362981 7.318980 4.213244 40 H 4.590023 8.502947 2.156413 9.959692 5.817717 41 H 5.635129 9.354001 2.137026 9.740814 5.273946 42 H 1.077115 6.822401 4.895929 8.238579 3.143566 43 H 7.510374 1.076282 9.768409 2.937890 8.441061 44 H 3.128030 8.504425 5.727308 8.732713 1.077061 45 H 9.000399 2.719283 11.276684 2.156618 9.517780 46 H 7.565605 4.027282 8.792259 2.139469 7.354158 47 H 10.826290 5.055449 13.115513 3.397027 10.980738 48 H 9.686678 5.882198 11.069723 3.398080 9.185956 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702882 5.016336 6.812721 6.247537 7.052023 34 H 6.926211 6.456395 8.163915 7.768397 8.540112 35 H 6.178339 4.575627 7.103832 5.757328 6.927435 36 H 7.654060 6.268877 8.694937 7.498398 8.630635 37 H 6.517178 5.458839 7.590544 6.699476 7.673558 38 H 6.893246 5.305123 7.759360 6.383499 7.540669 39 H 8.694853 6.926545 9.576441 7.997227 9.270041 40 H 11.122616 10.213103 12.353220 11.537712 12.547850 41 H 11.112819 9.388840 12.037334 10.458819 11.743705 42 H 9.189141 8.637852 10.351388 9.863940 10.662912 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.823999 8.502833 10.603616 9.387305 10.406484 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370296 3.318744 0.000000 34 H 9.910109 2.561289 1.772633 0.000000 35 H 8.162884 3.051399 4.246078 4.686575 0.000000 36 H 9.899824 2.502468 4.719873 4.512886 1.770736 37 H 8.970882 2.478177 4.894819 4.821650 1.768291 38 H 8.713540 4.021779 2.544966 3.482257 3.454437 39 H 10.416552 4.278550 4.487977 4.651809 3.448765 40 H 13.901121 4.516159 6.118425 4.701614 6.455994 41 H 12.881686 5.766110 6.551621 6.204152 5.486884 42 H 11.964177 4.685932 3.630311 2.540547 6.708156 43 H 6.614303 5.154663 4.596276 5.166257 5.904620 44 H 11.432581 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834514 5.858874 6.894043 6.664691 46 H 4.584586 5.546181 4.578774 5.999477 3.685708 47 H 2.667729 8.937565 7.673756 8.976736 8.131355 48 H 2.667348 8.015277 6.767157 8.330960 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792730 0.000000 39 H 3.061801 4.609108 2.381027 0.000000 40 H 4.977632 6.181694 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206945 6.988948 4.556939 5.337554 4.233918 43 H 6.830301 5.665761 6.565535 8.234424 9.341178 44 H 7.102127 8.264603 3.738330 4.569025 6.585340 45 H 7.989615 6.769758 7.381909 9.192474 11.158709 46 H 5.410875 4.803034 4.450091 5.924921 9.460820 47 H 9.690209 8.521566 8.767014 10.624913 13.251726 48 H 7.718291 7.075627 6.509071 7.981493 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392879 7.468895 0.000000 44 H 5.468209 4.156292 9.291951 0.000000 45 H 11.550360 9.158243 2.244297 10.207697 0.000000 46 H 8.378549 8.120864 4.776526 7.797366 4.282076 47 H 13.082083 11.137452 4.688805 11.499804 2.448288 48 H 10.402353 10.322848 6.323707 9.440865 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007662249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609500827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1606 751. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003258 -0.000001965 2 9 0.000000430 -0.000003343 -0.000000846 3 9 0.000000104 0.000000008 -0.000000524 4 8 -0.000000250 0.000001329 0.000000635 5 7 -0.000000557 -0.000001745 0.000003043 6 7 0.000000271 0.000000060 -0.000001412 7 7 -0.000000707 -0.000000225 0.000003965 8 7 -0.000000968 -0.000002269 0.000005122 9 7 -0.000000411 0.000004814 0.000000367 10 6 -0.000000020 -0.000000245 0.000000016 11 6 0.000000455 -0.000000689 -0.000001833 12 6 -0.000000189 -0.000001766 0.000001295 13 6 -0.000000024 -0.000000233 -0.000000146 14 6 0.000000585 0.000001024 -0.000003118 15 6 0.000000434 -0.000000976 -0.000001759 16 6 0.000000315 -0.000001678 -0.000000661 17 6 -0.000000063 0.000001389 0.000000260 18 6 0.000000307 -0.000000630 -0.000001372 19 6 0.000000339 -0.000001709 -0.000000616 20 6 -0.000000035 0.000001521 -0.000000002 21 6 -0.000000643 -0.000002781 0.000003516 22 6 0.000000525 -0.000002468 -0.000001636 23 6 -0.000000017 -0.000000077 -0.000000410 24 6 0.000000200 0.000000509 -0.000000995 25 6 -0.000001179 -0.000000556 0.000005295 26 6 0.000000249 -0.000000203 -0.000001024 27 6 -0.000000033 0.000002349 -0.000000606 28 6 0.000000114 0.000000904 -0.000000702 29 6 -0.000000196 0.000003462 -0.000000211 30 6 -0.000000119 0.000002739 -0.000000265 31 6 -0.000000276 0.000003885 0.000000094 32 1 0.000000640 -0.000001809 -0.000002387 33 1 -0.000000227 -0.000001641 0.000001660 34 1 0.000000037 -0.000003125 0.000000748 35 1 0.000000404 0.000002192 -0.000002570 36 1 0.000000615 0.000001337 -0.000003177 37 1 0.000000906 0.000000717 -0.000004418 38 1 -0.000000517 0.000001455 0.000001897 39 1 -0.000000278 0.000002615 0.000000489 40 1 0.000000392 -0.000002923 -0.000001013 41 1 -0.000000254 0.000002765 0.000000213 42 1 -0.000000363 -0.000004179 0.000003036 43 1 0.000000615 -0.000003431 -0.000001676 44 1 -0.000001362 0.000000424 0.000006211 45 1 0.000000393 -0.000001632 -0.000001334 46 1 -0.000000082 0.000002872 -0.000000537 47 1 0.000000129 0.000000345 -0.000000728 48 1 -0.000000342 0.000004878 0.000000079 ------------------------------------------------------------------- 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 0.000000165 RMS 0.000000033 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= -2.50D-11 DEPred=-1.50D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00239 0.00328 0.00347 0.00647 Eigenvalues --- 0.00813 0.00998 0.01292 0.01448 0.01609 Eigenvalues --- 0.01738 0.01868 0.01939 0.02120 0.02123 Eigenvalues --- 0.02181 0.02188 0.02207 0.02229 0.02231 Eigenvalues --- 0.02238 0.02243 0.02257 0.02273 0.02287 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02498 Eigenvalues --- 0.02538 0.02593 0.02763 0.03251 0.04027 Eigenvalues --- 0.04924 0.05042 0.05168 0.05339 0.05599 Eigenvalues --- 0.05671 0.05744 0.06032 0.06443 0.06521 Eigenvalues --- 0.07508 0.08161 0.08652 0.09340 0.12527 Eigenvalues --- 0.14834 0.15212 0.15567 0.15967 0.15983 Eigenvalues --- 0.15993 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16026 0.16053 0.16077 0.16529 0.17156 Eigenvalues --- 0.17978 0.19604 0.20375 0.21845 0.22188 Eigenvalues --- 0.22609 0.22838 0.23148 0.23939 0.24107 Eigenvalues --- 0.24291 0.24459 0.24762 0.24982 0.25076 Eigenvalues --- 0.25258 0.25884 0.26417 0.26973 0.27674 Eigenvalues --- 0.28526 0.29441 0.29811 0.30004 0.31974 Eigenvalues --- 0.33006 0.33180 0.34207 0.34643 0.34974 Eigenvalues --- 0.35007 0.35052 0.35305 0.35399 0.35851 Eigenvalues --- 0.35933 0.35949 0.35986 0.36027 0.36066 Eigenvalues --- 0.36160 0.36332 0.36484 0.36526 0.36839 Eigenvalues --- 0.37640 0.41264 0.41945 0.42399 0.42991 Eigenvalues --- 0.43724 0.45039 0.45531 0.46351 0.46946 Eigenvalues --- 0.47159 0.47420 0.47996 0.48188 0.48348 Eigenvalues --- 0.48630 0.49712 0.50095 0.51426 0.52526 Eigenvalues --- 0.53573 0.53805 0.55897 0.57418 0.61583 Eigenvalues --- 0.65861 0.66542 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.71538101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53873 0.46127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 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0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.981846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599747 2 9 0 -3.557551 -0.955301 1.729929 3 9 0 -6.923244 -0.957192 -1.512701 4 8 0 -0.782804 0.323096 -1.210246 5 7 0 -2.190549 1.985938 0.815598 6 7 0 1.565210 -1.041313 0.233668 7 7 0 -1.982723 2.729266 -0.292251 8 7 0 -3.806387 3.454609 0.811074 9 7 0 8.667096 0.760897 -1.745551 10 6 0 -1.503991 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272745 12 6 0 -1.380969 0.814011 1.059725 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470677 -0.935646 15 6 0 0.493457 -1.360923 0.887023 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407209 -0.213268 -1.795955 18 6 0 2.658375 -0.932556 1.061918 19 6 0 -5.260545 -0.969099 0.133826 20 6 0 -4.733947 -0.399381 -2.159469 21 6 0 -3.286351 2.421594 1.449611 22 6 0 2.399051 -1.179725 2.382775 23 6 0 -5.637134 -0.774504 -1.182898 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976778 3.597028 -0.247072 26 6 0 5.120959 -0.528558 1.253772 27 6 0 4.037077 -0.265634 -0.881592 28 6 0 6.333036 -0.185179 0.687665 29 6 0 5.244455 0.078366 -1.459400 30 6 0 6.401141 0.120772 -0.675780 31 6 0 7.651169 0.474084 -1.265734 32 1 0 -1.516321 -1.984649 1.025798 33 1 0 -0.338650 1.115815 1.145259 34 1 0 -1.705259 0.377019 1.998949 35 1 0 -0.101528 -2.047649 -1.677058 36 1 0 -1.756194 -2.607066 -1.386132 37 1 0 -0.393824 -3.444344 -0.632711 38 1 0 -1.026852 1.259203 -1.300691 39 1 0 -2.679464 0.074653 -2.539643 40 1 0 -5.971753 -1.258830 0.891608 41 1 0 -5.066910 -0.258251 -3.176690 42 1 0 -3.653776 1.967940 2.354803 43 1 0 3.073764 -1.158463 3.221043 44 1 0 -3.098793 4.356366 -1.001114 45 1 0 5.085992 -0.768524 2.306837 46 1 0 3.137362 -0.300020 -1.477277 47 1 0 7.227818 -0.154567 1.292067 48 1 0 5.298349 0.314841 -2.512180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941216 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075657 4.858870 7 N 5.852266 4.488355 6.283965 2.841157 1.350206 8 N 7.008607 4.511487 5.880367 4.799392 2.183562 9 N 9.328481 12.824441 15.686451 9.475168 11.222685 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384911 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310580 5.664834 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127291 4.583627 21 C 5.785899 3.399346 5.780872 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029161 5.791536 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066796 5.110365 6.666145 25 C 6.972023 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702032 12.365271 6.453767 7.744213 27 C 4.963142 8.060649 11.000236 4.866813 6.836180 28 C 6.063411 9.975124 13.459813 7.382112 8.796682 29 C 6.277318 9.418896 12.211803 6.037369 8.005856 30 C 6.748412 10.301501 13.394091 7.206639 8.917410 31 C 8.171194 11.689847 14.646605 8.435506 10.172367 32 H 2.788439 2.392065 6.060896 3.296001 4.032905 33 H 3.236828 3.872039 7.397229 2.524694 2.072516 34 H 3.184696 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974421 6.910276 2.510474 5.181424 36 H 4.820696 3.960182 5.425542 3.092616 5.111943 37 H 3.909468 4.667608 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648170 2.990830 5.848368 4.863904 2.123795 43 H 2.442501 6.799929 11.062957 6.058420 6.586836 44 H 7.925248 5.990231 6.566738 4.655621 3.121582 45 H 4.421344 8.664788 12.603421 6.928511 7.922052 46 H 4.892424 7.452344 10.082109 3.978351 6.234542 47 H 6.760322 10.823912 14.448649 8.405937 9.670285 48 H 7.097916 9.901299 12.328194 6.218965 8.363628 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927268 13.014614 0.000000 10 C 3.206181 2.955332 4.401940 10.344245 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432450 1.543457 13 C 4.636146 3.281025 4.147213 11.760407 1.526419 14 C 2.980719 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074050 4.245546 12.877110 2.557947 17 C 5.434149 3.598443 4.517661 12.113644 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389815 19 C 6.826866 4.960197 4.705574 14.159947 3.846170 20 C 6.768940 4.565541 4.953557 13.457544 3.829731 21 C 6.083410 2.197314 1.321092 12.484064 3.520771 22 C 2.309352 6.452589 7.902831 7.752256 4.739255 23 C 7.345176 5.140465 5.021250 14.397397 4.310279 24 C 2.448508 6.838681 8.751092 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077619 4.057655 26 C 3.734552 7.966548 9.785657 4.820137 6.773425 27 C 2.820569 6.749425 8.844504 4.820504 5.594709 28 C 4.865310 8.866006 10.773633 3.501919 7.877852 29 C 4.202024 7.785988 9.923296 3.501742 6.886293 30 C 5.056063 8.788658 10.840610 2.586256 7.930881 31 C 6.448529 9.942101 12.019660 1.159566 9.250668 32 H 3.318612 4.916887 5.905593 10.905062 2.132820 33 H 3.018092 2.715259 4.196050 9.464999 2.150613 34 H 3.977920 3.295398 3.911182 11.034237 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452002 6.765715 10.959805 2.750794 37 H 3.219159 6.383883 7.831069 10.051006 3.485419 38 H 3.790173 2.022802 4.123733 9.716935 1.926986 39 H 5.191714 3.547279 4.890947 11.394996 2.708223 40 H 7.568752 5.763574 5.187658 15.010989 4.704393 41 H 7.498583 5.172761 5.592540 13.845928 4.699424 42 H 6.386910 3.221634 2.148621 13.041232 3.915790 43 H 3.348711 7.281876 8.626984 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325490 4.891234 45 H 4.094918 8.304006 9.957236 5.620078 7.044823 46 H 2.438957 6.065981 8.218846 5.636973 4.839071 47 H 5.828521 9.780624 11.619431 3.483780 8.844223 48 H 4.828578 7.985709 10.188149 3.483552 7.229994 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901945 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641928 8.275846 6.581944 4.716048 27 C 5.193732 5.855730 7.017955 5.293067 4.109124 28 C 7.334762 7.787341 9.377852 7.640413 5.960101 29 C 6.552105 7.126248 8.283896 6.557433 5.490832 30 C 7.512358 8.003362 9.385775 7.633687 6.287965 31 C 8.884060 9.332889 10.683611 8.931557 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716914 3.413998 5.323698 6.974764 42 H 4.944660 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773573 8.533618 6.910612 4.843366 46 H 4.539868 5.300261 6.186449 4.506429 3.702116 47 H 8.272126 8.666218 10.353245 8.623479 6.853537 48 H 7.012097 7.590848 8.540849 6.864710 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182200 6.836694 4.138300 4.804050 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715275 1.466499 9.231356 9.083568 25 C 4.525766 4.135537 7.347485 5.119589 4.766151 26 C 9.090104 9.062554 2.502867 10.451027 10.430056 27 C 8.091982 7.500414 2.474437 9.379324 8.864633 28 C 10.282387 10.051941 3.768524 11.633244 11.429355 29 C 9.407848 8.663118 3.750576 10.676637 10.014332 30 C 10.429532 9.877758 4.258802 11.740451 11.245536 31 C 11.772414 11.092399 5.685472 13.067283 12.448003 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651270 4.234474 5.202709 35 H 4.557751 3.782409 4.045057 5.572972 4.940527 36 H 3.381214 2.936677 5.318398 4.156162 3.786678 37 H 4.560059 4.568750 4.300787 5.513564 5.517196 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353320 4.695450 7.065951 4.017542 5.210531 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393296 4.648488 8.085405 5.858484 5.160682 45 H 9.206251 9.448581 2.733140 10.574168 10.794228 46 H 7.338483 6.552900 2.660272 8.577189 7.901440 47 H 11.206774 11.074435 4.640910 12.568380 12.452182 48 H 9.750483 8.750922 4.615154 10.960844 10.063870 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761442 8.801051 0.000000 24 C 7.896506 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202265 8.122707 0.000000 26 C 8.912048 3.017855 11.033332 1.399103 9.211207 27 C 8.141763 3.764941 9.692271 1.398723 8.032244 28 C 9.995420 4.397585 12.129768 2.417553 10.092148 29 C 9.312772 4.943827 10.918463 2.418304 9.024378 30 C 10.181285 5.202190 12.082167 2.792497 10.010670 31 C 11.436574 6.605410 13.347091 4.219186 11.124015 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662176 3.880042 34 H 2.642331 4.406374 5.187465 5.937627 4.126722 35 H 6.316113 4.846486 5.701581 4.826161 6.494174 36 H 5.972457 5.788611 4.296660 6.344203 6.424801 37 H 6.863818 4.692739 5.909573 5.329492 7.510079 38 H 3.744416 5.590447 5.040292 5.599656 3.221452 39 H 4.668040 7.182964 3.362981 7.318975 4.213242 40 H 4.590019 8.502952 2.156412 9.959693 5.817716 41 H 5.635124 9.354001 2.137026 9.740810 5.273945 42 H 1.077115 6.822410 4.895920 8.238586 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441065 44 H 3.128030 8.504427 5.727308 8.732713 1.077061 45 H 9.000434 2.719284 11.276690 2.156617 9.517813 46 H 7.565577 4.027280 8.792246 2.139469 7.354121 47 H 10.826318 5.055450 13.115516 3.397027 10.980764 48 H 9.686655 5.882197 11.069710 3.398080 9.185924 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702899 5.016324 6.812735 6.247528 7.052026 34 H 6.926226 6.456388 8.163928 7.768391 8.540115 35 H 6.178331 4.575631 7.103824 5.757330 6.927432 36 H 7.654053 6.268880 8.694930 7.498400 8.630633 37 H 6.517166 5.458848 7.590533 6.699484 7.673556 38 H 6.893253 5.305106 7.759365 6.383483 7.540664 39 H 8.694853 6.926533 9.576439 7.997215 9.270033 40 H 11.122621 10.213097 12.353224 11.537706 12.547849 41 H 11.112818 9.388829 12.037331 10.458807 11.743697 42 H 9.189164 8.637842 10.351409 9.863931 10.662918 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824017 8.502812 10.603631 9.387284 10.406481 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370299 3.318743 0.000000 34 H 9.910112 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970881 2.478177 4.894820 4.821650 1.768291 38 H 8.713534 4.021779 2.544966 3.482257 3.454438 39 H 10.416543 4.278551 4.487977 4.651808 3.448764 40 H 13.901119 4.516159 6.118425 4.701613 6.455990 41 H 12.881677 5.766111 6.551621 6.204152 5.486881 42 H 11.964182 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596279 5.166264 5.904619 44 H 11.432577 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858902 6.894067 6.664679 46 H 4.584586 5.546181 4.578749 5.999460 3.685720 47 H 2.667728 8.937564 7.673777 8.976755 8.131345 48 H 2.667347 8.015278 6.767139 8.330948 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609108 2.381027 0.000000 40 H 4.977627 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337548 4.233911 43 H 6.830301 5.665760 6.565534 8.234423 9.341184 44 H 7.102126 8.264602 3.738329 4.569023 6.585341 45 H 7.989604 6.769737 7.381924 9.192477 11.158718 46 H 5.410884 4.803056 4.450060 5.924903 9.460809 47 H 9.690200 8.521550 8.767024 10.624913 13.251733 48 H 7.718297 7.075642 6.509047 7.981476 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468208 4.156292 9.291953 0.000000 45 H 11.550362 9.158279 2.244301 10.207729 0.000000 46 H 8.378534 8.120839 4.776524 7.797326 4.282076 47 H 13.082082 11.137482 4.688807 11.499829 2.448288 48 H 10.402337 10.322829 6.323705 9.440828 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008978462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610816987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 -0.000003251 -0.000002029 2 9 0.000000412 -0.000003343 -0.000000831 3 9 0.000000116 0.000000013 -0.000000527 4 8 -0.000000245 0.000001373 0.000000634 5 7 -0.000000524 -0.000001672 0.000002944 6 7 0.000000258 0.000000144 -0.000001389 7 7 -0.000000884 -0.000000145 0.000003933 8 7 -0.000000959 -0.000002154 0.000005113 9 7 -0.000000376 0.000004834 0.000000366 10 6 0.000000039 -0.000000276 0.000000004 11 6 0.000000476 -0.000000639 -0.000001835 12 6 -0.000000152 -0.000001842 0.000001339 13 6 0.000000073 -0.000000214 -0.000000115 14 6 0.000000599 0.000001018 -0.000003092 15 6 0.000000437 -0.000001046 -0.000001725 16 6 0.000000223 -0.000001736 -0.000000515 17 6 -0.000000158 0.000001409 0.000000106 18 6 0.000000382 -0.000000651 -0.000001332 19 6 0.000000242 -0.000001702 -0.000000710 20 6 -0.000000111 0.000001503 0.000000031 21 6 -0.000000645 -0.000002926 0.000003671 22 6 0.000000511 -0.000002485 -0.000001672 23 6 0.000000103 -0.000000056 -0.000000394 24 6 0.000000173 0.000000490 -0.000000974 25 6 -0.000001009 -0.000000604 0.000005147 26 6 0.000000227 -0.000000194 -0.000001027 27 6 -0.000000018 0.000002331 -0.000000590 28 6 0.000000081 0.000000917 -0.000000706 29 6 -0.000000140 0.000003452 -0.000000219 30 6 -0.000000095 0.000002757 -0.000000315 31 6 -0.000000368 0.000003852 0.000000111 32 1 0.000000630 -0.000001807 -0.000002377 33 1 -0.000000239 -0.000001631 0.000001649 34 1 0.000000030 -0.000003163 0.000000799 35 1 0.000000408 0.000002198 -0.000002585 36 1 0.000000596 0.000001333 -0.000003187 37 1 0.000000907 0.000000724 -0.000004421 38 1 -0.000000511 0.000001433 0.000001907 39 1 -0.000000266 0.000002606 0.000000474 40 1 0.000000420 -0.000002917 -0.000001008 41 1 -0.000000232 0.000002763 0.000000246 42 1 -0.000000386 -0.000004191 0.000003081 43 1 0.000000599 -0.000003412 -0.000001677 44 1 -0.000001382 0.000000435 0.000006222 45 1 0.000000400 -0.000001610 -0.000001348 46 1 -0.000000074 0.000002861 -0.000000552 47 1 0.000000131 0.000000362 -0.000000711 48 1 -0.000000348 0.000004859 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 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 0.000000072 RMS 0.000000013 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= 2.23D-11 DEPred=-6.98D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00223 0.00342 0.00347 0.00628 Eigenvalues --- 0.00821 0.00996 0.01282 0.01444 0.01608 Eigenvalues --- 0.01725 0.01868 0.01940 0.02119 0.02123 Eigenvalues --- 0.02180 0.02188 0.02210 0.02229 0.02231 Eigenvalues --- 0.02239 0.02244 0.02257 0.02273 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02495 Eigenvalues --- 0.02538 0.02590 0.02766 0.03260 0.04029 Eigenvalues --- 0.04920 0.05070 0.05165 0.05331 0.05591 Eigenvalues --- 0.05672 0.05744 0.06021 0.06434 0.06527 Eigenvalues --- 0.07505 0.08197 0.08650 0.09364 0.12530 Eigenvalues --- 0.14814 0.15244 0.15573 0.15947 0.15984 Eigenvalues --- 0.15990 0.16001 0.16002 0.16007 0.16015 Eigenvalues --- 0.16025 0.16053 0.16077 0.16522 0.17136 Eigenvalues --- 0.18005 0.19586 0.20527 0.21890 0.22191 Eigenvalues --- 0.22625 0.22870 0.23118 0.23965 0.24048 Eigenvalues --- 0.24258 0.24511 0.24751 0.24984 0.25074 Eigenvalues --- 0.25264 0.25881 0.26535 0.27047 0.27820 Eigenvalues --- 0.28552 0.29444 0.29827 0.30217 0.32086 Eigenvalues --- 0.33017 0.33229 0.34216 0.34652 0.34974 Eigenvalues --- 0.35006 0.35050 0.35316 0.35391 0.35834 Eigenvalues --- 0.35934 0.35952 0.35987 0.36027 0.36065 Eigenvalues --- 0.36159 0.36333 0.36480 0.36530 0.36843 Eigenvalues --- 0.37750 0.41238 0.41981 0.42407 0.42994 Eigenvalues --- 0.43725 0.45051 0.45630 0.46344 0.46937 Eigenvalues --- 0.47139 0.47435 0.47932 0.48195 0.48359 Eigenvalues --- 0.48623 0.49688 0.50088 0.51555 0.52591 Eigenvalues --- 0.53575 0.53789 0.55873 0.57451 0.61655 Eigenvalues --- 0.65853 0.66560 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.67131904D-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= 9.61512046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 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-0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01142 D11 1.06435 0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 0.00000 0.00000 -0.00000 -0.00000 1.97099 D14 -2.23643 0.00000 0.00000 -0.00000 -0.00000 -2.23643 D15 -0.16929 -0.00000 0.00000 -0.00000 -0.00000 -0.16929 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01608 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D27 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 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1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04002 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93773 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 0.00000 -0.00000 -0.00000 2.20355 D54 1.12644 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 0.00000 0.00000 -0.00000 -0.00000 1.04739 D60 -3.11335 -0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 -0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 D64 -1.29077 -0.00000 0.00000 -0.00001 -0.00001 -1.29078 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3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07018 -0.00000 0.00000 -0.00003 -0.00003 -3.07022 D90 0.07111 -0.00000 0.00000 -0.00003 -0.00003 0.07108 D91 0.07339 -0.00000 0.00000 -0.00004 -0.00004 0.07335 D92 -3.06850 -0.00000 0.00000 -0.00004 -0.00004 -3.06854 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.780283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599742 2 9 0 -3.557550 -0.955316 1.729924 3 9 0 -6.923244 -0.957191 -1.512705 4 8 0 -0.782806 0.323106 -1.210242 5 7 0 -2.190556 1.985935 0.815609 6 7 0 1.565212 -1.041311 0.233663 7 7 0 -1.982729 2.729270 -0.292235 8 7 0 -3.806396 3.454603 0.811091 9 7 0 8.667106 0.760875 -1.745552 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272739 12 6 0 -1.380974 0.814008 1.059730 13 6 0 -2.968603 -0.394065 -0.487074 14 6 0 -0.774512 -2.470668 -0.935657 15 6 0 0.493458 -1.360920 0.887017 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213257 -1.795954 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733948 -0.399370 -2.159470 21 6 0 -3.286359 2.421586 1.449623 22 6 0 2.399050 -1.179718 2.382771 23 6 0 -5.637135 -0.774502 -1.182901 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247053 26 6 0 5.120953 -0.528517 1.253779 27 6 0 4.037091 -0.265678 -0.881604 28 6 0 6.333032 -0.185144 0.687673 29 6 0 5.244470 0.078315 -1.459412 30 6 0 6.401148 0.120761 -0.675782 31 6 0 7.651177 0.474066 -1.265735 32 1 0 -1.516318 -1.984651 1.025790 33 1 0 -0.338655 1.115814 1.145267 34 1 0 -1.705263 0.377011 1.998952 35 1 0 -0.101528 -2.047634 -1.677068 36 1 0 -1.756192 -2.607057 -1.386142 37 1 0 -0.393819 -3.444335 -0.632727 38 1 0 -1.026855 1.259214 -1.300682 39 1 0 -2.679467 0.074671 -2.539641 40 1 0 -5.971752 -1.258844 0.891602 41 1 0 -5.066912 -0.258232 -3.176689 42 1 0 -3.653784 1.967926 2.354812 43 1 0 3.073762 -1.158456 3.221040 44 1 0 -3.098802 4.356371 -1.001091 45 1 0 5.085979 -0.768445 2.306853 46 1 0 3.137382 -0.300094 -1.477298 47 1 0 7.227807 -0.154501 1.292083 48 1 0 5.298373 0.314755 -2.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941207 3.369808 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852256 4.488358 6.283965 2.841157 1.350206 8 N 7.008597 4.511492 5.880365 4.799391 2.183562 9 N 9.328481 12.824448 15.686459 9.475180 11.222706 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344872 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140883 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921528 4.310581 5.664836 19 C 6.520933 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785890 3.399350 5.780869 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029158 5.791531 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972013 4.996957 6.157705 4.057075 2.083995 26 C 4.692372 8.702028 12.365269 6.453761 7.744199 27 C 4.963143 8.060661 11.000246 4.866834 6.836218 28 C 6.063410 9.975122 13.459813 7.382110 8.796675 29 C 6.277319 9.418908 12.211813 6.037389 8.005895 30 C 6.748413 10.301507 13.394097 7.206649 8.917427 31 C 8.171194 11.689854 14.646612 8.435517 10.172387 32 H 2.788439 2.392063 6.060898 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524694 2.072516 34 H 3.184688 2.297485 6.429553 3.339576 2.055346 35 H 4.386821 4.974419 6.910274 2.510473 5.181424 36 H 4.820698 3.960178 5.425542 3.092617 5.111943 37 H 3.909475 4.667605 7.042275 3.831247 5.900320 38 H 5.131432 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648162 2.990834 5.848364 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058416 6.586830 44 H 7.925238 5.990235 6.566738 4.655621 3.121582 45 H 4.421344 8.664777 12.603415 6.928497 7.922018 46 H 4.892426 7.452363 10.082124 3.978388 6.234603 47 H 6.760321 10.823906 14.448647 8.405930 9.670266 48 H 7.097917 9.901316 12.328209 6.218995 8.363683 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927292 13.014640 0.000000 10 C 3.206184 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281026 4.147213 11.760416 1.526419 14 C 2.980718 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434152 3.598441 4.517657 12.113654 2.540579 18 C 1.375804 6.064859 7.816861 6.845028 4.389816 19 C 6.826868 4.960199 4.705575 14.159955 3.846170 20 C 6.768943 4.565539 4.953553 13.457554 3.829731 21 C 6.083416 2.197314 1.321092 12.484087 3.520770 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140465 5.021248 14.397405 4.310279 24 C 2.448508 6.838688 8.751101 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077645 4.057655 26 C 3.734554 7.966532 9.785641 4.820137 6.773420 27 C 2.820569 6.749467 8.844546 4.820504 5.594726 28 C 4.865311 8.865997 10.773625 3.501919 7.877851 29 C 4.202024 7.786031 9.923340 3.501742 6.886310 30 C 5.056064 8.788676 10.840630 2.586256 7.930889 31 C 6.448530 9.942123 12.019684 1.159566 9.250677 32 H 3.318611 4.916887 5.905594 10.905062 2.132821 33 H 3.018099 2.715259 4.196050 9.465017 2.150613 34 H 3.977926 3.295398 3.911182 11.034252 2.194112 35 H 2.727929 5.317470 7.084603 9.207679 2.809729 36 H 4.013359 5.452003 6.765715 10.959803 2.750794 37 H 3.219155 6.383883 7.831069 10.050997 3.485419 38 H 3.790177 2.022801 4.123732 9.716951 1.926986 39 H 5.191717 3.547276 4.890942 11.395007 2.708223 40 H 7.568753 5.763577 5.187661 15.010996 4.704393 41 H 7.498585 5.172758 5.592534 13.845938 4.699424 42 H 6.386916 3.221634 2.148621 13.041254 3.915789 43 H 3.348711 7.281869 8.626977 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325519 4.891234 45 H 4.094920 8.303969 9.957196 5.620078 7.044811 46 H 2.438957 6.066050 8.218913 5.636973 4.839099 47 H 5.828522 9.780602 11.619407 3.483780 8.844217 48 H 4.828578 7.985773 10.188215 3.483553 7.230017 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641918 8.275842 6.581952 4.716049 27 C 5.193733 5.855760 7.017969 5.293054 4.109125 28 C 7.334763 7.787337 9.377851 7.640419 5.960101 29 C 6.552106 7.126277 8.283910 6.557422 5.490833 30 C 7.512359 8.003375 9.385782 7.633684 6.287966 31 C 8.884061 9.332904 10.683619 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758296 6.230450 5.516816 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334658 6.773547 8.533609 6.910628 4.843367 46 H 4.539869 5.300309 6.186472 4.506405 3.702117 47 H 8.272127 8.666205 10.353240 8.623489 6.853538 48 H 7.012097 7.590889 8.540870 6.864692 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182196 6.836697 4.138300 4.804045 22 C 6.631743 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135534 7.347487 5.119591 4.766148 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091994 7.500427 2.474437 9.379334 8.864645 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407860 8.663133 3.750576 10.676648 10.014345 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772421 11.092407 5.685472 13.067290 12.448011 32 H 2.762491 3.830869 4.305378 3.980725 4.797097 33 H 4.117815 4.453453 3.631108 5.440120 5.704004 34 H 2.948165 4.200756 4.651273 4.234473 5.202708 35 H 4.557749 3.782409 4.045059 5.572970 4.940527 36 H 3.381212 2.936680 5.318398 4.156159 3.786681 37 H 4.560058 4.568753 4.300786 5.513563 5.517199 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695446 7.065955 4.017540 5.210526 43 H 7.544091 8.250251 2.210294 8.889737 9.512435 44 H 5.393299 4.648486 8.085406 5.858487 5.160680 45 H 9.206242 9.448573 2.733141 10.574160 10.794221 46 H 7.338502 6.552922 2.660273 8.577205 7.901459 47 H 11.206769 11.074431 4.640910 12.568376 12.452179 48 H 9.750501 8.750942 4.615154 10.960860 10.063888 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896514 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122715 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211190 27 C 8.141801 3.764942 9.692281 1.398723 8.032287 28 C 9.995414 4.397585 12.129768 2.417553 10.092139 29 C 9.312811 4.943828 10.918475 2.418304 9.024424 30 C 10.181303 5.202190 12.082174 2.792498 10.010690 31 C 11.436595 6.605410 13.347098 4.219186 11.124038 32 H 4.767348 4.221305 4.829483 5.677520 5.908321 33 H 3.238307 3.780993 6.088313 4.662184 3.880042 34 H 2.642331 4.406371 5.187464 5.937633 4.126722 35 H 6.316112 4.846489 5.701580 4.826161 6.494173 36 H 5.972455 5.788613 4.296659 6.344203 6.424801 37 H 6.863818 4.692743 5.909574 5.329488 7.510079 38 H 3.744415 5.590441 5.040293 5.599661 3.221452 39 H 4.668035 7.182963 3.362981 7.318979 4.213237 40 H 4.590020 8.502950 2.156413 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740813 5.273940 42 H 1.077115 6.822407 4.895917 8.238595 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441057 44 H 3.128030 8.504421 5.727308 8.732721 1.077061 45 H 9.000399 2.719282 11.276683 2.156618 9.517772 46 H 7.565637 4.027282 8.792263 2.139469 7.354192 47 H 10.826298 5.055449 13.115513 3.397027 10.980740 48 H 9.686712 5.882198 11.069726 3.398080 9.185993 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702887 5.016361 6.812730 6.247563 7.052042 34 H 6.926218 6.456414 8.163924 7.768417 8.540127 35 H 6.178340 4.575619 7.103832 5.757320 6.927431 36 H 7.654060 6.268871 8.694936 7.498391 8.630632 37 H 6.517178 5.458824 7.590540 6.699461 7.673548 38 H 6.893243 5.305136 7.759359 6.383513 7.540676 39 H 8.694850 6.926548 9.576439 7.997230 9.270041 40 H 11.122618 10.213107 12.353223 11.537716 12.547854 41 H 11.112817 9.388841 12.037332 10.458820 11.743704 42 H 9.189152 8.637878 10.351404 9.863968 10.662935 43 H 2.908252 4.307754 4.241241 5.305488 5.281394 44 H 9.823998 8.502857 10.603620 9.387333 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318742 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544965 3.482256 3.454438 39 H 10.416552 4.278554 4.487975 4.651807 3.448765 40 H 13.901125 4.516159 6.118425 4.701613 6.455988 41 H 12.881685 5.766114 6.551620 6.204150 5.486881 42 H 11.964202 4.685928 3.630314 2.540547 6.708152 43 H 6.614304 5.154663 4.596273 5.166260 5.904622 44 H 11.432602 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858870 6.894044 6.664696 46 H 4.584586 5.546179 4.578807 5.999500 3.685695 47 H 2.667728 8.937566 7.673760 8.976743 8.131357 48 H 2.667348 8.015276 6.767188 8.330983 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977624 6.181690 5.966467 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206937 6.988944 4.556936 5.337544 4.233910 43 H 6.830302 5.665764 6.565528 8.234421 9.341182 44 H 7.102127 8.264602 3.738329 4.569019 6.585345 45 H 7.989619 6.769764 7.381899 9.192469 11.158711 46 H 5.410865 4.803013 4.450113 5.924926 9.460825 47 H 9.690210 8.521566 8.767010 10.624909 13.251728 48 H 7.718282 7.075607 6.509092 7.981498 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468204 4.156292 9.291946 0.000000 45 H 11.550357 9.158246 2.244296 10.207686 0.000000 46 H 8.378552 8.120894 4.776527 7.797399 4.282076 47 H 13.082079 11.137464 4.688805 11.499803 2.448288 48 H 10.402355 10.322882 6.323707 9.440903 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006076313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607914837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003277 -0.000002005 2 9 0.000000379 -0.000003328 -0.000000875 3 9 0.000000045 -0.000000001 -0.000000538 4 8 -0.000000201 0.000001390 0.000000650 5 7 -0.000000556 -0.000001855 0.000003002 6 7 0.000000313 0.000000107 -0.000001470 7 7 -0.000000747 -0.000000341 0.000004089 8 7 -0.000000947 -0.000002215 0.000005013 9 7 -0.000000339 0.000004833 0.000000329 10 6 -0.000000098 -0.000000275 0.000000031 11 6 0.000000396 -0.000000627 -0.000001855 12 6 -0.000000226 -0.000001700 0.000001325 13 6 -0.000000124 -0.000000254 -0.000000159 14 6 0.000000585 0.000001010 -0.000003099 15 6 0.000000426 -0.000001024 -0.000001695 16 6 0.000000378 -0.000001679 -0.000000693 17 6 0.000000000 0.000001370 0.000000352 18 6 0.000000252 -0.000000676 -0.000001314 19 6 0.000000381 -0.000001705 -0.000000546 20 6 -0.000000019 0.000001532 -0.000000047 21 6 -0.000000422 -0.000002816 0.000003574 22 6 0.000000533 -0.000002476 -0.000001613 23 6 0.000000007 -0.000000066 -0.000000417 24 6 0.000000187 0.000000500 -0.000000994 25 6 -0.000001296 -0.000000388 0.000005246 26 6 0.000000372 -0.000000198 -0.000000991 27 6 -0.000000017 0.000002383 -0.000000704 28 6 0.000000142 0.000000925 -0.000000851 29 6 -0.000000071 0.000003482 -0.000000152 30 6 -0.000000029 0.000002749 -0.000000270 31 6 -0.000000573 0.000003823 0.000000241 32 1 0.000000647 -0.000001805 -0.000002393 33 1 -0.000000259 -0.000001626 0.000001666 34 1 0.000000068 -0.000003142 0.000000737 35 1 0.000000419 0.000002198 -0.000002591 36 1 0.000000628 0.000001341 -0.000003170 37 1 0.000000911 0.000000717 -0.000004420 38 1 -0.000000501 0.000001413 0.000001877 39 1 -0.000000313 0.000002592 0.000000478 40 1 0.000000378 -0.000002919 -0.000001012 41 1 -0.000000263 0.000002759 0.000000203 42 1 -0.000000374 -0.000004195 0.000003056 43 1 0.000000607 -0.000003421 -0.000001695 44 1 -0.000001361 0.000000430 0.000006191 45 1 0.000000378 -0.000001645 -0.000001326 46 1 -0.000000090 0.000002888 -0.000000531 47 1 0.000000083 0.000000323 -0.000000733 48 1 -0.000000372 0.000004891 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 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 0.000000263 RMS 0.000000054 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 1.96D-11 DEPred=-2.78D-12 R=-7.03D+00 Trust test=-7.03D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00241 0.00325 0.00380 0.00633 Eigenvalues --- 0.00818 0.00995 0.01278 0.01461 0.01609 Eigenvalues --- 0.01727 0.01867 0.01940 0.02119 0.02123 Eigenvalues --- 0.02181 0.02188 0.02209 0.02228 0.02232 Eigenvalues --- 0.02238 0.02243 0.02257 0.02276 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02495 Eigenvalues --- 0.02538 0.02591 0.02766 0.03260 0.04024 Eigenvalues --- 0.04915 0.05029 0.05162 0.05329 0.05588 Eigenvalues --- 0.05671 0.05742 0.06040 0.06425 0.06505 Eigenvalues --- 0.07522 0.08195 0.08645 0.09348 0.12508 Eigenvalues --- 0.14778 0.15211 0.15568 0.15950 0.15984 Eigenvalues --- 0.15988 0.16002 0.16002 0.16007 0.16017 Eigenvalues --- 0.16026 0.16055 0.16079 0.16511 0.17146 Eigenvalues --- 0.17977 0.19555 0.20441 0.21838 0.22169 Eigenvalues --- 0.22576 0.22854 0.23103 0.23932 0.24040 Eigenvalues --- 0.24271 0.24480 0.24750 0.24984 0.25076 Eigenvalues --- 0.25264 0.25884 0.26543 0.27002 0.27804 Eigenvalues --- 0.28501 0.29448 0.29801 0.30144 0.31954 Eigenvalues --- 0.33032 0.33180 0.34197 0.34646 0.34973 Eigenvalues --- 0.35008 0.35051 0.35317 0.35390 0.35838 Eigenvalues --- 0.35933 0.35949 0.35985 0.36030 0.36064 Eigenvalues --- 0.36161 0.36333 0.36479 0.36532 0.36831 Eigenvalues --- 0.37691 0.41341 0.41990 0.42486 0.42992 Eigenvalues --- 0.43726 0.45031 0.45512 0.46334 0.46902 Eigenvalues --- 0.47094 0.47424 0.47918 0.48188 0.48362 Eigenvalues --- 0.48649 0.49674 0.50076 0.51677 0.52522 Eigenvalues --- 0.53594 0.53786 0.55899 0.57448 0.61513 Eigenvalues --- 0.65866 0.66543 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.10682856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17949 0.82051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 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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 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000139 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.926820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564381 2.599746 2 9 0 -3.557550 -0.955303 1.729928 3 9 0 -6.923245 -0.957191 -1.512700 4 8 0 -0.782804 0.323096 -1.210246 5 7 0 -2.190549 1.985937 0.815599 6 7 0 1.565210 -1.041313 0.233667 7 7 0 -1.982723 2.729266 -0.292249 8 7 0 -3.806386 3.454609 0.811077 9 7 0 8.667097 0.760896 -1.745550 10 6 0 -1.503991 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272744 12 6 0 -1.380969 0.814010 1.059725 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774515 -2.470676 -0.935648 15 6 0 0.493457 -1.360923 0.887021 16 6 0 -3.929609 -0.773156 0.442979 17 6 0 -3.407210 -0.213266 -1.795954 18 6 0 2.658375 -0.932556 1.061918 19 6 0 -5.260545 -0.969099 0.133826 20 6 0 -4.733947 -0.399379 -2.159469 21 6 0 -3.286350 2.421594 1.449613 22 6 0 2.399050 -1.179726 2.382774 23 6 0 -5.637135 -0.774503 -1.182897 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976778 3.597029 -0.247069 26 6 0 5.120957 -0.528551 1.253773 27 6 0 4.037079 -0.265641 -0.881594 28 6 0 6.333034 -0.185172 0.687667 29 6 0 5.244457 0.078358 -1.459401 30 6 0 6.401142 0.120772 -0.675780 31 6 0 7.651169 0.474083 -1.265733 32 1 0 -1.516321 -1.984650 1.025796 33 1 0 -0.338650 1.115814 1.145259 34 1 0 -1.705259 0.377017 1.998949 35 1 0 -0.101529 -2.047648 -1.677060 36 1 0 -1.756194 -2.607065 -1.386134 37 1 0 -0.393824 -3.444343 -0.632714 38 1 0 -1.026852 1.259204 -1.300691 39 1 0 -2.679465 0.074655 -2.539643 40 1 0 -5.971752 -1.258831 0.891608 41 1 0 -5.066912 -0.258248 -3.176689 42 1 0 -3.653775 1.967939 2.354805 43 1 0 3.073763 -1.158464 3.221042 44 1 0 -3.098793 4.356367 -1.001111 45 1 0 5.085989 -0.768511 2.306840 46 1 0 3.137366 -0.300032 -1.477281 47 1 0 7.227815 -0.154555 1.292070 48 1 0 5.298353 0.314828 -2.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941216 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666645 3.075657 4.858870 7 N 5.852265 4.488355 6.283965 2.841157 1.350206 8 N 7.008606 4.511489 5.880368 4.799392 2.183562 9 N 9.328481 12.824441 15.686452 9.475170 11.222686 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921527 4.310580 5.664833 19 C 6.520935 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785898 3.399347 5.780873 4.212634 1.338862 22 C 1.710311 5.996471 10.105910 5.029161 5.791535 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066796 5.110366 6.666145 25 C 6.972022 4.996953 6.157706 4.057076 2.083995 26 C 4.692372 8.702030 12.365270 6.453766 7.744209 27 C 4.963142 8.060650 11.000238 4.866816 6.836185 28 C 6.063410 9.975123 13.459813 7.382111 8.796679 29 C 6.277319 9.418897 12.211805 6.037372 8.005861 30 C 6.748412 10.301501 13.394092 7.206641 8.917410 31 C 8.171193 11.689847 14.646606 8.435507 10.172368 32 H 2.788438 2.392064 6.060896 3.296001 4.032906 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184696 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910276 2.510474 5.181425 36 H 4.820696 3.960182 5.425542 3.092616 5.111943 37 H 3.909468 4.667607 7.042275 3.831247 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938965 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648169 2.990832 5.848369 4.863905 2.123796 43 H 2.442501 6.799927 11.062956 6.058420 6.586836 44 H 7.925248 5.990231 6.566738 4.655622 3.121582 45 H 4.421344 8.664785 12.603420 6.928509 7.922045 46 H 4.892424 7.452346 10.082112 3.978357 6.234551 47 H 6.760322 10.823910 14.448649 8.405936 9.670280 48 H 7.097916 9.901301 12.328197 6.218969 8.363635 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927270 13.014615 0.000000 10 C 3.206181 2.955332 4.401941 10.344245 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432450 1.543457 13 C 4.636146 3.281025 4.147214 11.760408 1.526419 14 C 2.980719 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074050 4.245547 12.877110 2.557947 17 C 5.434150 3.598442 4.517661 12.113646 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389815 19 C 6.826866 4.960197 4.705575 14.159948 3.846170 20 C 6.768941 4.565541 4.953558 13.457546 3.829731 21 C 6.083410 2.197314 1.321092 12.484065 3.520771 22 C 2.309352 6.452589 7.902830 7.752256 4.739255 23 C 7.345176 5.140465 5.021251 14.397398 4.310279 24 C 2.448508 6.838681 8.751092 5.378752 5.505907 25 C 6.509606 1.320303 1.352112 12.077620 4.057655 26 C 3.734553 7.966544 9.785653 4.820137 6.773424 27 C 2.820570 6.749431 8.844509 4.820504 5.594711 28 C 4.865310 8.866003 10.773629 3.501919 7.877851 29 C 4.202024 7.785993 9.923301 3.501742 6.886295 30 C 5.056063 8.788659 10.840611 2.586256 7.930882 31 C 6.448529 9.942103 12.019661 1.159566 9.250669 32 H 3.318612 4.916887 5.905593 10.905062 2.132820 33 H 3.018091 2.715260 4.196050 9.464999 2.150613 34 H 3.977920 3.295398 3.911182 11.034238 2.194112 35 H 2.727930 5.317471 7.084604 9.207682 2.809729 36 H 4.013360 5.452002 6.765716 10.959806 2.750794 37 H 3.219159 6.383883 7.831070 10.051006 3.485419 38 H 3.790174 2.022802 4.123733 9.716937 1.926986 39 H 5.191715 3.547279 4.890947 11.394998 2.708223 40 H 7.568752 5.763574 5.187659 15.010989 4.704393 41 H 7.498583 5.172760 5.592540 13.845931 4.699424 42 H 6.386910 3.221634 2.148621 13.041232 3.915790 43 H 3.348711 7.281876 8.626983 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325492 4.891234 45 H 4.094918 8.303999 9.957228 5.620078 7.044821 46 H 2.438957 6.065991 8.218856 5.636973 4.839075 47 H 5.828521 9.780619 11.619424 3.483780 8.844222 48 H 4.828578 7.985717 10.188157 3.483552 7.229997 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994422 5.376884 22 C 3.901945 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544368 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641925 8.275845 6.581946 4.716048 27 C 5.193732 5.855733 7.017957 5.293065 4.109124 28 C 7.334762 7.787339 9.377852 7.640415 5.960101 29 C 6.552105 7.126251 8.283898 6.557433 5.490832 30 C 7.512358 8.003362 9.385775 7.633687 6.287965 31 C 8.884060 9.332890 10.683611 8.931557 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736642 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758298 6.230451 5.516814 43 H 4.933402 5.329783 7.130540 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334656 6.773568 8.533616 6.910615 4.843366 46 H 4.539868 5.300267 6.186453 4.506425 3.702117 47 H 8.272126 8.666214 10.353244 8.623481 6.853537 48 H 7.012097 7.590853 8.540852 6.864708 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182201 6.836694 4.138301 4.804050 22 C 6.631745 7.218620 1.368577 7.985707 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715276 1.466499 9.231356 9.083569 25 C 4.525767 4.135537 7.347485 5.119590 4.766151 26 C 9.090103 9.062554 2.502867 10.451026 10.430055 27 C 8.091983 7.500416 2.474437 9.379325 8.864635 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407849 8.663121 3.750576 10.676639 10.014334 30 C 10.429532 9.877760 4.258803 11.740452 11.245537 31 C 11.772414 11.092400 5.685472 13.067283 12.448004 32 H 2.762491 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704005 34 H 2.948165 4.200757 4.651270 4.234474 5.202709 35 H 4.557751 3.782409 4.045058 5.572972 4.940527 36 H 3.381214 2.936678 5.318398 4.156162 3.786679 37 H 4.560059 4.568751 4.300787 5.513564 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353321 4.695450 7.065950 4.017543 5.210531 43 H 7.544092 8.250253 2.210294 8.889738 9.512437 44 H 5.393297 4.648489 8.085405 5.858485 5.160682 45 H 9.206249 9.448580 2.733140 10.574166 10.794227 46 H 7.338486 6.552904 2.660272 8.577191 7.901444 47 H 11.206772 11.074435 4.640910 12.568378 12.452181 48 H 9.750486 8.750926 4.615154 10.960846 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761442 8.801050 0.000000 24 C 7.896505 2.531827 9.738162 0.000000 25 C 2.087154 7.657218 5.202265 8.122707 0.000000 26 C 8.912044 3.017855 11.033332 1.399103 9.211203 27 C 8.141767 3.764941 9.692273 1.398723 8.032250 28 C 9.995417 4.397585 12.129768 2.417553 10.092145 29 C 9.312776 4.943827 10.918465 2.418304 9.024384 30 C 10.181286 5.202190 12.082168 2.792497 10.010671 31 C 11.436575 6.605410 13.347092 4.219186 11.124016 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780998 6.088313 4.662175 3.880042 34 H 2.642331 4.406373 5.187465 5.937627 4.126722 35 H 6.316113 4.846486 5.701581 4.826162 6.494175 36 H 5.972457 5.788611 4.296660 6.344203 6.424801 37 H 6.863819 4.692740 5.909573 5.329492 7.510080 38 H 3.744416 5.590447 5.040292 5.599657 3.221452 39 H 4.668040 7.182965 3.362981 7.318976 4.213242 40 H 4.590019 8.502951 2.156413 9.959693 5.817717 41 H 5.635124 9.354001 2.137026 9.740811 5.273944 42 H 1.077115 6.822409 4.895921 8.238586 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441064 44 H 3.128030 8.504427 5.727308 8.732713 1.077061 45 H 9.000426 2.719284 11.276688 2.156618 9.517805 46 H 7.565585 4.027281 8.792249 2.139469 7.354132 47 H 10.826312 5.055450 13.115515 3.397027 10.980758 48 H 9.686662 5.882197 11.069713 3.398080 9.185934 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702895 5.016328 6.812732 6.247532 7.052027 34 H 6.926223 6.456391 8.163926 7.768394 8.540115 35 H 6.178333 4.575630 7.103826 5.757330 6.927433 36 H 7.654054 6.268879 8.694932 7.498400 8.630633 37 H 6.517169 5.458846 7.590536 6.699482 7.673556 38 H 6.893252 5.305111 7.759363 6.383487 7.540666 39 H 8.694853 6.926536 9.576439 7.997218 9.270035 40 H 11.122620 10.213099 12.353223 11.537707 12.547849 41 H 11.112818 9.388832 12.037332 10.458810 11.743698 42 H 9.189159 8.637846 10.351405 9.863935 10.662918 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824012 8.502818 10.603627 9.387290 10.406482 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370299 3.318743 0.000000 34 H 9.910112 2.561288 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512885 1.770736 37 H 8.970881 2.478177 4.894820 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482257 3.454438 39 H 10.416545 4.278551 4.487976 4.651808 3.448765 40 H 13.901119 4.516159 6.118425 4.701613 6.455991 41 H 12.881678 5.766112 6.551621 6.204152 5.486881 42 H 11.964182 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154664 4.596279 5.166263 5.904619 44 H 11.432578 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834513 5.858896 6.894062 6.664682 46 H 4.584586 5.546181 4.578757 5.999465 3.685717 47 H 2.667728 8.937564 7.673772 8.976751 8.131347 48 H 2.667347 8.015277 6.767145 8.330952 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977627 6.181691 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337548 4.233912 43 H 6.830301 5.665760 6.565534 8.234423 9.341183 44 H 7.102126 8.264602 3.738329 4.569023 6.585342 45 H 7.989607 6.769743 7.381920 9.192476 11.158716 46 H 5.410882 4.803050 4.450069 5.924907 9.460812 47 H 9.690202 8.521554 8.767021 10.624913 13.251731 48 H 7.718296 7.075638 6.509054 7.981480 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468208 4.156292 9.291953 0.000000 45 H 11.550362 9.158271 2.244300 10.207721 0.000000 46 H 8.378538 8.120847 4.776525 7.797337 4.282076 47 H 13.082082 11.137476 4.688807 11.499823 2.448288 48 H 10.402341 10.322835 6.323706 9.440839 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008665134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610503667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3037 371. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003259 -0.000002022 2 9 0.000000414 -0.000003343 -0.000000798 3 9 0.000000162 0.000000018 -0.000000513 4 8 -0.000000229 0.000001364 0.000000631 5 7 -0.000000529 -0.000001707 0.000002956 6 7 0.000000254 0.000000114 -0.000001385 7 7 -0.000000859 -0.000000127 0.000003881 8 7 -0.000000987 -0.000002234 0.000005104 9 7 -0.000000385 0.000004820 0.000000363 10 6 0.000000071 -0.000000277 0.000000017 11 6 0.000000472 -0.000000635 -0.000001833 12 6 -0.000000147 -0.000001860 0.000001348 13 6 0.000000099 -0.000000199 -0.000000104 14 6 0.000000608 0.000001023 -0.000003088 15 6 0.000000455 -0.000001026 -0.000001744 16 6 0.000000156 -0.000001752 -0.000000510 17 6 -0.000000186 0.000001412 0.000000060 18 6 0.000000354 -0.000000646 -0.000001371 19 6 0.000000240 -0.000001699 -0.000000740 20 6 -0.000000135 0.000001494 0.000000057 21 6 -0.000000662 -0.000002853 0.000003702 22 6 0.000000521 -0.000002483 -0.000001639 23 6 0.000000090 -0.000000057 -0.000000398 24 6 0.000000188 0.000000499 -0.000000990 25 6 -0.000000989 -0.000000571 0.000005175 26 6 0.000000218 -0.000000197 -0.000001019 27 6 -0.000000025 0.000002330 -0.000000586 28 6 0.000000087 0.000000914 -0.000000694 29 6 -0.000000165 0.000003443 -0.000000212 30 6 -0.000000088 0.000002755 -0.000000325 31 6 -0.000000342 0.000003874 0.000000115 32 1 0.000000627 -0.000001808 -0.000002377 33 1 -0.000000250 -0.000001626 0.000001646 34 1 0.000000035 -0.000003165 0.000000791 35 1 0.000000410 0.000002197 -0.000002586 36 1 0.000000594 0.000001333 -0.000003187 37 1 0.000000906 0.000000728 -0.000004423 38 1 -0.000000514 0.000001443 0.000001909 39 1 -0.000000262 0.000002609 0.000000473 40 1 0.000000427 -0.000002916 -0.000001015 41 1 -0.000000229 0.000002765 0.000000248 42 1 -0.000000382 -0.000004196 0.000003070 43 1 0.000000600 -0.000003410 -0.000001679 44 1 -0.000001381 0.000000435 0.000006214 45 1 0.000000399 -0.000001603 -0.000001345 46 1 -0.000000073 0.000002858 -0.000000547 47 1 0.000000134 0.000000365 -0.000000710 48 1 -0.000000347 0.000004858 0.000000080 ------------------------------------------------------------------- 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 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= -1.68D-11 DEPred=-1.93D-11 R= 8.73D-01 Trust test= 8.73D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00096 0.00223 0.00330 0.00345 0.00624 Eigenvalues --- 0.00822 0.00995 0.01287 0.01445 0.01609 Eigenvalues --- 0.01720 0.01867 0.01941 0.02119 0.02123 Eigenvalues --- 0.02181 0.02188 0.02207 0.02228 0.02232 Eigenvalues --- 0.02238 0.02244 0.02257 0.02274 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02496 Eigenvalues --- 0.02538 0.02592 0.02773 0.03264 0.04038 Eigenvalues --- 0.04925 0.05086 0.05169 0.05340 0.05592 Eigenvalues --- 0.05672 0.05745 0.06018 0.06446 0.06540 Eigenvalues --- 0.07538 0.08243 0.08628 0.09373 0.12513 Eigenvalues --- 0.14843 0.15230 0.15561 0.15943 0.15985 Eigenvalues --- 0.15991 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16026 0.16054 0.16077 0.16511 0.17144 Eigenvalues --- 0.18038 0.19630 0.20611 0.21904 0.22192 Eigenvalues --- 0.22655 0.22882 0.23109 0.23985 0.24042 Eigenvalues --- 0.24249 0.24530 0.24750 0.24982 0.25078 Eigenvalues --- 0.25261 0.25884 0.26536 0.27079 0.27912 Eigenvalues --- 0.28514 0.29452 0.29794 0.30387 0.32101 Eigenvalues --- 0.33029 0.33215 0.34228 0.34645 0.34974 Eigenvalues --- 0.35007 0.35050 0.35336 0.35389 0.35824 Eigenvalues --- 0.35934 0.35957 0.35986 0.36027 0.36063 Eigenvalues --- 0.36155 0.36330 0.36477 0.36533 0.36837 Eigenvalues --- 0.37647 0.41295 0.42058 0.42444 0.42994 Eigenvalues --- 0.43730 0.45067 0.45644 0.46336 0.46935 Eigenvalues --- 0.47084 0.47430 0.47908 0.48204 0.48363 Eigenvalues --- 0.48626 0.49637 0.50087 0.51730 0.52580 Eigenvalues --- 0.53563 0.53779 0.55900 0.57465 0.61671 Eigenvalues --- 0.65888 0.66670 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.62832030D-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: 0.76100 0.23900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 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-0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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=-1.759418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599746 2 9 0 -3.557551 -0.955308 1.729927 3 9 0 -6.923243 -0.957192 -1.512704 4 8 0 -0.782804 0.323100 -1.210244 5 7 0 -2.190553 1.985937 0.815602 6 7 0 1.565211 -1.041312 0.233666 7 7 0 -1.982726 2.729268 -0.292244 8 7 0 -3.806392 3.454606 0.811080 9 7 0 8.667100 0.760887 -1.745552 10 6 0 -1.503991 -0.181537 -0.113308 11 6 0 -0.863007 -1.542943 0.272743 12 6 0 -1.380972 0.814010 1.059727 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470673 -0.935650 15 6 0 0.493458 -1.360921 0.887021 16 6 0 -3.929609 -0.773158 0.442978 17 6 0 -3.407210 -0.213263 -1.795954 18 6 0 2.658375 -0.932554 1.061917 19 6 0 -5.260544 -0.969102 0.133824 20 6 0 -4.733946 -0.399376 -2.159470 21 6 0 -3.286356 2.421590 1.449615 22 6 0 2.399051 -1.179722 2.382773 23 6 0 -5.637134 -0.774504 -1.182899 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976782 3.597029 -0.247064 26 6 0 5.120957 -0.528543 1.253774 27 6 0 4.037082 -0.265650 -0.881597 28 6 0 6.333035 -0.185167 0.687667 29 6 0 5.244461 0.078347 -1.459405 30 6 0 6.401144 0.120767 -0.675782 31 6 0 7.651172 0.474076 -1.265735 32 1 0 -1.516319 -1.984649 1.025796 33 1 0 -0.338652 1.115815 1.145263 34 1 0 -1.705262 0.377016 1.998951 35 1 0 -0.101528 -2.047643 -1.677061 36 1 0 -1.756193 -2.607062 -1.386135 37 1 0 -0.393822 -3.444340 -0.632716 38 1 0 -1.026853 1.259208 -1.300687 39 1 0 -2.679465 0.074661 -2.539642 40 1 0 -5.971752 -1.258836 0.891605 41 1 0 -5.066910 -0.258243 -3.176690 42 1 0 -3.653781 1.967933 2.354806 43 1 0 3.073764 -1.158459 3.221042 44 1 0 -3.098797 4.356368 -1.001105 45 1 0 5.085988 -0.768495 2.306842 46 1 0 3.137370 -0.300047 -1.477285 47 1 0 7.227814 -0.154544 1.292072 48 1 0 5.298358 0.314809 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941213 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858873 7 N 5.852262 4.488357 6.283966 2.841158 1.350206 8 N 7.008603 4.511489 5.880365 4.799392 2.183562 9 N 9.328481 12.824444 15.686453 9.475173 11.222695 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785896 3.399347 5.780870 4.212633 1.338862 22 C 1.710311 5.996472 10.105911 5.029160 5.791535 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066796 5.110367 6.666149 25 C 6.972019 4.996955 6.157705 4.057076 2.083995 26 C 4.692372 8.702031 12.365270 6.453765 7.744209 27 C 4.963143 8.060654 11.000239 4.866821 6.836195 28 C 6.063410 9.975124 13.459813 7.382111 8.796681 29 C 6.277319 9.418901 12.211806 6.037376 8.005872 30 C 6.748412 10.301503 13.394093 7.206643 8.917418 31 C 8.171193 11.689850 14.646607 8.435510 10.172376 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236823 3.872039 7.397228 2.524694 2.072516 34 H 3.184694 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974420 6.910274 2.510474 5.181424 36 H 4.820697 3.960179 5.425541 3.092617 5.111943 37 H 3.909471 4.667606 7.042274 3.831247 5.900320 38 H 5.131436 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892259 40 H 6.938966 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648168 2.990831 5.848365 4.863904 2.123796 43 H 2.442501 6.799929 11.062956 6.058418 6.586835 44 H 7.925245 5.990233 6.566738 4.655621 3.121582 45 H 4.421344 8.664784 12.603419 6.928506 7.922041 46 H 4.892425 7.452351 10.082114 3.978365 6.234566 47 H 6.760322 10.823910 14.448648 8.405935 9.670280 48 H 7.097917 9.901306 12.328199 6.218976 8.363650 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927278 13.014626 0.000000 10 C 3.206182 2.955332 4.401940 10.344248 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578350 2.420361 3.594055 10.432457 1.543457 13 C 4.636146 3.281026 4.147212 11.760411 1.526419 14 C 2.980718 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245547 12.877113 2.557947 17 C 5.434150 3.598442 4.517658 12.113647 2.540580 18 C 1.375804 6.064859 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705574 14.159950 3.846170 20 C 6.768941 4.565541 4.953554 13.457547 3.829731 21 C 6.083414 2.197314 1.321092 12.484075 3.520770 22 C 2.309352 6.452587 7.902830 7.752256 4.739254 23 C 7.345176 5.140465 5.021249 14.397399 4.310279 24 C 2.448508 6.838684 8.751097 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077630 4.057655 26 C 3.734553 7.966543 9.785653 4.820137 6.773424 27 C 2.820570 6.749441 8.844521 4.820504 5.594715 28 C 4.865311 8.866004 10.773632 3.501919 7.877852 29 C 4.202024 7.786005 9.923314 3.501742 6.886300 30 C 5.056063 8.788666 10.840619 2.586256 7.930884 31 C 6.448529 9.942110 12.019671 1.159566 9.250672 32 H 3.318611 4.916887 5.905593 10.905061 2.132820 33 H 3.018095 2.715259 4.196050 9.465007 2.150613 34 H 3.977923 3.295398 3.911182 11.034244 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452003 6.765714 10.959804 2.750794 37 H 3.219157 6.383884 7.831069 10.051002 3.485419 38 H 3.790175 2.022802 4.123733 9.716941 1.926986 39 H 5.191715 3.547278 4.890944 11.394999 2.708223 40 H 7.568752 5.763576 5.187659 15.010991 4.704393 41 H 7.498583 5.172760 5.592536 13.845931 4.699424 42 H 6.386913 3.221634 2.148621 13.041242 3.915789 43 H 3.348711 7.281874 8.626982 7.722458 5.747009 44 H 7.239653 2.096558 2.144267 12.325502 4.891234 45 H 4.094919 8.303993 9.957223 5.620078 7.044819 46 H 2.438957 6.066007 8.218872 5.636973 4.839082 47 H 5.828521 9.780617 11.619424 3.483780 8.844221 48 H 4.828578 7.985734 10.188175 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473699 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544371 6.993957 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641926 8.275845 6.581946 4.716048 27 C 5.193732 5.855742 7.017960 5.293062 4.109124 28 C 7.334762 7.787341 9.377852 7.640415 5.960101 29 C 6.552105 7.126260 8.283901 6.557429 5.490832 30 C 7.512358 8.003368 9.385777 7.633686 6.287966 31 C 8.884060 9.332896 10.683613 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334656 6.773565 8.533615 6.910618 4.843366 46 H 4.539869 5.300280 6.186458 4.506420 3.702117 47 H 8.272126 8.666214 10.353243 8.623482 6.853537 48 H 7.012097 7.590864 8.540857 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410793 4.182198 6.836697 4.138300 4.804047 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083569 25 C 4.525767 4.135536 7.347486 5.119590 4.766149 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091986 7.500419 2.474437 9.379328 8.864637 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407852 8.663123 3.750576 10.676641 10.014336 30 C 10.429535 9.877761 4.258803 11.740454 11.245538 31 C 11.772416 11.092401 5.685472 13.067285 12.448005 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200757 4.651272 4.234474 5.202709 35 H 4.557749 3.782408 4.045058 5.572970 4.940526 36 H 3.381212 2.936679 5.318398 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353319 4.695447 7.065954 4.017540 5.210527 43 H 7.544093 8.250252 2.210294 8.889739 9.512437 44 H 5.393298 4.648487 8.085406 5.858485 5.160681 45 H 9.206248 9.448578 2.733140 10.574166 10.794225 46 H 7.338490 6.552908 2.660272 8.577195 7.901447 47 H 11.206772 11.074434 4.640910 12.568379 12.452181 48 H 9.750490 8.750929 4.615154 10.960850 10.063876 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761440 8.801051 0.000000 24 C 7.896511 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202265 8.122711 0.000000 26 C 8.912045 3.017855 11.033331 1.399103 9.211202 27 C 8.141778 3.764942 9.692274 1.398723 8.032261 28 C 9.995420 4.397585 12.129768 2.417553 10.092146 29 C 9.312788 4.943827 10.918467 2.418304 9.024396 30 C 10.181294 5.202190 12.082169 2.792497 10.010679 31 C 11.436584 6.605410 13.347093 4.219186 11.124025 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780997 6.088313 4.662180 3.880042 34 H 2.642331 4.406374 5.187465 5.937631 4.126722 35 H 6.316112 4.846487 5.701580 4.826161 6.494174 36 H 5.972455 5.788612 4.296659 6.344202 6.424801 37 H 6.863818 4.692741 5.909573 5.329490 7.510079 38 H 3.744416 5.590445 5.040293 5.599658 3.221452 39 H 4.668037 7.182964 3.362981 7.318976 4.213239 40 H 4.590019 8.502952 2.156412 9.959694 5.817718 41 H 5.635120 9.354001 2.137026 9.740811 5.273942 42 H 1.077115 6.822411 4.895918 8.238591 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441062 44 H 3.128030 8.504425 5.727308 8.732717 1.077061 45 H 9.000423 2.719283 11.276687 2.156618 9.517799 46 H 7.565600 4.027281 8.792252 2.139469 7.354148 47 H 10.826313 5.055450 13.115515 3.397027 10.980757 48 H 9.686677 5.882197 11.069715 3.398080 9.185951 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702896 5.016339 6.812735 6.247543 7.052034 34 H 6.926225 6.456399 8.163928 7.768402 8.540121 35 H 6.178334 4.575627 7.103827 5.757327 6.927432 36 H 7.654055 6.268877 8.694932 7.498397 8.630632 37 H 6.517170 5.458839 7.590535 6.699475 7.673552 38 H 6.893250 5.305117 7.759363 6.383494 7.540669 39 H 8.694851 6.926538 9.576439 7.997220 9.270035 40 H 11.122621 10.213101 12.353224 11.537710 12.547851 41 H 11.112817 9.388833 12.037331 10.458812 11.743699 42 H 9.189162 8.637857 10.351409 9.863947 10.662926 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824011 8.502830 10.603628 9.387303 10.406490 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370307 3.318742 0.000000 34 H 9.910118 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970876 2.478177 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544966 3.482256 3.454438 39 H 10.416546 4.278553 4.487976 4.651808 3.448764 40 H 13.901121 4.516159 6.118425 4.701613 6.455988 41 H 12.881679 5.766113 6.551621 6.204151 5.486880 42 H 11.964192 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596277 5.166263 5.904620 44 H 11.432587 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834513 5.858892 6.894060 6.664685 46 H 4.584586 5.546181 4.578772 5.999476 3.685711 47 H 2.667728 8.937565 7.673772 8.976752 8.131349 48 H 2.667347 8.015277 6.767159 8.330962 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061805 4.609110 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436652 6.201675 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337545 4.233910 43 H 6.830301 5.665761 6.565531 8.234422 9.341184 44 H 7.102126 8.264602 3.738329 4.569021 6.585343 45 H 7.989609 6.769746 7.381915 9.192474 11.158716 46 H 5.410877 4.803040 4.450080 5.924911 9.460815 47 H 9.690203 8.521555 8.767019 10.624911 13.251731 48 H 7.718291 7.075629 6.509064 7.981484 11.877607 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468206 4.156292 9.291951 0.000000 45 H 11.550360 9.158269 2.244299 10.207714 0.000000 46 H 8.378540 8.120861 4.776525 7.797354 4.282076 47 H 13.082081 11.137478 4.688806 11.499821 2.448288 48 H 10.402343 10.322850 6.323706 9.440857 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007760989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609599508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2430 945. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000614 -0.000003256 -0.000002058 2 9 0.000000445 -0.000003338 -0.000000744 3 9 0.000000266 0.000000035 -0.000000480 4 8 -0.000000229 0.000001333 0.000000620 5 7 -0.000000487 -0.000001673 0.000002892 6 7 0.000000200 0.000000135 -0.000001353 7 7 -0.000000910 0.000000018 0.000003772 8 7 -0.000000949 -0.000002171 0.000005173 9 7 -0.000000332 0.000004855 0.000000336 10 6 0.000000224 -0.000000265 0.000000005 11 6 0.000000522 -0.000000644 -0.000001818 12 6 -0.000000113 -0.000001933 0.000001367 13 6 0.000000240 -0.000000163 -0.000000050 14 6 0.000000620 0.000001022 -0.000003082 15 6 0.000000463 -0.000001035 -0.000001752 16 6 -0.000000043 -0.000001815 -0.000000392 17 6 -0.000000322 0.000001422 -0.000000162 18 6 0.000000367 -0.000000646 -0.000001414 19 6 0.000000190 -0.000001671 -0.000000855 20 6 -0.000000215 0.000001455 0.000000136 21 6 -0.000000824 -0.000002836 0.000003802 22 6 0.000000530 -0.000002500 -0.000001617 23 6 0.000000108 -0.000000049 -0.000000416 24 6 0.000000204 0.000000500 -0.000000998 25 6 -0.000000894 -0.000000738 0.000005109 26 6 0.000000217 -0.000000229 -0.000001013 27 6 0.000000000 0.000002357 -0.000000593 28 6 0.000000104 0.000000914 -0.000000791 29 6 -0.000000088 0.000003475 -0.000000151 30 6 -0.000000019 0.000002789 -0.000000394 31 6 -0.000000566 0.000003795 0.000000228 32 1 0.000000602 -0.000001808 -0.000002369 33 1 -0.000000253 -0.000001624 0.000001639 34 1 0.000000015 -0.000003178 0.000000819 35 1 0.000000409 0.000002198 -0.000002585 36 1 0.000000575 0.000001330 -0.000003197 37 1 0.000000900 0.000000736 -0.000004423 38 1 -0.000000537 0.000001454 0.000001924 39 1 -0.000000225 0.000002607 0.000000472 40 1 0.000000452 -0.000002904 -0.000001017 41 1 -0.000000200 0.000002760 0.000000271 42 1 -0.000000377 -0.000004204 0.000003088 43 1 0.000000613 -0.000003411 -0.000001668 44 1 -0.000001387 0.000000429 0.000006227 45 1 0.000000404 -0.000001630 -0.000001348 46 1 -0.000000083 0.000002881 -0.000000542 47 1 0.000000130 0.000000338 -0.000000705 48 1 -0.000000364 0.000004881 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 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 0.000000267 RMS 0.000000054 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 1.82D-11 DEPred=-1.76D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00092 0.00242 0.00328 0.00393 0.00630 Eigenvalues --- 0.00819 0.00995 0.01280 0.01455 0.01610 Eigenvalues --- 0.01717 0.01867 0.01943 0.02120 0.02123 Eigenvalues --- 0.02181 0.02188 0.02208 0.02228 0.02232 Eigenvalues --- 0.02239 0.02243 0.02257 0.02275 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02495 Eigenvalues --- 0.02538 0.02591 0.02768 0.03264 0.04022 Eigenvalues --- 0.04923 0.05045 0.05161 0.05333 0.05578 Eigenvalues --- 0.05671 0.05743 0.06023 0.06422 0.06519 Eigenvalues --- 0.07523 0.08233 0.08653 0.09348 0.12494 Eigenvalues --- 0.14757 0.15213 0.15562 0.15945 0.15985 Eigenvalues --- 0.15987 0.16002 0.16002 0.16008 0.16016 Eigenvalues --- 0.16026 0.16055 0.16075 0.16544 0.17147 Eigenvalues --- 0.17975 0.19641 0.20465 0.21855 0.22185 Eigenvalues --- 0.22552 0.22863 0.23122 0.23940 0.24079 Eigenvalues --- 0.24249 0.24478 0.24750 0.24979 0.25072 Eigenvalues --- 0.25267 0.25895 0.26562 0.26986 0.27837 Eigenvalues --- 0.28472 0.29459 0.29752 0.30168 0.31992 Eigenvalues --- 0.33002 0.33212 0.34204 0.34642 0.34977 Eigenvalues --- 0.35004 0.35050 0.35337 0.35374 0.35823 Eigenvalues --- 0.35933 0.35952 0.35983 0.36027 0.36063 Eigenvalues --- 0.36152 0.36326 0.36481 0.36530 0.36838 Eigenvalues --- 0.37609 0.41429 0.42054 0.42502 0.42994 Eigenvalues --- 0.43724 0.44973 0.45466 0.46286 0.46997 Eigenvalues --- 0.47194 0.47426 0.48012 0.48248 0.48382 Eigenvalues --- 0.48619 0.49752 0.50045 0.51823 0.52524 Eigenvalues --- 0.53554 0.53797 0.55958 0.57474 0.61326 Eigenvalues --- 0.65883 0.66696 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.76962570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29214 0.70786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 0.00000 2.64374 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 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-3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07020 0.00000 0.00000 -0.00000 0.00000 -3.07019 D90 0.07110 0.00000 0.00000 -0.00000 0.00000 0.07110 D91 0.07338 0.00000 0.00000 -0.00000 0.00000 0.07338 D92 -3.06851 0.00000 0.00000 -0.00000 0.00000 -3.06851 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 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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 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.792376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564381 2.599746 2 9 0 -3.557550 -0.955304 1.729928 3 9 0 -6.923244 -0.957190 -1.512701 4 8 0 -0.782804 0.323096 -1.210246 5 7 0 -2.190549 1.985937 0.815599 6 7 0 1.565210 -1.041313 0.233667 7 7 0 -1.982723 2.729266 -0.292249 8 7 0 -3.806387 3.454607 0.811077 9 7 0 8.667097 0.760896 -1.745550 10 6 0 -1.503991 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272744 12 6 0 -1.380969 0.814010 1.059725 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774515 -2.470676 -0.935649 15 6 0 0.493457 -1.360924 0.887021 16 6 0 -3.929609 -0.773156 0.442979 17 6 0 -3.407210 -0.213266 -1.795954 18 6 0 2.658375 -0.932556 1.061917 19 6 0 -5.260545 -0.969099 0.133826 20 6 0 -4.733947 -0.399378 -2.159469 21 6 0 -3.286351 2.421593 1.449613 22 6 0 2.399050 -1.179726 2.382773 23 6 0 -5.637135 -0.774502 -1.182897 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976778 3.597028 -0.247069 26 6 0 5.120957 -0.528548 1.253774 27 6 0 4.037080 -0.265644 -0.881594 28 6 0 6.333034 -0.185169 0.687667 29 6 0 5.244458 0.078356 -1.459402 30 6 0 6.401142 0.120772 -0.675780 31 6 0 7.651169 0.474083 -1.265733 32 1 0 -1.516321 -1.984650 1.025796 33 1 0 -0.338649 1.115814 1.145259 34 1 0 -1.705259 0.377017 1.998949 35 1 0 -0.101529 -2.047647 -1.677060 36 1 0 -1.756195 -2.607065 -1.386134 37 1 0 -0.393825 -3.444343 -0.632715 38 1 0 -1.026852 1.259204 -1.300690 39 1 0 -2.679465 0.074656 -2.539643 40 1 0 -5.971752 -1.258830 0.891608 41 1 0 -5.066911 -0.258246 -3.176689 42 1 0 -3.653775 1.967937 2.354805 43 1 0 3.073763 -1.158464 3.221042 44 1 0 -3.098794 4.356366 -1.001110 45 1 0 5.085989 -0.768506 2.306841 46 1 0 3.137367 -0.300037 -1.477282 47 1 0 7.227814 -0.154550 1.292071 48 1 0 5.298354 0.314823 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941215 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666645 3.075657 4.858870 7 N 5.852265 4.488355 6.283964 2.841158 1.350206 8 N 7.008605 4.511488 5.880365 4.799392 2.183562 9 N 9.328481 12.824441 15.686452 9.475170 11.222686 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384912 3.809208 12 C 3.543382 2.883946 6.361708 2.398242 1.445141 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140886 6.358499 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251758 9.921526 4.310580 5.664833 19 C 6.520935 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785898 3.399346 5.780871 4.212634 1.338862 22 C 1.710311 5.996471 10.105910 5.029161 5.791535 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626102 11.066796 5.110366 6.666145 25 C 6.972022 4.996953 6.157704 4.057076 2.083995 26 C 4.692372 8.702030 12.365270 6.453765 7.744208 27 C 4.963142 8.060651 11.000238 4.866817 6.836187 28 C 6.063410 9.975123 13.459812 7.382111 8.796678 29 C 6.277319 9.418897 12.211805 6.037372 8.005862 30 C 6.748412 10.301501 13.394092 7.206640 8.917411 31 C 8.171193 11.689847 14.646606 8.435507 10.172368 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910276 2.510474 5.181424 36 H 4.820696 3.960182 5.425542 3.092615 5.111943 37 H 3.909469 4.667607 7.042275 3.831247 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892259 40 H 6.938966 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648168 2.990831 5.848367 4.863904 2.123796 43 H 2.442501 6.799927 11.062956 6.058419 6.586835 44 H 7.925247 5.990231 6.566736 4.655622 3.121582 45 H 4.421344 8.664784 12.603419 6.928508 7.922042 46 H 4.892424 7.452347 10.082113 3.978359 6.234554 47 H 6.760322 10.823909 14.448648 8.405935 9.670278 48 H 7.097916 9.901302 12.328197 6.218970 8.363637 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927270 13.014615 0.000000 10 C 3.206181 2.955332 4.401940 10.344245 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432450 1.543457 13 C 4.636146 3.281025 4.147213 11.760408 1.526419 14 C 2.980719 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074050 4.245546 12.877110 2.557947 17 C 5.434150 3.598442 4.517660 12.113646 2.540580 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826867 4.960197 4.705573 14.159948 3.846170 20 C 6.768941 4.565540 4.953556 13.457546 3.829731 21 C 6.083410 2.197314 1.321092 12.484065 3.520771 22 C 2.309352 6.452588 7.902830 7.752256 4.739255 23 C 7.345176 5.140464 5.021249 14.397398 4.310279 24 C 2.448508 6.838681 8.751092 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077620 4.057655 26 C 3.734553 7.966543 9.785651 4.820137 6.773423 27 C 2.820570 6.749432 8.844511 4.820504 5.594712 28 C 4.865311 8.866002 10.773628 3.501919 7.877851 29 C 4.202024 7.785995 9.923303 3.501742 6.886296 30 C 5.056063 8.788659 10.840611 2.586256 7.930882 31 C 6.448529 9.942103 12.019661 1.159566 9.250669 32 H 3.318612 4.916887 5.905593 10.905062 2.132820 33 H 3.018092 2.715260 4.196050 9.464999 2.150613 34 H 3.977920 3.295398 3.911182 11.034237 2.194112 35 H 2.727930 5.317471 7.084604 9.207682 2.809729 36 H 4.013360 5.452002 6.765715 10.959806 2.750794 37 H 3.219159 6.383883 7.831069 10.051007 3.485419 38 H 3.790173 2.022801 4.123733 9.716936 1.926986 39 H 5.191715 3.547278 4.890946 11.394998 2.708223 40 H 7.568752 5.763574 5.187657 15.010989 4.704393 41 H 7.498583 5.172759 5.592538 13.845930 4.699424 42 H 6.386910 3.221634 2.148621 13.041232 3.915790 43 H 3.348711 7.281875 8.626982 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325493 4.891234 45 H 4.094918 8.303996 9.957225 5.620078 7.044819 46 H 2.438957 6.065995 8.218859 5.636973 4.839076 47 H 5.828521 9.780617 11.619422 3.483780 8.844221 48 H 4.828578 7.985720 10.188160 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376884 22 C 3.901945 4.473699 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544368 6.993956 5.289877 3.574060 25 C 5.581896 3.464031 3.998313 6.491621 6.157108 26 C 6.148110 6.641924 8.275844 6.581946 4.716048 27 C 5.193732 5.855735 7.017957 5.293065 4.109124 28 C 7.334762 7.787338 9.377851 7.640415 5.960101 29 C 6.552105 7.126252 8.283898 6.557432 5.490832 30 C 7.512358 8.003362 9.385775 7.633687 6.287966 31 C 8.884060 9.332890 10.683611 8.931557 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334656 6.773566 8.533616 6.910617 4.843366 46 H 4.539868 5.300270 6.186454 4.506424 3.702117 47 H 8.272126 8.666213 10.353243 8.623482 6.853537 48 H 7.012097 7.590855 8.540853 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182200 6.836694 4.138300 4.804048 22 C 6.631745 7.218620 1.368577 7.985707 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715276 1.466499 9.231356 9.083569 25 C 4.525766 4.135536 7.347484 5.119588 4.766149 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091984 7.500417 2.474437 9.379326 8.864636 28 C 10.282385 10.051941 3.768524 11.633243 11.429354 29 C 9.407850 8.663121 3.750576 10.676639 10.014335 30 C 10.429533 9.877760 4.258803 11.740452 11.245537 31 C 11.772414 11.092400 5.685472 13.067283 12.448004 32 H 2.762491 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704005 34 H 2.948165 4.200757 4.651269 4.234474 5.202709 35 H 4.557751 3.782409 4.045058 5.572972 4.940528 36 H 3.381214 2.936678 5.318398 4.156162 3.786679 37 H 4.560059 4.568751 4.300787 5.513564 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353320 4.695449 7.065950 4.017541 5.210530 43 H 7.544092 8.250253 2.210294 8.889738 9.512437 44 H 5.393296 4.648487 8.085405 5.858483 5.160680 45 H 9.206248 9.448579 2.733140 10.574166 10.794226 46 H 7.338487 6.552905 2.660272 8.577192 7.901445 47 H 11.206772 11.074434 4.640910 12.568378 12.452181 48 H 9.750487 8.750926 4.615154 10.960847 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896506 2.531827 9.738162 0.000000 25 C 2.087154 7.657218 5.202264 8.122707 0.000000 26 C 8.912043 3.017855 11.033331 1.399103 9.211201 27 C 8.141769 3.764941 9.692273 1.398723 8.032252 28 C 9.995416 4.397585 12.129768 2.417553 10.092143 29 C 9.312778 4.943827 10.918465 2.418304 9.024386 30 C 10.181286 5.202190 12.082168 2.792497 10.010671 31 C 11.436575 6.605410 13.347092 4.219186 11.124016 32 H 4.767347 4.221306 4.829482 5.677521 5.908320 33 H 3.238307 3.780998 6.088313 4.662175 3.880042 34 H 2.642331 4.406373 5.187465 5.937627 4.126722 35 H 6.316113 4.846487 5.701581 4.826162 6.494174 36 H 5.972456 5.788612 4.296660 6.344203 6.424801 37 H 6.863818 4.692740 5.909573 5.329493 7.510079 38 H 3.744416 5.590446 5.040292 5.599656 3.221452 39 H 4.668039 7.182964 3.362981 7.318976 4.213241 40 H 4.590018 8.502951 2.156412 9.959693 5.817716 41 H 5.635122 9.354001 2.137026 9.740811 5.273942 42 H 1.077115 6.822409 4.895919 8.238586 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441064 44 H 3.128030 8.504427 5.727306 8.732714 1.077061 45 H 9.000424 2.719284 11.276688 2.156618 9.517802 46 H 7.565588 4.027281 8.792250 2.139469 7.354135 47 H 10.826310 5.055450 13.115515 3.397027 10.980756 48 H 9.686664 5.882197 11.069713 3.398080 9.185937 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702894 5.016330 6.812731 6.247533 7.052027 34 H 6.926222 6.456392 8.163925 7.768395 8.540115 35 H 6.178334 4.575629 7.103827 5.757329 6.927433 36 H 7.654055 6.268879 8.694932 7.498399 8.630633 37 H 6.517171 5.458845 7.590537 6.699482 7.673556 38 H 6.893250 5.305111 7.759362 6.383488 7.540665 39 H 8.694852 6.926536 9.576439 7.997218 9.270034 40 H 11.122620 10.213099 12.353223 11.537707 12.547849 41 H 11.112818 9.388832 12.037331 10.458810 11.743698 42 H 9.189158 8.637848 10.351404 9.863937 10.662918 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824011 8.502820 10.603626 9.387292 10.406482 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370299 3.318743 0.000000 34 H 9.910112 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970881 2.478177 4.894821 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482256 3.454438 39 H 10.416544 4.278552 4.487976 4.651808 3.448765 40 H 13.901119 4.516159 6.118425 4.701613 6.455991 41 H 12.881678 5.766112 6.551621 6.204151 5.486881 42 H 11.964183 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596278 5.166262 5.904619 44 H 11.432579 6.842591 4.767230 5.174700 7.102950 45 H 4.570280 6.834513 5.858893 6.894060 6.664683 46 H 4.584586 5.546181 4.578760 5.999467 3.685715 47 H 2.667728 8.937565 7.673770 8.976750 8.131348 48 H 2.667347 8.015277 6.767147 8.330953 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977627 6.181691 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337547 4.233910 43 H 6.830301 5.665761 6.565533 8.234423 9.341183 44 H 7.102125 8.264602 3.738329 4.569022 6.585340 45 H 7.989608 6.769745 7.381917 9.192475 11.158716 46 H 5.410881 4.803048 4.450071 5.924908 9.460813 47 H 9.690203 8.521556 8.767019 10.624912 13.251731 48 H 7.718295 7.075637 6.509055 7.981481 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468206 4.156292 9.291953 0.000000 45 H 11.550361 9.158269 2.244300 10.207718 0.000000 46 H 8.378538 8.120850 4.776525 7.797341 4.282076 47 H 13.082081 11.137475 4.688807 11.499821 2.448288 48 H 10.402341 10.322838 6.323706 9.440842 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009274764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611113270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1330 229. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003254 -0.000002010 2 9 0.000000399 -0.000003339 -0.000000839 3 9 0.000000097 0.000000007 -0.000000534 4 8 -0.000000230 0.000001383 0.000000648 5 7 -0.000000515 -0.000001740 0.000002978 6 7 0.000000312 0.000000129 -0.000001385 7 7 -0.000000864 -0.000000187 0.000004000 8 7 -0.000000989 -0.000002179 0.000005085 9 7 -0.000000463 0.000004797 0.000000400 10 6 -0.000000003 -0.000000283 0.000000017 11 6 0.000000434 -0.000000628 -0.000001849 12 6 -0.000000167 -0.000001810 0.000001336 13 6 0.000000012 -0.000000227 -0.000000126 14 6 0.000000594 0.000001013 -0.000003088 15 6 0.000000439 -0.000001037 -0.000001729 16 6 0.000000261 -0.000001724 -0.000000578 17 6 -0.000000112 0.000001406 0.000000181 18 6 0.000000348 -0.000000652 -0.000001347 19 6 0.000000285 -0.000001706 -0.000000673 20 6 -0.000000091 0.000001511 0.000000016 21 6 -0.000000562 -0.000002891 0.000003614 22 6 0.000000532 -0.000002476 -0.000001671 23 6 0.000000076 -0.000000061 -0.000000394 24 6 0.000000178 0.000000493 -0.000000978 25 6 -0.000001061 -0.000000535 0.000005160 26 6 0.000000192 -0.000000197 -0.000001031 27 6 -0.000000055 0.000002318 -0.000000552 28 6 0.000000063 0.000000875 -0.000000538 29 6 -0.000000307 0.000003435 -0.000000301 30 6 -0.000000200 0.000002717 -0.000000245 31 6 -0.000000006 0.000003967 -0.000000047 32 1 0.000000641 -0.000001806 -0.000002383 33 1 -0.000000250 -0.000001625 0.000001655 34 1 0.000000039 -0.000003157 0.000000778 35 1 0.000000415 0.000002200 -0.000002591 36 1 0.000000605 0.000001334 -0.000003183 37 1 0.000000911 0.000000721 -0.000004424 38 1 -0.000000505 0.000001428 0.000001895 39 1 -0.000000280 0.000002605 0.000000478 40 1 0.000000411 -0.000002922 -0.000001008 41 1 -0.000000240 0.000002766 0.000000232 42 1 -0.000000387 -0.000004199 0.000003077 43 1 0.000000588 -0.000003411 -0.000001691 44 1 -0.000001381 0.000000441 0.000006214 45 1 0.000000408 -0.000001603 -0.000001354 46 1 -0.000000057 0.000002866 -0.000000549 47 1 0.000000155 0.000000366 -0.000000718 48 1 -0.000000327 0.000004871 0.000000052 ------------------------------------------------------------------- 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 0.000000241 RMS 0.000000024 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -2.96D-11 DEPred=-3.79D-12 R= 7.79D+00 Trust test= 7.79D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00217 0.00330 0.00346 0.00621 Eigenvalues --- 0.00825 0.00995 0.01292 0.01446 0.01609 Eigenvalues --- 0.01723 0.01867 0.01939 0.02119 0.02123 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02233 Eigenvalues --- 0.02238 0.02244 0.02257 0.02274 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02498 Eigenvalues --- 0.02539 0.02593 0.02773 0.03267 0.04043 Eigenvalues --- 0.04931 0.05086 0.05168 0.05353 0.05590 Eigenvalues --- 0.05673 0.05745 0.06020 0.06440 0.06540 Eigenvalues --- 0.07546 0.08252 0.08622 0.09368 0.12516 Eigenvalues --- 0.14843 0.15203 0.15563 0.15939 0.15985 Eigenvalues --- 0.15992 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16026 0.16055 0.16081 0.16522 0.17154 Eigenvalues --- 0.18035 0.19657 0.20637 0.21897 0.22190 Eigenvalues --- 0.22658 0.22881 0.23108 0.23977 0.24048 Eigenvalues --- 0.24243 0.24527 0.24751 0.24984 0.25074 Eigenvalues --- 0.25262 0.25885 0.26569 0.27076 0.27943 Eigenvalues --- 0.28523 0.29457 0.29774 0.30407 0.32190 Eigenvalues --- 0.33084 0.33213 0.34242 0.34640 0.34975 Eigenvalues --- 0.35007 0.35050 0.35350 0.35379 0.35818 Eigenvalues --- 0.35935 0.35954 0.35989 0.36027 0.36066 Eigenvalues --- 0.36155 0.36331 0.36482 0.36532 0.36830 Eigenvalues --- 0.37641 0.41272 0.42112 0.42458 0.43001 Eigenvalues --- 0.43719 0.45004 0.45670 0.46388 0.46982 Eigenvalues --- 0.47154 0.47433 0.47967 0.48216 0.48374 Eigenvalues --- 0.48620 0.49668 0.50086 0.51830 0.52602 Eigenvalues --- 0.53559 0.53791 0.55917 0.57476 0.61500 Eigenvalues --- 0.65886 0.66737 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.57665114D-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: 0.75037 0.24963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.759257D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564373 2.599748 2 9 0 -3.557552 -0.955308 1.729926 3 9 0 -6.923242 -0.957194 -1.512706 4 8 0 -0.782804 0.323101 -1.210243 5 7 0 -2.190554 1.985937 0.815602 6 7 0 1.565211 -1.041312 0.233667 7 7 0 -1.982726 2.729268 -0.292244 8 7 0 -3.806394 3.454605 0.811078 9 7 0 8.667100 0.760885 -1.745554 10 6 0 -1.503991 -0.181537 -0.113307 11 6 0 -0.863007 -1.542943 0.272745 12 6 0 -1.380973 0.814011 1.059728 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774513 -2.470673 -0.935648 15 6 0 0.493458 -1.360920 0.887022 16 6 0 -3.929610 -0.773158 0.442977 17 6 0 -3.407209 -0.213263 -1.795955 18 6 0 2.658376 -0.932553 1.061918 19 6 0 -5.260544 -0.969103 0.133823 20 6 0 -4.733945 -0.399377 -2.159471 21 6 0 -3.286358 2.421590 1.449614 22 6 0 2.399051 -1.179719 2.382774 23 6 0 -5.637133 -0.774505 -1.182901 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976783 3.597029 -0.247066 26 6 0 5.120959 -0.528548 1.253773 27 6 0 4.037081 -0.265646 -0.881596 28 6 0 6.333036 -0.185172 0.687665 29 6 0 5.244460 0.078351 -1.459404 30 6 0 6.401144 0.120766 -0.675783 31 6 0 7.651172 0.474074 -1.265737 32 1 0 -1.516319 -1.984648 1.025798 33 1 0 -0.338653 1.115816 1.145264 34 1 0 -1.705263 0.377017 1.998951 35 1 0 -0.101528 -2.047643 -1.677059 36 1 0 -1.756193 -2.607063 -1.386132 37 1 0 -0.393821 -3.444340 -0.632714 38 1 0 -1.026853 1.259208 -1.300686 39 1 0 -2.679463 0.074661 -2.539642 40 1 0 -5.971752 -1.258837 0.891603 41 1 0 -5.066908 -0.258244 -3.176691 42 1 0 -3.653783 1.967933 2.354804 43 1 0 3.073765 -1.158456 3.221043 44 1 0 -3.098798 4.356368 -1.001106 45 1 0 5.085990 -0.768504 2.306840 46 1 0 3.137368 -0.300039 -1.477283 47 1 0 7.227817 -0.154554 1.292069 48 1 0 5.298356 0.314816 -2.512186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941213 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075657 4.858874 7 N 5.852262 4.488357 6.283966 2.841158 1.350206 8 N 7.008604 4.511490 5.880365 4.799391 2.183562 9 N 9.328481 12.824445 15.686452 9.475172 11.222696 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384912 3.809209 12 C 3.543379 2.883947 6.361708 2.398242 1.445141 13 C 4.970096 2.361554 4.124101 2.411435 2.822541 14 C 3.954063 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290743 16 C 5.210176 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310579 5.664837 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127291 4.583626 21 C 5.785897 3.399348 5.780869 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029159 5.791536 23 C 7.462317 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066796 5.110366 6.666151 25 C 6.972019 4.996955 6.157704 4.057075 2.083995 26 C 4.692372 8.702033 12.365270 6.453765 7.744214 27 C 4.963142 8.060653 11.000238 4.866819 6.836194 28 C 6.063410 9.975126 13.459813 7.382111 8.796685 29 C 6.277319 9.418901 12.211804 6.037374 8.005871 30 C 6.748412 10.301505 13.394092 7.206642 8.917419 31 C 8.171194 11.689851 14.646606 8.435509 10.172378 32 H 2.788439 2.392064 6.060898 3.296001 4.032905 33 H 3.236823 3.872040 7.397228 2.524694 2.072516 34 H 3.184694 2.297485 6.429553 3.339576 2.055346 35 H 4.386820 4.974419 6.910273 2.510474 5.181424 36 H 4.820697 3.960178 5.425540 3.092617 5.111942 37 H 3.909471 4.667605 7.042274 3.831247 5.900320 38 H 5.131435 4.526934 6.302761 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938967 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648168 2.990831 5.848364 4.863904 2.123796 43 H 2.442501 6.799930 11.062957 6.058417 6.586836 44 H 7.925244 5.990233 6.566737 4.655621 3.121582 45 H 4.421344 8.664787 12.603420 6.928507 7.922047 46 H 4.892424 7.452350 10.082112 3.978361 6.234562 47 H 6.760322 10.823913 14.448649 8.405936 9.670286 48 H 7.097917 9.901305 12.328196 6.218973 8.363647 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927279 13.014628 0.000000 10 C 3.206182 2.955332 4.401940 10.344249 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578351 2.420361 3.594055 10.432458 1.543457 13 C 4.636146 3.281026 4.147212 11.760410 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245546 12.877113 2.557947 17 C 5.434150 3.598442 4.517657 12.113646 2.540580 18 C 1.375804 6.064859 7.816862 6.845027 4.389815 19 C 6.826867 4.960199 4.705574 14.159950 3.846170 20 C 6.768941 4.565540 4.953553 13.457546 3.829731 21 C 6.083415 2.197314 1.321092 12.484077 3.520770 22 C 2.309352 6.452587 7.902831 7.752256 4.739254 23 C 7.345176 5.140465 5.021248 14.397398 4.310279 24 C 2.448508 6.838685 8.751098 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077632 4.057655 26 C 3.734553 7.966547 9.785658 4.820137 6.773425 27 C 2.820570 6.749439 8.844519 4.820504 5.594714 28 C 4.865310 8.866008 10.773637 3.501919 7.877853 29 C 4.202024 7.786003 9.923313 3.501742 6.886299 30 C 5.056063 8.788667 10.840621 2.586256 7.930884 31 C 6.448529 9.942112 12.019673 1.159566 9.250672 32 H 3.318611 4.916887 5.905593 10.905061 2.132820 33 H 3.018097 2.715259 4.196050 9.465009 2.150614 34 H 3.977925 3.295398 3.911182 11.034246 2.194112 35 H 2.727929 5.317471 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765713 10.959804 2.750794 37 H 3.219156 6.383884 7.831068 10.051001 3.485419 38 H 3.790175 2.022801 4.123732 9.716941 1.926986 39 H 5.191714 3.547277 4.890943 11.394998 2.708223 40 H 7.568752 5.763576 5.187659 15.010992 4.704393 41 H 7.498583 5.172759 5.592535 13.845929 4.699424 42 H 6.386915 3.221634 2.148621 13.041245 3.915789 43 H 3.348711 7.281874 8.626983 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325504 4.891234 45 H 4.094918 8.303999 9.957231 5.620078 7.044821 46 H 2.438957 6.066002 8.218867 5.636973 4.839079 47 H 5.828521 9.780622 11.619431 3.483780 8.844223 48 H 4.828578 7.985730 10.188171 3.483552 7.230001 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838853 4.483990 17 C 3.538436 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633045 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473700 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919847 5.544373 6.993957 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641929 8.275846 6.581945 4.716048 27 C 5.193732 5.855741 7.017959 5.293062 4.109124 28 C 7.334762 7.787344 9.377853 7.640413 5.960101 29 C 6.552105 7.126260 8.283900 6.557429 5.490832 30 C 7.512358 8.003370 9.385777 7.633685 6.287966 31 C 8.884060 9.332898 10.683613 8.931555 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517171 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039863 3.415770 5.640805 6.466018 41 H 5.587651 5.716913 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334656 6.773570 8.533617 6.910616 4.843366 46 H 4.539868 5.300277 6.186455 4.506422 3.702117 47 H 8.272126 8.666219 10.353244 8.623480 6.853537 48 H 7.012097 7.590863 8.540855 6.864704 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182197 6.836698 4.138299 4.804046 22 C 6.631746 7.218619 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083568 25 C 4.525767 4.135535 7.347487 5.119590 4.766148 26 C 9.090105 9.062553 2.502867 10.451027 10.430055 27 C 8.091985 7.500417 2.474437 9.379327 8.864635 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407852 8.663121 3.750576 10.676640 10.014334 30 C 10.429535 9.877760 4.258803 11.740454 11.245537 31 C 11.772417 11.092400 5.685472 13.067285 12.448004 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631109 5.440120 5.704005 34 H 2.948164 4.200757 4.651274 4.234473 5.202708 35 H 4.557749 3.782407 4.045057 5.572969 4.940525 36 H 3.381211 2.936679 5.318397 4.156158 3.786679 37 H 4.560057 4.568751 4.300785 5.513562 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353319 4.695446 7.065956 4.017539 5.210526 43 H 7.544094 8.250252 2.210294 8.889740 9.512437 44 H 5.393298 4.648487 8.085407 5.858485 5.160680 45 H 9.206250 9.448579 2.733140 10.574168 10.794226 46 H 7.338488 6.552905 2.660272 8.577193 7.901444 47 H 11.206774 11.074434 4.640910 12.568380 12.452181 48 H 9.750489 8.750926 4.615154 10.960848 10.063873 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761439 8.801051 0.000000 24 C 7.896513 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202264 8.122712 0.000000 26 C 8.912050 3.017855 11.033332 1.399103 9.211206 27 C 8.141777 3.764941 9.692273 1.398723 8.032259 28 C 9.995425 4.397585 12.129769 2.417553 10.092150 29 C 9.312787 4.943827 10.918465 2.418304 9.024395 30 C 10.181296 5.202190 12.082169 2.792497 10.010680 31 C 11.436586 6.605410 13.347092 4.219186 11.124027 32 H 4.767347 4.221306 4.829483 5.677520 5.908320 33 H 3.238307 3.780998 6.088313 4.662182 3.880042 34 H 2.642331 4.406376 5.187464 5.937633 4.126722 35 H 6.316112 4.846487 5.701578 4.826161 6.494174 36 H 5.972455 5.788612 4.296658 6.344202 6.424801 37 H 6.863818 4.692740 5.909572 5.329489 7.510079 38 H 3.744415 5.590444 5.040293 5.599658 3.221452 39 H 4.668036 7.182963 3.362981 7.318975 4.213239 40 H 4.590018 8.502953 2.156412 9.959695 5.817718 41 H 5.635119 9.354000 2.137026 9.740810 5.273941 42 H 1.077115 6.822412 4.895917 8.238594 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441063 44 H 3.128030 8.504426 5.727307 8.732718 1.077061 45 H 9.000430 2.719284 11.276689 2.156618 9.517806 46 H 7.565596 4.027281 8.792249 2.139469 7.354142 47 H 10.826320 5.055450 13.115516 3.397027 10.980763 48 H 9.686675 5.882197 11.069713 3.398080 9.185947 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016339 6.812739 6.247543 7.052036 34 H 6.926229 6.456399 8.163932 7.768403 8.540124 35 H 6.178333 4.575628 7.103826 5.757327 6.927431 36 H 7.654054 6.268877 8.694931 7.498397 8.630632 37 H 6.517167 5.458840 7.590533 6.699476 7.673551 38 H 6.893251 5.305115 7.759364 6.383492 7.540669 39 H 8.694851 6.926536 9.576438 7.997217 9.270034 40 H 11.122622 10.213100 12.353225 11.537709 12.547851 41 H 11.112817 9.388831 12.037330 10.458809 11.743697 42 H 9.189167 8.637856 10.351414 9.863947 10.662929 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824015 8.502827 10.603633 9.387301 10.406491 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370309 3.318742 0.000000 34 H 9.910121 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512883 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544966 3.482256 3.454438 39 H 10.416544 4.278553 4.487976 4.651807 3.448764 40 H 13.901121 4.516159 6.118425 4.701613 6.455987 41 H 12.881677 5.766113 6.551621 6.204151 5.486879 42 H 11.964195 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596278 5.166265 5.904620 44 H 11.432589 6.842592 4.767229 5.174700 7.102949 45 H 4.570281 6.834513 5.858898 6.894066 6.664683 46 H 4.584586 5.546181 4.578769 5.999474 3.685713 47 H 2.667728 8.937564 7.673777 8.976757 8.131347 48 H 2.667348 8.015277 6.767158 8.330961 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977623 6.181689 5.966466 4.938707 0.000000 41 H 4.436652 6.201675 4.705752 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337545 4.233909 43 H 6.830301 5.665762 6.565530 8.234421 9.341185 44 H 7.102126 8.264602 3.738329 4.569020 6.585343 45 H 7.989607 6.769742 7.381918 9.192474 11.158718 46 H 5.410879 4.803043 4.450075 5.924908 9.460813 47 H 9.690201 8.521552 8.767021 10.624911 13.251733 48 H 7.718292 7.075631 6.509061 7.981480 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468205 4.156292 9.291951 0.000000 45 H 11.550360 9.158277 2.244300 10.207721 0.000000 46 H 8.378537 8.120857 4.776525 7.797347 4.282076 47 H 13.082080 11.137485 4.688807 11.499827 2.448288 48 H 10.402339 10.322848 6.323706 9.440852 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007487526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609326038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3221 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2394 756. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000674 -0.000003263 -0.000002015 2 9 0.000000384 -0.000003329 -0.000000856 3 9 0.000000055 0.000000006 -0.000000538 4 8 -0.000000229 0.000001390 0.000000645 5 7 -0.000000535 -0.000001766 0.000003015 6 7 0.000000327 0.000000151 -0.000001425 7 7 -0.000000829 -0.000000286 0.000004003 8 7 -0.000000939 -0.000002193 0.000005049 9 7 -0.000000400 0.000004825 0.000000370 10 6 -0.000000060 -0.000000304 0.000000027 11 6 0.000000398 -0.000000589 -0.000001860 12 6 -0.000000198 -0.000001772 0.000001331 13 6 -0.000000056 -0.000000236 -0.000000156 14 6 0.000000597 0.000001010 -0.000003097 15 6 0.000000437 -0.000001062 -0.000001705 16 6 0.000000344 -0.000001697 -0.000000620 17 6 -0.000000044 0.000001387 0.000000286 18 6 0.000000300 -0.000000667 -0.000001317 19 6 0.000000313 -0.000001706 -0.000000611 20 6 -0.000000055 0.000001522 -0.000000024 21 6 -0.000000504 -0.000002878 0.000003588 22 6 0.000000525 -0.000002492 -0.000001652 23 6 0.000000059 -0.000000061 -0.000000403 24 6 0.000000176 0.000000493 -0.000000984 25 6 -0.000001177 -0.000000451 0.000005214 26 6 0.000000285 -0.000000192 -0.000001033 27 6 -0.000000025 0.000002339 -0.000000612 28 6 0.000000093 0.000000914 -0.000000717 29 6 -0.000000150 0.000003455 -0.000000218 30 6 -0.000000117 0.000002740 -0.000000255 31 6 -0.000000326 0.000003873 0.000000103 32 1 0.000000650 -0.000001808 -0.000002379 33 1 -0.000000247 -0.000001629 0.000001654 34 1 0.000000054 -0.000003153 0.000000763 35 1 0.000000416 0.000002198 -0.000002589 36 1 0.000000615 0.000001337 -0.000003177 37 1 0.000000914 0.000000717 -0.000004421 38 1 -0.000000495 0.000001422 0.000001888 39 1 -0.000000296 0.000002595 0.000000471 40 1 0.000000395 -0.000002918 -0.000001009 41 1 -0.000000252 0.000002763 0.000000222 42 1 -0.000000381 -0.000004191 0.000003076 43 1 0.000000588 -0.000003409 -0.000001695 44 1 -0.000001371 0.000000433 0.000006204 45 1 0.000000396 -0.000001615 -0.000001341 46 1 -0.000000079 0.000002867 -0.000000549 47 1 0.000000115 0.000000357 -0.000000729 48 1 -0.000000346 0.000004872 0.000000081 ------------------------------------------------------------------- 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 0.000000119 RMS 0.000000021 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= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00094 0.00236 0.00338 0.00358 0.00629 Eigenvalues --- 0.00821 0.00994 0.01280 0.01447 0.01610 Eigenvalues --- 0.01717 0.01867 0.01943 0.02120 0.02123 Eigenvalues --- 0.02181 0.02189 0.02208 0.02228 0.02232 Eigenvalues --- 0.02239 0.02244 0.02257 0.02273 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02496 Eigenvalues --- 0.02538 0.02594 0.02772 0.03268 0.04023 Eigenvalues --- 0.04926 0.05078 0.05166 0.05351 0.05589 Eigenvalues --- 0.05671 0.05744 0.06023 0.06415 0.06525 Eigenvalues --- 0.07548 0.08248 0.08648 0.09353 0.12503 Eigenvalues --- 0.14788 0.15205 0.15566 0.15943 0.15984 Eigenvalues --- 0.15989 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16026 0.16056 0.16077 0.16516 0.17150 Eigenvalues --- 0.17993 0.19685 0.20476 0.21861 0.22187 Eigenvalues --- 0.22582 0.22866 0.23111 0.23948 0.24054 Eigenvalues --- 0.24269 0.24500 0.24753 0.24985 0.25072 Eigenvalues --- 0.25267 0.25890 0.26592 0.27003 0.27865 Eigenvalues --- 0.28503 0.29461 0.29788 0.30238 0.32033 Eigenvalues --- 0.33086 0.33210 0.34220 0.34644 0.34975 Eigenvalues --- 0.35008 0.35053 0.35342 0.35388 0.35830 Eigenvalues --- 0.35934 0.35950 0.35985 0.36028 0.36067 Eigenvalues --- 0.36160 0.36332 0.36485 0.36533 0.36833 Eigenvalues --- 0.37673 0.41278 0.42122 0.42496 0.43002 Eigenvalues --- 0.43724 0.45006 0.45532 0.46329 0.46966 Eigenvalues --- 0.47170 0.47434 0.47988 0.48205 0.48373 Eigenvalues --- 0.48645 0.49744 0.50072 0.51786 0.52536 Eigenvalues --- 0.53576 0.53794 0.55873 0.57439 0.61380 Eigenvalues --- 0.65876 0.66630 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.30639660D-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= 9.36255991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 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0.00000 0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000016 0.000004 NO Predicted change in Energy=-1.538124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564393 2.599745 2 9 0 -3.557548 -0.955294 1.729931 3 9 0 -6.923248 -0.957186 -1.512692 4 8 0 -0.782804 0.323087 -1.210252 5 7 0 -2.190541 1.985938 0.815591 6 7 0 1.565208 -1.041316 0.233668 7 7 0 -1.982717 2.729262 -0.292260 8 7 0 -3.806374 3.454613 0.811070 9 7 0 8.667089 0.760918 -1.745544 10 6 0 -1.503990 -0.181543 -0.113312 11 6 0 -0.863010 -1.542949 0.272744 12 6 0 -1.380963 0.814009 1.059719 13 6 0 -2.968603 -0.394069 -0.487073 14 6 0 -0.774518 -2.470683 -0.935646 15 6 0 0.493455 -1.360929 0.887021 16 6 0 -3.929609 -0.773151 0.442982 17 6 0 -3.407212 -0.213273 -1.795954 18 6 0 2.658373 -0.932561 1.061918 19 6 0 -5.260545 -0.969092 0.133833 20 6 0 -4.733950 -0.399383 -2.159466 21 6 0 -3.286339 2.421599 1.449608 22 6 0 2.399049 -1.179736 2.382774 23 6 0 -5.637137 -0.774500 -1.182891 24 6 0 3.955784 -0.572925 0.480537 25 6 0 -2.976769 3.597028 -0.247079 26 6 0 5.120957 -0.528563 1.253773 27 6 0 4.037073 -0.265625 -0.881588 28 6 0 6.333033 -0.185179 0.687667 29 6 0 5.244450 0.078380 -1.459395 30 6 0 6.401137 0.120782 -0.675776 31 6 0 7.651163 0.474099 -1.265728 32 1 0 -1.516324 -1.984651 1.025797 33 1 0 -0.338643 1.115811 1.145250 34 1 0 -1.705252 0.377020 1.998945 35 1 0 -0.101530 -2.047658 -1.677058 36 1 0 -1.756198 -2.607070 -1.386133 37 1 0 -0.393830 -3.444351 -0.632709 38 1 0 -1.026850 1.259195 -1.300699 39 1 0 -2.679467 0.074644 -2.539646 40 1 0 -5.971753 -1.258818 0.891617 41 1 0 -5.066915 -0.258256 -3.176686 42 1 0 -3.653761 1.967948 2.354802 43 1 0 3.073763 -1.158476 3.221042 44 1 0 -3.098785 4.356363 -1.001123 45 1 0 5.085991 -0.768537 2.306836 46 1 0 3.137358 -0.300007 -1.477273 47 1 0 7.227815 -0.154571 1.292069 48 1 0 5.298343 0.314863 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518646 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975036 0.000000 6 N 2.557699 5.337493 8.666644 3.075656 4.858862 7 N 5.852273 4.488352 6.283964 2.841157 1.350206 8 N 7.008611 4.511485 5.880369 4.799393 2.183562 9 N 9.328481 12.824433 15.686450 9.475163 11.222666 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543388 2.883945 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140890 6.358501 2.807246 4.993338 15 C 1.743265 4.157603 7.805710 2.977130 4.290741 16 C 5.210175 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251754 9.921526 4.310581 5.664828 19 C 6.520934 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101265 2.349997 4.127291 4.583629 21 C 5.785903 3.399344 5.780875 4.212635 1.338862 22 C 1.710311 5.996468 10.105909 5.029165 5.791536 23 C 7.462316 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626097 11.066795 5.110364 6.666135 25 C 6.972029 4.996950 6.157705 4.057076 2.083995 26 C 4.692373 8.702027 12.365270 6.453767 7.744205 27 C 4.963142 8.060642 11.000236 4.866808 6.836163 28 C 6.063411 9.975118 13.459812 7.382111 8.796671 29 C 6.277318 9.418889 12.211802 6.037362 8.005837 30 C 6.748412 10.301494 13.394091 7.206635 8.917394 31 C 8.171193 11.689840 14.646604 8.435501 10.172349 32 H 2.788438 2.392066 6.060894 3.296001 4.032906 33 H 3.236835 3.872038 7.397229 2.524693 2.072516 34 H 3.184699 2.297483 6.429555 3.339575 2.055346 35 H 4.386816 4.974424 6.910281 2.510473 5.181425 36 H 4.820694 3.960187 5.425545 3.092613 5.111943 37 H 3.909464 4.667610 7.042276 3.831246 5.900320 38 H 5.131446 4.526932 6.302760 0.971616 2.522106 39 H 6.390514 4.478960 4.486533 2.329451 3.892263 40 H 6.938964 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408162 42 H 5.648171 2.990830 5.848372 4.863905 2.123795 43 H 2.442502 6.799925 11.062955 6.058424 6.586837 44 H 7.925255 5.990228 6.566736 4.655622 3.121582 45 H 4.421345 8.664783 12.603420 6.928514 7.922049 46 H 4.892423 7.452337 10.082109 3.978343 6.234523 47 H 6.760322 10.823906 14.448649 8.405937 9.670276 48 H 7.097916 9.901291 12.328194 6.218956 8.363605 6 7 8 9 10 6 N 0.000000 7 N 5.204000 0.000000 8 N 7.028560 2.251488 0.000000 9 N 7.589601 10.927250 13.014590 0.000000 10 C 3.206178 2.955331 4.401941 10.344238 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578339 2.420361 3.594055 10.432434 1.543457 13 C 4.636144 3.281024 4.147215 11.760403 1.526419 14 C 2.980722 5.377092 6.881301 10.012149 2.539395 15 C 1.295252 4.924611 6.456295 8.845390 2.526145 16 C 5.505337 4.074048 4.245546 12.877105 2.557947 17 C 5.434149 3.598443 4.517665 12.113642 2.540580 18 C 1.375804 6.064854 7.816852 6.845027 4.389813 19 C 6.826865 4.960195 4.705574 14.159943 3.846170 20 C 6.768940 4.565541 4.953561 13.457544 3.829731 21 C 6.083403 2.197314 1.321092 12.484042 3.520772 22 C 2.309352 6.452592 7.902830 7.752256 4.739256 23 C 7.345175 5.140463 5.021252 14.397395 4.310279 24 C 2.448508 6.838673 8.751081 5.378752 5.505903 25 C 6.509600 1.320303 1.352112 12.077597 4.057655 26 C 3.734552 7.966543 9.785648 4.820137 6.773423 27 C 2.820570 6.749409 8.844486 4.820504 5.594703 28 C 4.865310 8.865997 10.773620 3.501919 7.877849 29 C 4.202024 7.785969 9.923275 3.501742 6.886286 30 C 5.056063 8.788643 10.840591 2.586256 7.930876 31 C 6.448529 9.942084 12.019639 1.159566 9.250662 32 H 3.318612 4.916886 5.905593 10.905062 2.132820 33 H 3.018082 2.715260 4.196050 9.464980 2.150613 34 H 3.977912 3.295398 3.911181 11.034222 2.194112 35 H 2.727932 5.317470 7.084606 9.207685 2.809730 36 H 4.013362 5.452000 6.765717 10.959810 2.750793 37 H 3.219164 6.383883 7.831070 10.051018 3.485419 38 H 3.790171 2.022802 4.123734 9.716925 1.926986 39 H 5.191714 3.547281 4.890952 11.394995 2.708223 40 H 7.568750 5.763571 5.187657 15.010984 4.704393 41 H 7.498583 5.172761 5.592545 13.845929 4.699424 42 H 6.386902 3.221634 2.148621 13.041209 3.915791 43 H 3.348711 7.281880 8.626983 7.722458 5.747011 44 H 7.239646 2.096558 2.144267 12.325469 4.891234 45 H 4.094918 8.304007 9.957232 5.620078 7.044823 46 H 2.438957 6.065961 8.218826 5.636973 4.839063 47 H 5.828521 9.780618 11.619419 3.483780 8.844221 48 H 4.828578 7.985685 10.188123 3.483552 7.229985 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838858 4.483988 17 C 3.538434 3.649090 1.392206 3.573109 4.871414 18 C 3.659987 4.400767 5.861075 4.259204 2.213810 19 C 4.436996 4.368967 2.443190 4.850052 5.816301 20 C 4.712491 4.803956 2.431744 4.633047 6.126289 21 C 4.793243 2.523255 3.432153 5.994423 5.376882 22 C 3.901945 4.473700 6.137180 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155893 6.497122 24 C 4.919847 5.544358 6.993954 5.289879 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641921 8.275844 6.581945 4.716048 27 C 5.193732 5.855715 7.017951 5.293072 4.109124 28 C 7.334762 7.787332 9.377850 7.640416 5.960100 29 C 6.552105 7.126232 8.283891 6.557440 5.490832 30 C 7.512358 8.003349 9.385771 7.633692 6.287965 31 C 8.884060 9.332875 10.683606 8.931562 7.696392 32 H 1.090417 2.802137 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715773 1.085481 2.893254 4.193746 3.015154 35 H 2.153209 4.161254 3.517176 1.086993 2.720313 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756185 3.736643 39 H 3.718287 3.897204 2.125170 3.560946 4.885729 40 H 5.153930 5.039863 3.415770 5.640812 6.466016 41 H 5.587650 5.716915 3.413998 5.323699 6.974764 42 H 4.944660 2.859095 3.758300 6.230453 5.516811 43 H 4.933402 5.329784 7.130541 5.814568 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334655 6.773570 8.533618 6.910612 4.843366 46 H 4.539868 5.300244 6.186445 4.506436 3.702116 47 H 8.272126 8.666210 10.353243 8.623481 6.853537 48 H 7.012097 7.590830 8.540844 6.864718 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618912 6.743599 0.000000 19 C 1.380347 2.780321 7.973201 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182204 6.836687 4.138301 4.804054 22 C 6.631743 7.218621 1.368577 7.985706 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888024 7.715275 1.466499 9.231353 9.083568 25 C 4.525765 4.135539 7.347481 5.119587 4.766152 26 C 9.090101 9.062555 2.502867 10.451025 10.430056 27 C 8.091977 7.500412 2.474437 9.379321 8.864633 28 C 10.282383 10.051941 3.768524 11.633241 11.429355 29 C 9.407843 8.663117 3.750576 10.676634 10.014331 30 C 10.429528 9.877757 4.258802 11.740448 11.245535 31 C 11.772409 11.092397 5.685472 13.067279 12.448002 32 H 2.762490 3.830864 4.305379 3.980723 4.797092 33 H 4.117814 4.453455 3.631098 5.440120 5.704006 34 H 2.948165 4.200758 4.651262 4.234474 5.202710 35 H 4.557755 3.782412 4.045058 5.572977 4.940531 36 H 3.381219 2.936676 5.318399 4.156167 3.786679 37 H 4.560061 4.568750 4.300790 5.513566 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353322 4.695454 7.065942 4.017544 5.210536 43 H 7.544091 8.250254 2.210294 8.889737 9.512437 44 H 5.393294 4.648490 8.085402 5.858481 5.160683 45 H 9.206249 9.448582 2.733140 10.574166 10.794229 46 H 7.338478 6.552898 2.660272 8.577186 7.901440 47 H 11.206770 11.074436 4.640910 12.568377 12.452182 48 H 9.750478 8.750919 4.615154 10.960840 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761445 8.801050 0.000000 24 C 7.896494 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202265 8.122698 0.000000 26 C 8.912038 3.017855 11.033331 1.399103 9.211201 27 C 8.141745 3.764941 9.692269 1.398723 8.032227 28 C 9.995407 4.397585 12.129767 2.417553 10.092138 29 C 9.312751 4.943827 10.918462 2.418304 9.024358 30 C 10.181267 5.202190 12.082166 2.792497 10.010653 31 C 11.436553 6.605410 13.347089 4.219186 11.123995 32 H 4.767348 4.221305 4.829480 5.677521 5.908321 33 H 3.238307 3.780999 6.088313 4.662164 3.880042 34 H 2.642330 4.406371 5.187466 5.937616 4.126722 35 H 6.316115 4.846485 5.701586 4.826163 6.494175 36 H 5.972459 5.788611 4.296663 6.344205 6.424801 37 H 6.863819 4.692739 5.909574 5.329498 7.510080 38 H 3.744417 5.590451 5.040292 5.599653 3.221453 39 H 4.668044 7.182966 3.362981 7.318976 4.213245 40 H 4.590018 8.502948 2.156412 9.959690 5.817713 41 H 5.635128 9.354002 2.137026 9.740811 5.273947 42 H 1.077115 6.822405 4.895925 8.238573 3.143566 43 H 7.510380 1.076282 9.768410 2.937890 8.441067 44 H 3.128030 8.504430 5.727306 8.732705 1.077061 45 H 9.000429 2.719285 11.276689 2.156617 9.517812 46 H 7.565557 4.027280 8.792245 2.139469 7.354101 47 H 10.826306 5.055451 13.115515 3.397027 10.980756 48 H 9.686631 5.882197 11.069708 3.398080 9.185899 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492686 8.367460 33 H 5.702891 5.016306 6.812724 6.247508 7.052010 34 H 6.926217 6.456374 8.163917 7.768376 8.540101 35 H 6.178332 4.575637 7.103826 5.757336 6.927436 36 H 7.654054 6.268885 8.694932 7.498405 8.630637 37 H 6.517170 5.458860 7.590539 6.699497 7.673566 38 H 6.893253 5.305097 7.759362 6.383472 7.540657 39 H 8.694854 6.926532 9.576440 7.997213 9.270033 40 H 11.122618 10.213094 12.353220 11.537702 12.547845 41 H 11.112820 9.388830 12.037333 10.458808 11.743698 42 H 9.189152 8.637824 10.351394 9.863911 10.662898 43 H 2.908254 4.307752 4.241243 5.305486 5.281393 44 H 9.824012 8.502795 10.603622 9.387264 10.406465 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370281 3.318744 0.000000 34 H 9.910097 2.561289 1.772633 0.000000 35 H 8.162886 3.051399 4.246078 4.686575 0.000000 36 H 9.899825 2.502469 4.719873 4.512886 1.770736 37 H 8.970891 2.478177 4.894819 4.821650 1.768291 38 H 8.713525 4.021779 2.544966 3.482257 3.454438 39 H 10.416542 4.278549 4.487977 4.651809 3.448765 40 H 13.901114 4.516159 6.118425 4.701613 6.455995 41 H 12.881678 5.766109 6.551622 6.204153 5.486884 42 H 11.964161 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154663 4.596282 5.166261 5.904617 44 H 11.432557 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834512 5.858899 6.894061 6.664678 46 H 4.584586 5.546182 4.578727 5.999444 3.685728 47 H 2.667728 8.937564 7.673768 8.976745 8.131346 48 H 2.667347 8.015278 6.767117 8.330930 5.952945 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935385 4.792731 0.000000 39 H 3.061798 4.609107 2.381028 0.000000 40 H 4.977633 6.181694 5.966464 4.938707 0.000000 41 H 4.436650 6.201673 4.705753 2.493301 4.286134 42 H 6.206942 6.988945 4.556938 5.337553 4.233912 43 H 6.830300 5.665759 6.565539 8.234425 9.341180 44 H 7.102125 8.264602 3.738330 4.569026 6.585337 45 H 7.989604 6.769738 7.381926 9.192479 11.158715 46 H 5.410890 4.803070 4.450047 5.924901 9.460806 47 H 9.690201 8.521555 8.767022 10.624915 13.251729 48 H 7.718304 7.075657 6.509033 7.981474 11.877598 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392880 7.468901 0.000000 44 H 5.468210 4.156292 9.291957 0.000000 45 H 11.550364 9.158271 2.244302 10.207730 0.000000 46 H 8.378535 8.120820 4.776524 7.797306 4.282076 47 H 13.082084 11.137468 4.688808 11.499823 2.448288 48 H 10.402338 10.322806 6.323705 9.440803 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011773945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613612468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3314 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000660 -0.000003237 -0.000001981 2 9 0.000000393 -0.000003351 -0.000000831 3 9 0.000000071 0.000000002 -0.000000546 4 8 -0.000000234 0.000001389 0.000000619 5 7 -0.000000565 -0.000001722 0.000003002 6 7 0.000000315 0.000000129 -0.000001379 7 7 -0.000000768 -0.000000216 0.000003983 8 7 -0.000000933 -0.000002191 0.000005057 9 7 -0.000000451 0.000004799 0.000000400 10 6 -0.000000052 -0.000000282 0.000000031 11 6 0.000000432 -0.000000642 -0.000001843 12 6 -0.000000162 -0.000001786 0.000001317 13 6 0.000000010 -0.000000227 -0.000000159 14 6 0.000000593 0.000001022 -0.000003091 15 6 0.000000454 -0.000001034 -0.000001750 16 6 0.000000318 -0.000001701 -0.000000590 17 6 -0.000000077 0.000001412 0.000000231 18 6 0.000000347 -0.000000654 -0.000001341 19 6 0.000000252 -0.000001722 -0.000000659 20 6 -0.000000078 0.000001521 -0.000000013 21 6 -0.000000571 -0.000002901 0.000003566 22 6 0.000000511 -0.000002477 -0.000001683 23 6 0.000000113 -0.000000062 -0.000000369 24 6 0.000000155 0.000000492 -0.000000979 25 6 -0.000001180 -0.000000509 0.000005231 26 6 0.000000226 -0.000000183 -0.000001040 27 6 -0.000000052 0.000002315 -0.000000561 28 6 0.000000068 0.000000892 -0.000000592 29 6 -0.000000252 0.000003438 -0.000000281 30 6 -0.000000188 0.000002715 -0.000000228 31 6 -0.000000074 0.000003946 -0.000000034 32 1 0.000000652 -0.000001814 -0.000002382 33 1 -0.000000239 -0.000001640 0.000001652 34 1 0.000000038 -0.000003161 0.000000794 35 1 0.000000412 0.000002197 -0.000002589 36 1 0.000000601 0.000001332 -0.000003185 37 1 0.000000911 0.000000722 -0.000004422 38 1 -0.000000507 0.000001424 0.000001902 39 1 -0.000000289 0.000002616 0.000000465 40 1 0.000000413 -0.000002927 -0.000001012 41 1 -0.000000249 0.000002767 0.000000239 42 1 -0.000000399 -0.000004197 0.000003082 43 1 0.000000585 -0.000003409 -0.000001685 44 1 -0.000001363 0.000000430 0.000006215 45 1 0.000000402 -0.000001599 -0.000001348 46 1 -0.000000062 0.000002858 -0.000000550 47 1 0.000000142 0.000000371 -0.000000720 48 1 -0.000000329 0.000004856 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 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 0.000000182 RMS 0.000000032 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -2.09D-11 DEPred=-1.54D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00094 0.00207 0.00330 0.00363 0.00625 Eigenvalues --- 0.00828 0.00995 0.01295 0.01445 0.01610 Eigenvalues --- 0.01726 0.01868 0.01939 0.02120 0.02123 Eigenvalues --- 0.02181 0.02189 0.02209 0.02229 0.02233 Eigenvalues --- 0.02238 0.02245 0.02257 0.02274 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02499 Eigenvalues --- 0.02539 0.02598 0.02772 0.03270 0.04035 Eigenvalues --- 0.04932 0.05099 0.05174 0.05369 0.05600 Eigenvalues --- 0.05673 0.05745 0.06017 0.06443 0.06546 Eigenvalues --- 0.07561 0.08252 0.08635 0.09371 0.12510 Eigenvalues --- 0.14871 0.15198 0.15566 0.15947 0.15985 Eigenvalues --- 0.15992 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16027 0.16056 0.16080 0.16508 0.17160 Eigenvalues --- 0.18031 0.19706 0.20579 0.21873 0.22185 Eigenvalues --- 0.22650 0.22875 0.23102 0.23967 0.24064 Eigenvalues --- 0.24272 0.24523 0.24757 0.24985 0.25072 Eigenvalues --- 0.25260 0.25886 0.26612 0.27066 0.27925 Eigenvalues --- 0.28542 0.29449 0.29834 0.30348 0.32133 Eigenvalues --- 0.33133 0.33232 0.34245 0.34644 0.34974 Eigenvalues --- 0.35009 0.35055 0.35348 0.35395 0.35832 Eigenvalues --- 0.35935 0.35955 0.35987 0.36027 0.36068 Eigenvalues --- 0.36160 0.36332 0.36486 0.36536 0.36836 Eigenvalues --- 0.37697 0.41249 0.42156 0.42481 0.43004 Eigenvalues --- 0.43721 0.45023 0.45626 0.46366 0.46965 Eigenvalues --- 0.47150 0.47443 0.47960 0.48199 0.48378 Eigenvalues --- 0.48647 0.49703 0.50105 0.51777 0.52583 Eigenvalues --- 0.53584 0.53790 0.55892 0.57442 0.61513 Eigenvalues --- 0.65884 0.66604 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.54934793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.39233173D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29430 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14043 0.00000 0.00000 0.00001 0.00001 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13460 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000547 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.120064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564325 2.599744 2 9 0 -3.557556 -0.955360 1.729910 3 9 0 -6.923232 -0.957204 -1.512739 4 8 0 -0.782807 0.323144 -1.210217 5 7 0 -2.190587 1.985933 0.815644 6 7 0 1.565221 -1.041303 0.233657 7 7 0 -1.982746 2.729290 -0.292182 8 7 0 -3.806452 3.454574 0.811113 9 7 0 8.667137 0.760787 -1.745575 10 6 0 -1.503997 -0.181520 -0.113295 11 6 0 -0.862999 -1.542926 0.272737 12 6 0 -1.380996 0.814010 1.059757 13 6 0 -2.968603 -0.394057 -0.487073 14 6 0 -0.774502 -2.470637 -0.935669 15 6 0 0.493465 -1.360899 0.887013 16 6 0 -3.929610 -0.773184 0.442963 17 6 0 -3.407206 -0.213224 -1.795951 18 6 0 2.658383 -0.932532 1.061909 19 6 0 -5.260541 -0.969137 0.133798 20 6 0 -4.733939 -0.399343 -2.159478 21 6 0 -3.286414 2.421552 1.449637 22 6 0 2.399053 -1.179677 2.382769 23 6 0 -5.637126 -0.774508 -1.182922 24 6 0 3.955800 -0.572922 0.480524 25 6 0 -2.976818 3.597035 -0.247008 26 6 0 5.120952 -0.528448 1.253785 27 6 0 4.037119 -0.265765 -0.881632 28 6 0 6.333035 -0.185097 0.687674 29 6 0 5.244504 0.078205 -1.459444 30 6 0 6.401169 0.120717 -0.675800 31 6 0 7.651203 0.473998 -1.265757 32 1 0 -1.516305 -1.984648 1.025785 33 1 0 -0.338681 1.115825 1.145305 34 1 0 -1.705289 0.376999 1.998972 35 1 0 -0.101527 -2.047588 -1.677080 36 1 0 -1.756183 -2.607034 -1.386150 37 1 0 -0.393794 -3.444304 -0.632753 38 1 0 -1.026855 1.259254 -1.300640 39 1 0 -2.679461 0.074729 -2.539628 40 1 0 -5.971748 -1.258900 0.891568 41 1 0 -5.066899 -0.258186 -3.176695 42 1 0 -3.653854 1.967870 2.354810 43 1 0 3.073764 -1.158408 3.221039 44 1 0 -3.098827 4.356389 -1.001034 45 1 0 5.085965 -0.768301 2.306875 46 1 0 3.137421 -0.300232 -1.477338 47 1 0 7.227800 -0.154401 1.292098 48 1 0 5.298419 0.314574 -2.512247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518613 4.240065 6.279779 0.000000 5 N 4.941179 3.369821 6.039979 2.975033 0.000000 6 N 2.557699 5.337509 8.666648 3.075666 4.858905 7 N 5.852220 4.488378 6.283979 2.841158 1.350206 8 N 7.008575 4.511502 5.880339 4.799380 2.183562 9 N 9.328483 12.824480 15.686469 9.475209 11.222789 10 C 3.786628 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119171 6.344873 2.384911 3.809210 12 C 3.543347 2.883953 6.361706 2.398242 1.445141 13 C 4.970086 2.361555 4.124102 2.411435 2.822540 14 C 3.954078 4.140866 6.358488 2.807251 4.993337 15 C 1.743266 4.157609 7.805714 2.977121 4.290748 16 C 5.210171 1.351978 3.580559 3.719853 3.282654 17 C 6.197007 3.606254 3.605018 2.741941 3.624483 18 C 2.533469 6.251772 9.921531 4.310577 5.664856 19 C 6.520935 2.334078 2.340035 4.850409 4.315318 20 C 7.351547 4.101264 2.349997 4.127290 4.583615 21 C 5.785872 3.399354 5.780839 4.212623 1.338862 22 C 1.710311 5.996477 10.105913 5.029140 5.791525 23 C 7.462315 3.583561 1.340233 4.976947 4.846951 24 C 3.971400 7.626123 11.066802 5.110376 6.666192 25 C 6.971981 4.996975 6.157706 4.057069 2.083995 26 C 4.692372 8.702037 12.365267 6.453750 7.744202 27 C 4.963145 8.060694 11.000258 4.866875 6.836316 28 C 6.063410 9.975137 13.459813 7.382107 8.796697 29 C 6.277321 9.418943 12.211826 6.037432 8.005999 30 C 6.748414 10.301533 13.394104 7.206670 8.917494 31 C 8.171196 11.689884 14.646621 8.435543 10.172463 32 H 2.788441 2.392056 6.060907 3.296002 4.032906 33 H 3.236779 3.872045 7.397226 2.524693 2.072515 34 H 3.184670 2.297492 6.429552 3.339576 2.055347 35 H 4.386835 4.974402 6.910253 2.510473 5.181422 36 H 4.820708 3.960152 5.425529 3.092629 5.111942 37 H 3.909498 4.667591 7.042272 3.831247 5.900321 38 H 5.131397 4.526941 6.302771 0.971616 2.522101 39 H 6.390502 4.478961 4.486533 2.329450 3.892242 40 H 6.938967 2.573573 2.603273 5.817686 4.983160 41 H 8.298896 5.180632 2.589082 4.749571 5.408144 42 H 5.648154 2.990827 5.848318 4.863892 2.123796 43 H 2.442500 6.799934 11.062959 6.058396 6.586819 44 H 7.925204 5.990256 6.566748 4.655617 3.121583 45 H 4.421343 8.664775 12.603409 6.928468 7.921980 46 H 4.892430 7.452406 10.082143 3.978460 6.234740 47 H 6.760320 10.823914 14.448643 8.405918 9.670266 48 H 7.097919 9.901359 12.328227 6.219057 8.363821 6 7 8 9 10 6 N 0.000000 7 N 5.204032 0.000000 8 N 7.028601 2.251488 0.000000 9 N 7.589605 10.927368 13.014744 0.000000 10 C 3.206197 2.955337 4.401932 10.344285 0.000000 11 C 2.479799 4.452505 5.824840 10.010203 1.553488 12 C 3.578383 2.420360 3.594055 10.432531 1.543457 13 C 4.636155 3.281036 4.147196 11.760439 1.526418 14 C 2.980708 5.377098 6.881286 10.012122 2.539394 15 C 1.295251 4.924609 6.456301 8.845394 2.526145 16 C 5.505348 4.074069 4.245543 12.877142 2.557946 17 C 5.434156 3.598443 4.517623 12.113669 2.540579 18 C 1.375804 6.064866 7.816885 6.845029 4.389822 19 C 6.826873 4.960218 4.705565 14.159975 3.846170 20 C 6.768945 4.565544 4.953515 13.457564 3.829731 21 C 6.083448 2.197314 1.321092 12.484187 3.520760 22 C 2.309352 6.452562 7.902827 7.752258 4.739246 23 C 7.345181 5.140478 5.021223 14.397418 4.310278 24 C 2.448509 6.838715 8.751147 5.378754 5.505924 25 C 6.509633 1.320302 1.352112 12.077735 4.057653 26 C 3.734556 7.966517 9.785650 4.820137 6.773419 27 C 2.820569 6.749562 8.844654 4.820506 5.594766 28 C 4.865313 8.866002 10.773654 3.501919 7.877857 29 C 4.202025 7.786135 9.923462 3.501744 6.886351 30 C 5.056066 8.788734 10.840712 2.586256 7.930914 31 C 6.448532 9.942192 12.019779 1.159566 9.250706 32 H 3.318609 4.916891 5.905589 10.905061 2.132821 33 H 3.018136 2.715252 4.196053 9.465094 2.150613 34 H 3.977958 3.295398 3.911184 11.034317 2.194113 35 H 2.727925 5.317471 7.084586 9.207667 2.809725 36 H 4.013353 5.452014 6.765697 10.959790 2.750796 37 H 3.219133 6.383887 7.831059 10.050952 3.485419 38 H 3.790183 2.022801 4.123723 9.716991 1.926988 39 H 5.191720 3.547270 4.890902 11.395020 2.708223 40 H 7.568758 5.763598 5.187660 15.011017 4.704392 41 H 7.498586 5.172759 5.592489 13.845944 4.699423 42 H 6.386952 3.221634 2.148621 13.041358 3.915776 43 H 3.348711 7.281842 8.626975 7.722460 5.746998 44 H 7.239674 2.096558 2.144267 12.325608 4.891235 45 H 4.094924 8.303910 9.957160 5.620077 7.044794 46 H 2.438956 6.066194 8.219060 5.636973 4.839160 47 H 5.828524 9.780582 11.619413 3.483779 8.844215 48 H 4.828577 7.985919 10.188375 3.483555 7.230072 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516103 2.524402 0.000000 14 C 1.526016 3.890819 3.054096 0.000000 15 C 1.500155 2.876400 3.848222 2.482223 0.000000 16 C 3.166320 3.065134 1.390050 3.838839 4.483992 17 C 3.538441 3.649083 1.392206 3.573112 4.871416 18 C 3.659988 4.400796 5.861081 4.259200 2.213811 19 C 4.436993 4.368968 2.443190 4.850032 5.816304 20 C 4.712496 4.803949 2.431744 4.633045 6.126291 21 C 4.793237 2.523255 3.432129 5.994407 5.376893 22 C 3.901945 4.473692 6.137175 4.769703 2.429278 23 C 5.049921 5.066324 2.783876 5.155881 6.497125 24 C 4.919849 5.544411 6.993968 5.289866 3.574060 25 C 5.581895 3.464030 3.998314 6.491617 6.157108 26 C 6.148113 6.641925 8.275841 6.581959 4.716050 27 C 5.193733 5.855842 7.017997 5.293021 4.109125 28 C 7.334765 7.787358 9.377855 7.640420 5.960103 29 C 6.552107 7.126362 8.283940 6.557390 5.490833 30 C 7.512361 8.003431 9.385800 7.633669 6.287968 31 C 8.884064 9.332966 10.683640 8.931536 7.696395 32 H 1.090417 2.802133 2.632087 2.152617 2.108909 33 H 2.846971 1.088500 3.443965 4.169305 2.625518 34 H 2.715778 1.085481 2.893252 4.193747 3.015172 35 H 2.153209 4.161257 3.517159 1.086993 2.720318 36 H 2.163795 4.222176 2.678725 1.088685 3.432351 37 H 2.157615 4.687472 3.994354 1.088450 2.727176 38 H 3.217852 2.427990 2.676885 3.756191 3.736630 39 H 3.718297 3.897194 2.125170 3.560961 4.885730 40 H 5.153925 5.039866 3.415770 5.640787 6.466020 41 H 5.587657 5.716906 3.413998 5.323703 6.974766 42 H 4.944652 2.859097 3.758266 6.230431 5.516828 43 H 4.933401 5.329771 7.130534 5.814578 3.485200 44 H 6.436096 4.443676 4.779943 7.212146 7.011182 45 H 6.334661 6.773521 8.533596 6.910652 4.843370 46 H 4.539869 5.300423 6.186514 4.506351 3.702118 47 H 8.272130 8.666209 10.353237 8.623498 6.853539 48 H 7.012097 7.590997 8.540909 6.864645 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618923 6.743600 0.000000 19 C 1.380347 2.780322 7.973211 0.000000 20 C 2.749436 1.388169 8.081340 2.420969 0.000000 21 C 3.410782 4.182162 6.836727 4.138283 4.804007 22 C 6.631746 7.218613 1.368577 7.985711 8.492379 23 C 2.357778 2.379788 8.595331 1.383274 1.382085 24 C 7.888042 7.715282 1.466499 9.231368 9.083573 25 C 4.525779 4.135520 7.347498 5.119602 4.766135 26 C 9.090104 9.062545 2.502867 10.451027 10.430048 27 C 8.092020 7.500447 2.474438 9.379356 8.864659 28 C 10.282393 10.051939 3.768524 11.633250 11.429352 29 C 9.407889 8.663154 3.750577 10.676671 10.014360 30 C 10.429558 9.877776 4.258804 11.740473 11.245549 31 C 11.772443 11.092420 5.685474 13.067308 12.448020 32 H 2.762493 3.830880 4.305378 3.980729 4.797109 33 H 4.117816 4.453449 3.631132 5.440121 5.704000 34 H 2.948167 4.200753 4.651300 4.234474 5.202704 35 H 4.557730 3.782398 4.045061 5.572949 4.940512 36 H 3.381190 2.936689 5.318397 4.156137 3.786683 37 H 4.560048 4.568759 4.300775 5.513554 5.517203 38 H 3.949296 2.842462 4.895564 4.994741 4.151026 39 H 3.343304 1.079622 6.517532 3.859901 2.142460 40 H 2.146508 3.859155 8.637980 1.078886 3.402924 41 H 3.828913 2.159412 8.837449 3.391506 1.079593 42 H 3.353293 4.695404 7.065994 4.017505 5.210477 43 H 7.544093 8.250244 2.210295 8.889742 9.512432 44 H 5.393314 4.648478 8.085412 5.858505 5.160675 45 H 9.206236 9.448557 2.733142 10.574156 10.794208 46 H 7.338540 6.552955 2.660274 8.577235 7.901483 47 H 11.206771 11.074423 4.640909 12.568377 12.452171 48 H 9.750538 8.750974 4.615154 10.960889 10.063912 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761409 8.801051 0.000000 24 C 7.896565 2.531827 9.738169 0.000000 25 C 2.087154 7.657198 5.202265 8.122748 0.000000 26 C 8.912052 3.017852 11.033328 1.399103 9.211181 27 C 8.141906 3.764944 9.692297 1.398723 8.032389 28 C 9.995450 4.397584 12.129769 2.417553 10.092151 29 C 9.312926 4.943830 10.918492 2.418305 9.024538 30 C 10.181385 5.202192 12.082183 2.792499 10.010758 31 C 11.436688 6.605412 13.347110 4.219188 11.124120 32 H 4.767341 4.221305 4.829491 5.677519 5.908323 33 H 3.238313 3.780983 6.088311 4.662228 3.880039 34 H 2.642334 4.406378 5.187462 5.937673 4.126723 35 H 6.316097 4.846498 5.701560 4.826158 6.494164 36 H 5.972435 5.788617 4.296647 6.344196 6.424800 37 H 6.863808 4.692750 5.909571 5.329464 7.510077 38 H 3.744406 5.590414 5.040302 5.599667 3.221446 39 H 4.667999 7.182954 3.362981 7.318980 4.213213 40 H 4.590009 8.502957 2.156413 9.959706 5.817737 41 H 5.635076 9.353996 2.137026 9.740812 5.273921 42 H 1.077115 6.822428 4.895871 8.238653 3.143566 43 H 7.510382 1.076282 9.768411 2.937891 8.441037 44 H 3.128030 8.504401 5.727316 8.732748 1.077061 45 H 9.000375 2.719280 11.276675 2.156618 9.517717 46 H 7.565775 4.027286 8.792286 2.139469 7.354340 47 H 10.826313 5.055447 13.115509 3.397027 10.980725 48 H 9.686859 5.882200 11.069749 3.398080 9.186152 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708796 3.708963 2.447012 2.446706 1.426690 32 H 6.798947 6.118277 8.060077 7.492681 8.367458 33 H 5.702893 5.016462 6.812754 6.247666 7.052109 34 H 6.926233 6.456491 8.163952 7.768496 8.540184 35 H 6.178353 4.575590 7.103839 5.757292 6.927421 36 H 7.654068 6.268845 8.694939 7.498366 8.630620 37 H 6.517182 5.458758 7.590533 6.699395 7.673510 38 H 6.893221 5.305194 7.759351 6.383575 7.540705 39 H 8.694840 6.926567 9.576433 7.997251 9.270049 40 H 11.122624 10.213128 12.353231 11.537739 12.547871 41 H 11.112808 9.388851 12.037325 10.458831 11.743706 42 H 9.189182 8.637983 10.351452 9.864083 10.663023 43 H 2.908250 4.307757 4.241240 5.305492 5.281396 44 H 9.823981 8.502958 10.603624 9.387447 10.406566 45 H 1.080626 3.393994 2.125352 3.863530 3.378826 46 H 3.383121 1.079588 3.861668 2.140872 3.386992 47 H 2.140137 3.862375 1.080219 3.399786 2.152122 48 H 3.863311 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370389 3.318738 0.000000 34 H 9.910188 2.561286 1.772633 0.000000 35 H 8.162868 3.051399 4.246090 4.686580 0.000000 36 H 9.899806 2.502465 4.719879 4.512881 1.770736 37 H 8.970829 2.478179 4.894824 4.821654 1.768291 38 H 8.713584 4.021780 2.544957 3.482253 3.454438 39 H 10.416563 4.278567 4.487969 4.651803 3.448762 40 H 13.901144 4.516160 6.118427 4.701615 6.455965 41 H 12.881689 5.766127 6.551614 6.204145 5.486869 42 H 11.964300 4.685917 3.630324 2.540551 6.708134 43 H 6.614306 5.154663 4.596258 5.166262 5.904632 44 H 11.432681 6.842596 4.767225 5.174701 7.102941 45 H 4.570280 6.834520 5.858836 6.894029 6.664724 46 H 4.584586 5.546174 4.578947 5.999601 3.685639 47 H 2.667729 8.937567 7.673764 8.976755 8.131372 48 H 2.667348 8.015270 6.767317 8.331081 5.952876 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935405 4.792733 0.000000 39 H 3.061830 4.609125 2.381028 0.000000 40 H 4.977596 6.181676 5.966477 4.938707 0.000000 41 H 4.436664 6.201685 4.705759 2.493301 4.286134 42 H 6.206906 6.988930 4.556926 5.337504 4.233882 43 H 6.830307 5.665774 6.565496 8.234410 9.341190 44 H 7.102131 8.264601 3.738326 4.568999 6.585369 45 H 7.989640 6.769798 7.381850 9.192449 11.158709 46 H 5.410823 4.802915 4.450215 5.924962 9.460852 47 H 9.690220 8.521573 8.766985 10.624897 13.251732 48 H 7.718244 7.075517 6.509185 7.981531 11.877645 41 42 43 44 45 41 H 0.000000 42 H 6.127771 0.000000 43 H 10.392873 7.468923 0.000000 44 H 5.468191 4.156292 9.291919 0.000000 45 H 11.550342 9.158240 2.244288 10.207621 0.000000 46 H 8.378571 8.121026 4.776533 7.797549 4.282076 47 H 13.082068 11.137494 4.688802 11.499778 2.448286 48 H 10.402373 10.323023 6.323712 9.441068 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900789 0.0620314 0.0603202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3998145499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3599983862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1296. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003411 -0.000002141 2 9 0.000000372 -0.000003300 -0.000000940 3 9 0.000000279 0.000000020 -0.000000417 4 8 -0.000000003 0.000001315 0.000000622 5 7 -0.000000631 -0.000002144 0.000002576 6 7 0.000000426 0.000000071 -0.000001514 7 7 -0.000000450 -0.000000159 0.000004112 8 7 -0.000000874 -0.000002237 0.000004953 9 7 -0.000000304 0.000004821 0.000000244 10 6 0.000000217 -0.000000212 -0.000000063 11 6 0.000000304 -0.000000496 -0.000001773 12 6 -0.000000277 -0.000001501 0.000001421 13 6 -0.000000146 -0.000000209 -0.000000109 14 6 0.000000630 0.000000812 -0.000003227 15 6 0.000000430 -0.000000897 -0.000001545 16 6 -0.000000021 -0.000001865 -0.000000383 17 6 -0.000000123 0.000001343 0.000000116 18 6 -0.000000080 -0.000000783 -0.000001435 19 6 0.000000717 -0.000001636 -0.000000443 20 6 -0.000000159 0.000001461 0.000000046 21 6 -0.000000377 -0.000002605 0.000004094 22 6 0.000000709 -0.000002387 -0.000001472 23 6 -0.000000206 -0.000000020 -0.000000791 24 6 0.000000459 0.000000536 -0.000000882 25 6 -0.000001579 -0.000000493 0.000005267 26 6 0.000000333 -0.000000230 -0.000000917 27 6 0.000000011 0.000002450 -0.000000976 28 6 0.000000122 0.000000865 -0.000000577 29 6 -0.000000239 0.000003432 -0.000000169 30 6 -0.000000049 0.000002766 -0.000000473 31 6 -0.000000634 0.000003849 0.000000415 32 1 0.000000572 -0.000001803 -0.000002376 33 1 -0.000000311 -0.000001596 0.000001753 34 1 0.000000050 -0.000003232 0.000000650 35 1 0.000000440 0.000002218 -0.000002607 36 1 0.000000679 0.000001367 -0.000003126 37 1 0.000000880 0.000000773 -0.000004417 38 1 -0.000000639 0.000001366 0.000001912 39 1 -0.000000288 0.000002608 0.000000516 40 1 0.000000338 -0.000002913 -0.000001031 41 1 -0.000000249 0.000002760 0.000000198 42 1 -0.000000367 -0.000004201 0.000002996 43 1 0.000000665 -0.000003413 -0.000001725 44 1 -0.000001298 0.000000392 0.000006147 45 1 0.000000370 -0.000001603 -0.000001364 46 1 -0.000000045 0.000002879 -0.000000497 47 1 0.000000132 0.000000342 -0.000000713 48 1 -0.000000366 0.000004899 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006147 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 0.000000322 RMS 0.000000083 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 21 66 DE= 7.96D-11 DEPred=-3.12D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00250 0.00320 0.00346 0.00636 Eigenvalues --- 0.00827 0.00994 0.01295 0.01452 0.01609 Eigenvalues --- 0.01703 0.01868 0.01941 0.02120 0.02123 Eigenvalues --- 0.02181 0.02189 0.02210 0.02229 0.02233 Eigenvalues --- 0.02238 0.02244 0.02257 0.02275 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02499 Eigenvalues --- 0.02539 0.02611 0.02774 0.03266 0.04024 Eigenvalues --- 0.04923 0.05082 0.05173 0.05408 0.05599 Eigenvalues --- 0.05670 0.05745 0.06025 0.06428 0.06547 Eigenvalues --- 0.07577 0.08230 0.08654 0.09337 0.12501 Eigenvalues --- 0.14838 0.15360 0.15551 0.15917 0.15984 Eigenvalues --- 0.15991 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16021 0.16058 0.16079 0.16460 0.17186 Eigenvalues --- 0.18028 0.19723 0.20606 0.21886 0.22184 Eigenvalues --- 0.22608 0.22846 0.23139 0.23955 0.23994 Eigenvalues --- 0.24284 0.24531 0.24771 0.24983 0.25074 Eigenvalues --- 0.25273 0.25897 0.26411 0.27000 0.27763 Eigenvalues --- 0.28526 0.29470 0.29792 0.30269 0.32002 Eigenvalues --- 0.33138 0.33201 0.34239 0.34657 0.34973 Eigenvalues --- 0.35013 0.35056 0.35329 0.35395 0.35810 Eigenvalues --- 0.35934 0.35951 0.35986 0.36027 0.36069 Eigenvalues --- 0.36159 0.36337 0.36485 0.36541 0.36818 Eigenvalues --- 0.37658 0.41326 0.42166 0.42460 0.43004 Eigenvalues --- 0.43707 0.45189 0.45562 0.46300 0.46916 Eigenvalues --- 0.47118 0.47427 0.47929 0.48194 0.48364 Eigenvalues --- 0.48679 0.49674 0.50087 0.51443 0.52506 Eigenvalues --- 0.53543 0.53795 0.55917 0.57495 0.61688 Eigenvalues --- 0.65799 0.66810 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.03659180D-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: 0.43068 0.56932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 -0.00000 0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 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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 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000047 0.000004 NO Predicted change in Energy=-4.555671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564364 2.599743 2 9 0 -3.557552 -0.955322 1.729922 3 9 0 -6.923241 -0.957196 -1.512711 4 8 0 -0.782806 0.323113 -1.210239 5 7 0 -2.190562 1.985936 0.815614 6 7 0 1.565213 -1.041309 0.233662 7 7 0 -1.982735 2.729273 -0.292229 8 7 0 -3.806406 3.454600 0.811096 9 7 0 8.667112 0.760859 -1.745556 10 6 0 -1.503993 -0.181532 -0.113306 11 6 0 -0.863005 -1.542938 0.272739 12 6 0 -1.380978 0.814010 1.059734 13 6 0 -2.968603 -0.394064 -0.487074 14 6 0 -0.774510 -2.470662 -0.935658 15 6 0 0.493459 -1.360915 0.887017 16 6 0 -3.929610 -0.773164 0.442974 17 6 0 -3.407210 -0.213253 -1.795954 18 6 0 2.658377 -0.932548 1.061914 19 6 0 -5.260544 -0.969112 0.133818 20 6 0 -4.733946 -0.399368 -2.159472 21 6 0 -3.286367 2.421583 1.449627 22 6 0 2.399051 -1.179711 2.382771 23 6 0 -5.637133 -0.774505 -1.182905 24 6 0 3.955792 -0.572924 0.480531 25 6 0 -2.976794 3.597031 -0.247047 26 6 0 5.120954 -0.528511 1.253779 27 6 0 4.037095 -0.265687 -0.881608 28 6 0 6.333034 -0.185142 0.687672 29 6 0 5.244476 0.078302 -1.459416 30 6 0 6.401152 0.120753 -0.675785 31 6 0 7.651182 0.474054 -1.265739 32 1 0 -1.516316 -1.984649 1.025790 33 1 0 -0.338660 1.115818 1.145273 34 1 0 -1.705268 0.377010 1.998955 35 1 0 -0.101526 -2.047627 -1.677068 36 1 0 -1.756190 -2.607053 -1.386143 37 1 0 -0.393815 -3.444330 -0.632729 38 1 0 -1.026857 1.259220 -1.300677 39 1 0 -2.679466 0.074679 -2.539639 40 1 0 -5.971751 -1.258853 0.891596 41 1 0 -5.066910 -0.258229 -3.176691 42 1 0 -3.653793 1.967920 2.354814 43 1 0 3.073763 -1.158449 3.221039 44 1 0 -3.098810 4.356373 -1.001083 45 1 0 5.085978 -0.768431 2.306854 46 1 0 3.137387 -0.300107 -1.477303 47 1 0 7.227808 -0.154495 1.292084 48 1 0 5.298379 0.314734 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518633 4.240065 6.279779 0.000000 5 N 4.941204 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337500 8.666646 3.075661 4.858881 7 N 5.852252 4.488360 6.283966 2.841158 1.350206 8 N 7.008595 4.511494 5.880365 4.799391 2.183562 9 N 9.328481 12.824454 15.686461 9.475185 11.222722 10 C 3.786643 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543371 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822541 14 C 3.954066 4.140881 6.358496 2.807248 4.993338 15 C 1.743266 4.157606 7.805712 2.977127 4.290744 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251762 9.921528 4.310580 5.664841 19 C 6.520934 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583624 21 C 5.785888 3.399351 5.780869 4.212633 1.338862 22 C 1.710311 5.996472 10.105911 5.029156 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626108 11.066799 5.110371 6.666161 25 C 6.972010 4.996958 6.157705 4.057076 2.083995 26 C 4.692372 8.702031 12.365269 6.453761 7.744204 27 C 4.963144 8.060666 11.000248 4.866840 6.836233 28 C 6.063410 9.975126 13.459814 7.382111 8.796683 29 C 6.277320 9.418914 12.211815 6.037396 8.005911 30 C 6.748412 10.301511 13.394099 7.206653 8.917439 31 C 8.171194 11.689859 14.646614 8.435521 10.172401 32 H 2.788439 2.392062 6.060898 3.296001 4.032905 33 H 3.236813 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297486 6.429553 3.339575 2.055346 35 H 4.386823 4.974417 6.910271 2.510474 5.181425 36 H 4.820700 3.960174 5.425539 3.092618 5.111942 37 H 3.909478 4.667602 7.042273 3.831247 5.900320 38 H 5.131429 4.526935 6.302762 0.971616 2.522105 39 H 6.390509 4.478961 4.486533 2.329451 3.892255 40 H 6.938965 2.573573 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648161 2.990835 5.848363 4.863904 2.123795 43 H 2.442501 6.799929 11.062956 6.058414 6.586831 44 H 7.925235 5.990237 6.566739 4.655621 3.121582 45 H 4.421343 8.664778 12.603415 6.928495 7.922018 46 H 4.892427 7.452369 10.082126 3.978397 6.234621 47 H 6.760321 10.823909 14.448647 8.405930 9.670272 48 H 7.097918 9.901323 12.328212 6.219003 8.363703 6 7 8 9 10 6 N 0.000000 7 N 5.204016 0.000000 8 N 7.028578 2.251488 0.000000 9 N 7.589603 10.927308 13.014659 0.000000 10 C 3.206187 2.955332 4.401940 10.344260 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578358 2.420361 3.594055 10.432477 1.543457 13 C 4.636149 3.281026 4.147212 11.760421 1.526419 14 C 2.980715 5.377093 6.881299 10.012137 2.539395 15 C 1.295252 4.924611 6.456298 8.845392 2.526145 16 C 5.505342 4.074053 4.245549 12.877122 2.557947 17 C 5.434152 3.598441 4.517655 12.113657 2.540579 18 C 1.375804 6.064863 7.816866 6.845028 4.389817 19 C 6.826869 4.960200 4.705576 14.159959 3.846170 20 C 6.768943 4.565539 4.953551 13.457556 3.829731 21 C 6.083422 2.197314 1.321092 12.484104 3.520770 22 C 2.309352 6.452583 7.902828 7.752256 4.739253 23 C 7.345178 5.140466 5.021248 14.397408 4.310279 24 C 2.448508 6.838696 8.751110 5.378752 5.505913 25 C 6.509617 1.320303 1.352112 12.077663 4.057655 26 C 3.734554 7.966536 9.785647 4.820137 6.773422 27 C 2.820570 6.749482 8.844562 4.820504 5.594732 28 C 4.865312 8.866004 10.773634 3.501919 7.877853 29 C 4.202025 7.786048 9.923359 3.501742 6.886316 30 C 5.056064 8.788689 10.840645 2.586256 7.930894 31 C 6.448530 9.942138 12.019701 1.159566 9.250683 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018106 2.715259 4.196050 9.465031 2.150614 34 H 3.977931 3.295398 3.911182 11.034263 2.194112 35 H 2.727927 5.317471 7.084602 9.207676 2.809729 36 H 4.013358 5.452003 6.765713 10.959800 2.750794 37 H 3.219151 6.383884 7.831068 10.050989 3.485419 38 H 3.790179 2.022802 4.123732 9.716960 1.926986 39 H 5.191718 3.547274 4.890939 11.395009 2.708223 40 H 7.568754 5.763578 5.187662 15.011000 4.704393 41 H 7.498585 5.172758 5.592532 13.845939 4.699424 42 H 6.386922 3.221634 2.148621 13.041270 3.915789 43 H 3.348711 7.281868 8.626979 7.722458 5.747006 44 H 7.239661 2.096558 2.144267 12.325538 4.891234 45 H 4.094920 8.303967 9.957197 5.620078 7.044810 46 H 2.438957 6.066069 8.218933 5.636973 4.839107 47 H 5.828522 9.780607 11.619414 3.483780 8.844219 48 H 4.828578 7.985795 10.188238 3.483552 7.230025 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838851 4.483990 17 C 3.538437 3.649087 1.392206 3.573110 4.871415 18 C 3.659987 4.400780 5.861078 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850044 5.816302 20 C 4.712493 4.803953 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432149 5.994420 5.376887 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155888 6.497124 24 C 4.919848 5.544382 6.993961 5.289873 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157109 26 C 6.148111 6.641923 8.275843 6.581951 4.716049 27 C 5.193733 5.855772 7.017973 5.293050 4.109125 28 C 7.334763 7.787343 9.377853 7.640417 5.960101 29 C 6.552107 7.126291 8.283915 6.557418 5.490833 30 C 7.512359 8.003386 9.385785 7.633681 6.287966 31 C 8.884062 9.332916 10.683623 8.931550 7.696393 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625514 34 H 2.715774 1.085481 2.893252 4.193746 3.015161 35 H 2.153209 4.161256 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718291 3.897200 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640803 6.466017 41 H 5.587652 5.716912 3.413998 5.323700 6.974765 42 H 4.944660 2.859096 3.758295 6.230449 5.516818 43 H 4.933402 5.329780 7.130539 5.814572 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011185 45 H 6.334658 6.773548 8.533608 6.910629 4.843367 46 H 4.539869 5.300324 6.186478 4.506399 3.702118 47 H 8.272127 8.666209 10.353241 8.623488 6.853538 48 H 7.012098 7.590905 8.540876 6.864686 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743600 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410795 4.182195 6.836703 4.138301 4.804044 22 C 6.631745 7.218618 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888033 7.715280 1.466499 9.231360 9.083572 25 C 4.525770 4.135533 7.347491 5.119592 4.766147 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091998 7.500430 2.474437 9.379338 8.864647 28 C 10.282388 10.051942 3.768524 11.633245 11.429355 29 C 9.407865 8.663136 3.750577 10.676652 10.014347 30 C 10.429542 9.877768 4.258803 11.740460 11.245544 31 C 11.772425 11.092410 5.685472 13.067293 12.448013 32 H 2.762491 3.830870 4.305378 3.980725 4.797098 33 H 4.117815 4.453453 3.631113 5.440121 5.704004 34 H 2.948164 4.200756 4.651279 4.234473 5.202707 35 H 4.557746 3.782408 4.045057 5.572967 4.940525 36 H 3.381208 2.936680 5.318397 4.156155 3.786680 37 H 4.560055 4.568753 4.300783 5.513560 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353320 4.695444 7.065961 4.017540 5.210524 43 H 7.544092 8.250251 2.210294 8.889739 9.512436 44 H 5.393300 4.648485 8.085410 5.858488 5.160679 45 H 9.206242 9.448572 2.733141 10.574160 10.794220 46 H 7.338507 6.552926 2.660273 8.577209 7.901462 47 H 11.206771 11.074432 4.640910 12.568377 12.452179 48 H 9.750507 8.750947 4.615154 10.960864 10.063892 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896523 2.531827 9.738165 0.000000 25 C 2.087154 7.657213 5.202265 8.122723 0.000000 26 C 8.912040 3.017853 11.033330 1.399103 9.211194 27 C 8.141816 3.764943 9.692284 1.398723 8.032304 28 C 9.995422 4.397584 12.129769 2.417553 10.092147 29 C 9.312829 4.943828 10.918477 2.418304 9.024443 30 C 10.181317 5.202190 12.082176 2.792498 10.010704 31 C 11.436611 6.605410 13.347100 4.219186 11.124055 32 H 4.767347 4.221306 4.829484 5.677520 5.908321 33 H 3.238307 3.780994 6.088313 4.662193 3.880042 34 H 2.642331 4.406374 5.187464 5.937641 4.126722 35 H 6.316112 4.846489 5.701577 4.826159 6.494174 36 H 5.972454 5.788613 4.296657 6.344201 6.424801 37 H 6.863818 4.692743 5.909572 5.329484 7.510079 38 H 3.744415 5.590440 5.040293 5.599664 3.221452 39 H 4.668033 7.182962 3.362981 7.318979 4.213235 40 H 4.590021 8.502952 2.156413 9.959697 5.817721 41 H 5.635116 9.354000 2.137026 9.740813 5.273938 42 H 1.077114 6.822411 4.895916 8.238604 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732729 1.077061 45 H 9.000400 2.719281 11.276683 2.156618 9.517771 46 H 7.565655 4.027283 8.792266 2.139469 7.354212 47 H 10.826305 5.055448 13.115513 3.397027 10.980746 48 H 9.686733 5.882198 11.069730 3.398080 9.186017 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702892 5.016376 6.812737 6.247579 7.052054 34 H 6.926223 6.456426 8.163932 7.768429 8.540138 35 H 6.178340 4.575615 7.103831 5.757316 6.927429 36 H 7.654059 6.268867 8.694935 7.498387 8.630629 37 H 6.517176 5.458816 7.590537 6.699452 7.673542 38 H 6.893244 5.305146 7.759363 6.383524 7.540684 39 H 8.694850 6.926551 9.576440 7.997233 9.270043 40 H 11.122620 10.213110 12.353225 11.537720 12.547857 41 H 11.112816 9.388842 12.037332 10.458822 11.743704 42 H 9.189158 8.637892 10.351413 9.863984 10.662949 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.824002 8.502873 10.603628 9.387352 10.406516 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370329 3.318742 0.000000 34 H 9.910137 2.561286 1.772633 0.000000 35 H 8.162877 3.051399 4.246084 4.686576 0.000000 36 H 9.899816 2.502468 4.719875 4.512883 1.770736 37 H 8.970864 2.478177 4.894822 4.821650 1.768291 38 H 8.713557 4.021779 2.544966 3.482256 3.454438 39 H 10.416555 4.278555 4.487975 4.651806 3.448766 40 H 13.901128 4.516159 6.118426 4.701613 6.455985 41 H 12.881686 5.766115 6.551620 6.204150 5.486879 42 H 11.964218 4.685928 3.630313 2.540547 6.708151 43 H 6.614303 5.154664 4.596273 5.166263 5.904622 44 H 11.432619 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858870 6.894046 6.664697 46 H 4.584586 5.546179 4.578826 5.999514 3.685688 47 H 2.667728 8.937566 7.673766 8.976749 8.131356 48 H 2.667348 8.015275 6.767207 8.330998 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061810 4.609113 2.381025 0.000000 40 H 4.977619 6.181686 5.966467 4.938707 0.000000 41 H 4.436654 6.201677 4.705752 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337542 4.233911 43 H 6.830302 5.665764 6.565526 8.234420 9.341184 44 H 7.102127 8.264602 3.738329 4.569017 6.585347 45 H 7.989619 6.769765 7.381897 9.192467 11.158711 46 H 5.410860 4.803002 4.450127 5.924931 9.460829 47 H 9.690209 8.521564 8.767012 10.624909 13.251730 48 H 7.718277 7.075596 6.509106 7.981503 11.877621 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392878 7.468905 0.000000 44 H 5.468203 4.156292 9.291945 0.000000 45 H 11.550355 9.158248 2.244294 10.207685 0.000000 46 H 8.378554 8.120911 4.776528 7.797420 4.282076 47 H 13.082079 11.137472 4.688803 11.499808 2.448288 48 H 10.402357 10.322901 6.323707 9.440928 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4003042610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604881159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000655 -0.000003245 -0.000002051 2 9 0.000000437 -0.000003349 -0.000000734 3 9 0.000000186 0.000000021 -0.000000504 4 8 -0.000000247 0.000001367 0.000000622 5 7 -0.000000422 -0.000001627 0.000002751 6 7 0.000000295 0.000000124 -0.000001398 7 7 -0.000000946 -0.000000126 0.000004014 8 7 -0.000001114 -0.000002106 0.000005030 9 7 -0.000000472 0.000004782 0.000000406 10 6 0.000000092 -0.000000294 0.000000064 11 6 0.000000472 -0.000000603 -0.000001877 12 6 -0.000000180 -0.000001823 0.000001375 13 6 0.000000148 -0.000000192 -0.000000135 14 6 0.000000616 0.000001032 -0.000003093 15 6 0.000000391 -0.000001057 -0.000001706 16 6 0.000000133 -0.000001747 -0.000000550 17 6 -0.000000202 0.000001411 0.000000058 18 6 0.000000416 -0.000000644 -0.000001343 19 6 0.000000191 -0.000001707 -0.000000781 20 6 -0.000000149 0.000001484 0.000000082 21 6 -0.000000616 -0.000002966 0.000003783 22 6 0.000000525 -0.000002475 -0.000001662 23 6 0.000000102 -0.000000055 -0.000000402 24 6 0.000000190 0.000000503 -0.000000987 25 6 -0.000000834 -0.000000679 0.000005155 26 6 0.000000124 -0.000000196 -0.000001066 27 6 -0.000000079 0.000002285 -0.000000460 28 6 0.000000063 0.000000887 -0.000000533 29 6 -0.000000303 0.000003422 -0.000000320 30 6 -0.000000205 0.000002712 -0.000000213 31 6 0.000000038 0.000003993 -0.000000070 32 1 0.000000619 -0.000001818 -0.000002357 33 1 -0.000000269 -0.000001641 0.000001636 34 1 0.000000043 -0.000003165 0.000000792 35 1 0.000000402 0.000002194 -0.000002573 36 1 0.000000591 0.000001329 -0.000003190 37 1 0.000000909 0.000000721 -0.000004421 38 1 -0.000000503 0.000001451 0.000001906 39 1 -0.000000261 0.000002612 0.000000472 40 1 0.000000433 -0.000002918 -0.000001018 41 1 -0.000000225 0.000002768 0.000000255 42 1 -0.000000425 -0.000004222 0.000003124 43 1 0.000000587 -0.000003409 -0.000001702 44 1 -0.000001398 0.000000452 0.000006212 45 1 0.000000407 -0.000001586 -0.000001350 46 1 -0.000000068 0.000002855 -0.000000562 47 1 0.000000167 0.000000382 -0.000000722 48 1 -0.000000313 0.000004865 0.000000046 ------------------------------------------------------------------- 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 0.000000282 RMS 0.000000042 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -1.59D-11 DEPred=-4.56D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00203 0.00334 0.00376 0.00628 Eigenvalues --- 0.00825 0.00999 0.01303 0.01443 0.01609 Eigenvalues --- 0.01729 0.01869 0.01942 0.02119 0.02123 Eigenvalues --- 0.02180 0.02189 0.02210 0.02229 0.02234 Eigenvalues --- 0.02239 0.02246 0.02257 0.02275 0.02286 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02503 Eigenvalues --- 0.02540 0.02606 0.02782 0.03258 0.04039 Eigenvalues --- 0.04939 0.05117 0.05185 0.05449 0.05660 Eigenvalues --- 0.05676 0.05754 0.06023 0.06457 0.06564 Eigenvalues --- 0.07558 0.08220 0.08654 0.09380 0.12567 Eigenvalues --- 0.14968 0.15210 0.15577 0.15951 0.15986 Eigenvalues --- 0.15993 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16027 0.16058 0.16080 0.16541 0.17170 Eigenvalues --- 0.18116 0.19786 0.20665 0.21908 0.22218 Eigenvalues --- 0.22683 0.22869 0.23157 0.23993 0.24133 Eigenvalues --- 0.24274 0.24529 0.24768 0.24989 0.25077 Eigenvalues --- 0.25254 0.25887 0.26668 0.27080 0.27871 Eigenvalues --- 0.28602 0.29475 0.29843 0.30336 0.32202 Eigenvalues --- 0.33215 0.33285 0.34256 0.34656 0.34978 Eigenvalues --- 0.35018 0.35053 0.35351 0.35405 0.35833 Eigenvalues --- 0.35936 0.35960 0.35987 0.36027 0.36069 Eigenvalues --- 0.36162 0.36333 0.36484 0.36538 0.36841 Eigenvalues --- 0.37790 0.41219 0.42116 0.42458 0.43015 Eigenvalues --- 0.43724 0.45096 0.45765 0.46401 0.46976 Eigenvalues --- 0.47246 0.47444 0.48040 0.48212 0.48377 Eigenvalues --- 0.48672 0.49855 0.50118 0.51517 0.52612 Eigenvalues --- 0.53583 0.53849 0.55985 0.57448 0.61804 Eigenvalues --- 0.65929 0.66475 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.83562651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60607 0.39393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 0.000122 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.258073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564364 2.599738 2 9 0 -3.557551 -0.955330 1.729919 3 9 0 -6.923242 -0.957193 -1.512712 4 8 0 -0.782807 0.323120 -1.210237 5 7 0 -2.190564 1.985934 0.815621 6 7 0 1.565214 -1.041309 0.233658 7 7 0 -1.982737 2.729276 -0.292217 8 7 0 -3.806411 3.454595 0.811106 9 7 0 8.667119 0.760846 -1.745555 10 6 0 -1.503994 -0.181530 -0.113306 11 6 0 -0.863004 -1.542937 0.272734 12 6 0 -1.380980 0.814008 1.059738 13 6 0 -2.968604 -0.394062 -0.487074 14 6 0 -0.774509 -2.470656 -0.935667 15 6 0 0.493460 -1.360915 0.887012 16 6 0 -3.929610 -0.773168 0.442972 17 6 0 -3.407212 -0.213245 -1.795953 18 6 0 2.658378 -0.932547 1.061910 19 6 0 -5.260543 -0.969115 0.133816 20 6 0 -4.733948 -0.399360 -2.159471 21 6 0 -3.286372 2.421576 1.449634 22 6 0 2.399050 -1.179710 2.382767 23 6 0 -5.637134 -0.774503 -1.182905 24 6 0 3.955793 -0.572924 0.480529 25 6 0 -2.976798 3.597032 -0.247034 26 6 0 5.120948 -0.528479 1.253785 27 6 0 4.037104 -0.265721 -0.881617 28 6 0 6.333030 -0.185113 0.687679 29 6 0 5.244486 0.078264 -1.459424 30 6 0 6.401156 0.120747 -0.675785 31 6 0 7.651188 0.474044 -1.265738 32 1 0 -1.516315 -1.984651 1.025783 33 1 0 -0.338662 1.115817 1.145278 34 1 0 -1.705269 0.377005 1.998957 35 1 0 -0.101526 -2.047618 -1.677076 36 1 0 -1.756189 -2.607046 -1.386152 37 1 0 -0.393813 -3.444325 -0.632742 38 1 0 -1.026858 1.259227 -1.300671 39 1 0 -2.679468 0.074691 -2.539637 40 1 0 -5.971750 -1.258861 0.891593 41 1 0 -5.066912 -0.258216 -3.176689 42 1 0 -3.653799 1.967909 2.354819 43 1 0 3.073762 -1.158449 3.221036 44 1 0 -3.098813 4.356377 -1.001068 45 1 0 5.085966 -0.768369 2.306867 46 1 0 3.137402 -0.300165 -1.477319 47 1 0 7.227798 -0.154440 1.292098 48 1 0 5.298396 0.314670 -2.512220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724078 4.673600 0.000000 4 O 4.518630 4.240065 6.279780 0.000000 5 N 4.941199 3.369811 6.039981 2.975035 0.000000 6 N 2.557699 5.337501 8.666647 3.075663 4.858884 7 N 5.852247 4.488362 6.283968 2.841158 1.350206 8 N 7.008590 4.511495 5.880361 4.799390 2.183562 9 N 9.328482 12.824458 15.686466 9.475192 11.222733 10 C 3.786640 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543366 2.883949 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411435 2.822541 14 C 3.954068 4.140880 6.358496 2.807248 4.993338 15 C 1.743266 4.157605 7.805712 2.977126 4.290744 16 C 5.210171 1.351978 3.580559 3.719853 3.282649 17 C 6.197011 3.606254 3.605018 2.741942 3.624491 18 C 2.533469 6.251761 9.921528 4.310581 5.664842 19 C 6.520932 2.334078 2.340035 4.850409 4.315315 20 C 7.351547 4.101265 2.349997 4.127291 4.583623 21 C 5.785884 3.399352 5.780865 4.212632 1.338862 22 C 1.710311 5.996470 10.105909 5.029154 5.791529 23 C 7.462313 3.583561 1.340232 4.976948 4.846954 24 C 3.971400 7.626109 11.066800 5.110373 6.666164 25 C 6.972005 4.996961 6.157705 4.057074 2.083995 26 C 4.692371 8.702026 12.365267 6.453755 7.744190 27 C 4.963144 8.060674 11.000255 4.866854 6.836258 28 C 6.063409 9.975123 13.459813 7.382108 8.796674 29 C 6.277320 9.418922 12.211823 6.037410 8.005936 30 C 6.748413 10.301514 13.394103 7.206658 8.917448 31 C 8.171194 11.689863 14.646619 8.435528 10.172412 32 H 2.788439 2.392061 6.060899 3.296001 4.032906 33 H 3.236807 3.872041 7.397228 2.524694 2.072516 34 H 3.184682 2.297486 6.429552 3.339575 2.055346 35 H 4.386824 4.974416 6.910271 2.510474 5.181424 36 H 4.820701 3.960173 5.425539 3.092618 5.111942 37 H 3.909481 4.667601 7.042273 3.831247 5.900320 38 H 5.131424 4.526936 6.302764 0.971616 2.522104 39 H 6.390508 4.478961 4.486533 2.329452 3.892253 40 H 6.938963 2.573573 2.603272 5.817687 4.983154 41 H 8.298897 5.180632 2.589083 4.749573 5.408154 42 H 5.648157 2.990834 5.848357 4.863902 2.123796 43 H 2.442501 6.799926 11.062955 6.058412 6.586828 44 H 7.925229 5.990239 6.566740 4.655620 3.121582 45 H 4.421342 8.664768 12.603409 6.928483 7.921988 46 H 4.892428 7.452383 10.082138 3.978424 6.234665 47 H 6.760320 10.823903 14.448644 8.405923 9.670253 48 H 7.097919 9.901335 12.328223 6.219025 8.363742 6 7 8 9 10 6 N 0.000000 7 N 5.204019 0.000000 8 N 7.028581 2.251488 0.000000 9 N 7.589604 10.927320 13.014674 0.000000 10 C 3.206188 2.955333 4.401939 10.344266 0.000000 11 C 2.479799 4.452502 5.824844 10.010202 1.553488 12 C 3.578361 2.420361 3.594055 10.432486 1.543457 13 C 4.636151 3.281027 4.147209 11.760426 1.526419 14 C 2.980714 5.377093 6.881297 10.012135 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505343 4.074055 4.245547 12.877127 2.557947 17 C 5.434154 3.598441 4.517650 12.113664 2.540580 18 C 1.375804 6.064862 7.816867 6.845028 4.389817 19 C 6.826870 4.960203 4.705574 14.159964 3.846170 20 C 6.768944 4.565540 4.953546 13.457562 3.829731 21 C 6.083425 2.197314 1.321092 12.484118 3.520769 22 C 2.309352 6.452578 7.902825 7.752256 4.739251 23 C 7.345179 5.140467 5.021244 14.397413 4.310279 24 C 2.448509 6.838698 8.751114 5.378753 5.505915 25 C 6.509619 1.320303 1.352112 12.077678 4.057655 26 C 3.734555 7.966520 9.785632 4.820137 6.773417 27 C 2.820570 6.749510 8.844591 4.820505 5.594744 28 C 4.865313 8.865993 10.773623 3.501919 7.877850 29 C 4.202025 7.786076 9.923389 3.501743 6.886328 30 C 5.056065 8.788698 10.840655 2.586256 7.930898 31 C 6.448531 9.942148 12.019714 1.159566 9.250688 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018110 2.715258 4.196050 9.465041 2.150614 34 H 3.977934 3.295398 3.911182 11.034271 2.194112 35 H 2.727926 5.317471 7.084600 9.207675 2.809729 36 H 4.013357 5.452004 6.765711 10.959799 2.750794 37 H 3.219149 6.383884 7.831067 10.050985 3.485419 38 H 3.790181 2.022802 4.123731 9.716969 1.926986 39 H 5.191720 3.547274 4.890933 11.395017 2.708223 40 H 7.568754 5.763581 5.187662 15.011004 4.704393 41 H 7.498587 5.172758 5.592525 13.845946 4.699424 42 H 6.386925 3.221634 2.148621 13.041283 3.915787 43 H 3.348711 7.281864 8.626976 7.722458 5.747004 44 H 7.239663 2.096558 2.144267 12.325553 4.891234 45 H 4.094922 8.303934 9.957163 5.620078 7.044799 46 H 2.438956 6.066119 8.218981 5.636973 4.839128 47 H 5.828524 9.780584 11.619392 3.483780 8.844212 48 H 4.828578 7.985839 10.188284 3.483553 7.230042 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838851 4.483989 17 C 3.538437 3.649087 1.392206 3.573111 4.871415 18 C 3.659987 4.400780 5.861079 4.259202 2.213811 19 C 4.436994 4.368967 2.443190 4.850044 5.816302 20 C 4.712493 4.803953 2.431744 4.633047 6.126291 21 C 4.793242 2.523255 3.432146 5.994419 5.376887 22 C 3.901945 4.473695 6.137177 4.769698 2.429278 23 C 5.049920 5.066326 2.783876 5.155889 6.497124 24 C 4.919849 5.544385 6.993963 5.289873 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148112 6.641912 8.275840 6.581958 4.716050 27 C 5.193734 5.855792 7.017983 5.293040 4.109125 28 C 7.334764 7.787336 9.377851 7.640423 5.960102 29 C 6.552107 7.126310 8.283925 6.557410 5.490833 30 C 7.512361 8.003392 9.385790 7.633680 6.287967 31 C 8.884063 9.332924 10.683628 8.931549 7.696394 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015161 35 H 2.153209 4.161256 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736639 39 H 3.718292 3.897200 2.125170 3.560953 4.885731 40 H 5.153928 5.039864 3.415770 5.640802 6.466017 41 H 5.587653 5.716912 3.413998 5.323702 6.974765 42 H 4.944659 2.859096 3.758291 6.230447 5.516818 43 H 4.933401 5.329777 7.130537 5.814573 3.485200 44 H 6.436095 4.443675 4.779939 7.212146 7.011184 45 H 6.334659 6.773525 8.533599 6.910642 4.843368 46 H 4.539870 5.300359 6.186494 4.506380 3.702118 47 H 8.272129 8.666195 10.353236 8.623497 6.853538 48 H 7.012098 7.590934 8.540890 6.864673 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743601 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410793 4.182190 6.836704 4.138298 4.804039 22 C 6.631743 7.218617 1.368577 7.985706 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888034 7.715282 1.466499 9.231361 9.083574 25 C 4.525771 4.135531 7.347491 5.119593 4.766145 26 C 9.090099 9.062549 2.502867 10.451022 10.430051 27 C 8.092006 7.500440 2.474438 9.379345 8.864656 28 C 10.282385 10.051941 3.768524 11.633244 11.429355 29 C 9.407873 8.663146 3.750577 10.676660 10.014356 30 C 10.429546 9.877773 4.258803 11.740464 11.245549 31 C 11.772430 11.092416 5.685473 13.067298 12.448019 32 H 2.762490 3.830870 4.305378 3.980725 4.797099 33 H 4.117815 4.453453 3.631114 5.440121 5.704004 34 H 2.948165 4.200755 4.651279 4.234473 5.202707 35 H 4.557746 3.782408 4.045058 5.572967 4.940525 36 H 3.381207 2.936681 5.318397 4.156155 3.786681 37 H 4.560055 4.568754 4.300783 5.513560 5.517199 38 H 3.949290 2.842457 4.895572 4.994733 4.151020 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353316 4.695439 7.065963 4.017535 5.210518 43 H 7.544090 8.250249 2.210294 8.889737 9.512434 44 H 5.393302 4.648483 8.085409 5.858490 5.160678 45 H 9.206234 9.448564 2.733141 10.574153 10.794214 46 H 7.338522 6.552942 2.660273 8.577222 7.901476 47 H 11.206765 11.074428 4.640910 12.568373 12.452176 48 H 9.750520 8.750962 4.615154 10.960876 10.063905 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761435 8.801049 0.000000 24 C 7.896527 2.531826 9.738167 0.000000 25 C 2.087154 7.657209 5.202265 8.122726 0.000000 26 C 8.912027 3.017852 11.033328 1.399103 9.211177 27 C 8.141843 3.764943 9.692291 1.398723 8.032333 28 C 9.995414 4.397583 12.129768 2.417553 10.092135 29 C 9.312855 4.943828 10.918486 2.418305 9.024473 30 C 10.181327 5.202190 12.082180 2.792498 10.010714 31 C 11.436623 6.605410 13.347106 4.219187 11.124068 32 H 4.767346 4.221305 4.829484 5.677520 5.908321 33 H 3.238308 3.780990 6.088313 4.662196 3.880041 34 H 2.642331 4.406371 5.187463 5.937644 4.126722 35 H 6.316110 4.846490 5.701577 4.826160 6.494172 36 H 5.972452 5.788614 4.296657 6.344201 6.424800 37 H 6.863817 4.692745 5.909572 5.329483 7.510078 38 H 3.744414 5.590436 5.040295 5.599666 3.221451 39 H 4.668028 7.182962 3.362981 7.318982 4.213231 40 H 4.590019 8.502950 2.156412 9.959698 5.817723 41 H 5.635111 9.353999 2.137026 9.740816 5.273935 42 H 1.077115 6.822409 4.895910 8.238609 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441053 44 H 3.128030 8.504416 5.727309 8.732732 1.077061 45 H 9.000370 2.719279 11.276676 2.156618 9.517736 46 H 7.565699 4.027285 8.792278 2.139469 7.354263 47 H 10.826286 5.055447 13.115510 3.397027 10.980722 48 H 9.686774 5.882199 11.069742 3.398080 9.186065 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118280 8.060078 7.492683 8.367460 33 H 5.702879 5.016401 6.812729 6.247602 7.052062 34 H 6.926213 6.456443 8.163925 7.768446 8.540143 35 H 6.178347 4.575606 7.103836 5.757308 6.927428 36 H 7.654066 6.268859 8.694940 7.498380 8.630628 37 H 6.517188 5.458799 7.590545 6.699437 7.673538 38 H 6.893233 5.305166 7.759355 6.383544 7.540690 39 H 8.694847 6.926561 9.576439 7.997245 9.270049 40 H 11.122617 10.213117 12.353223 11.537727 12.547860 41 H 11.112815 9.388851 12.037332 10.458831 11.743710 42 H 9.189147 8.637917 10.351406 9.864009 10.662959 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823984 8.502904 10.603615 9.387384 10.406526 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370338 3.318742 0.000000 34 H 9.910143 2.561287 1.772633 0.000000 35 H 8.162876 3.051399 4.246084 4.686577 0.000000 36 H 9.899816 2.502468 4.719875 4.512883 1.770736 37 H 8.970860 2.478177 4.894822 4.821651 1.768291 38 H 8.713565 4.021779 2.544965 3.482256 3.454438 39 H 10.416562 4.278556 4.487975 4.651806 3.448767 40 H 13.901132 4.516158 6.118426 4.701613 6.455984 41 H 12.881692 5.766116 6.551619 6.204149 5.486880 42 H 11.964229 4.685927 3.630315 2.540548 6.708149 43 H 6.614303 5.154663 4.596270 5.166260 5.904623 44 H 11.432632 6.842592 4.767228 5.174700 7.102948 45 H 4.570280 6.834518 5.858843 6.894024 6.664709 46 H 4.584586 5.546178 4.578868 5.999543 3.685668 47 H 2.667729 8.937567 7.673749 8.976736 8.131365 48 H 2.667348 8.015274 6.767240 8.331022 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061811 4.609115 2.381026 0.000000 40 H 4.977619 6.181685 5.966469 4.938707 0.000000 41 H 4.436656 6.201678 4.705753 2.493301 4.286134 42 H 6.206932 6.988941 4.556935 5.337537 4.233907 43 H 6.830303 5.665767 6.565522 8.234419 9.341182 44 H 7.102126 8.264601 3.738328 4.569013 6.585350 45 H 7.989631 6.769787 7.381876 9.192460 11.158704 46 H 5.410844 4.802970 4.450165 5.924949 9.460840 47 H 9.690217 8.521579 8.766998 10.624906 13.251725 48 H 7.718265 7.075572 6.509138 7.981520 11.877632 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392877 7.468904 0.000000 44 H 5.468200 4.156292 9.291940 0.000000 45 H 11.550350 9.158221 2.244289 10.207648 0.000000 46 H 8.378567 8.120951 4.776530 7.797473 4.282076 47 H 13.082077 11.137455 4.688801 11.499782 2.448287 48 H 10.402371 10.322938 6.323709 9.440980 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900780 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4001982717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3603821240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003261 -0.000002011 2 9 0.000000380 -0.000003324 -0.000000895 3 9 0.000000053 0.000000005 -0.000000543 4 8 -0.000000218 0.000001389 0.000000613 5 7 -0.000000608 -0.000001811 0.000003123 6 7 0.000000329 0.000000167 -0.000001376 7 7 -0.000000760 -0.000000252 0.000003898 8 7 -0.000000815 -0.000002239 0.000005027 9 7 -0.000000380 0.000004840 0.000000361 10 6 -0.000000036 -0.000000293 -0.000000001 11 6 0.000000428 -0.000000631 -0.000001835 12 6 -0.000000167 -0.000001789 0.000001326 13 6 -0.000000047 -0.000000233 -0.000000156 14 6 0.000000585 0.000001005 -0.000003101 15 6 0.000000477 -0.000001049 -0.000001708 16 6 0.000000347 -0.000001714 -0.000000525 17 6 -0.000000067 0.000001391 0.000000236 18 6 0.000000251 -0.000000698 -0.000001367 19 6 0.000000308 -0.000001702 -0.000000611 20 6 -0.000000049 0.000001520 -0.000000029 21 6 -0.000000567 -0.000002795 0.000003546 22 6 0.000000535 -0.000002468 -0.000001651 23 6 0.000000067 -0.000000058 -0.000000423 24 6 0.000000182 0.000000490 -0.000000979 25 6 -0.000001326 -0.000000411 0.000005292 26 6 0.000000327 -0.000000199 -0.000001015 27 6 0.000000003 0.000002368 -0.000000656 28 6 0.000000092 0.000000907 -0.000000770 29 6 -0.000000109 0.000003474 -0.000000177 30 6 -0.000000115 0.000002749 -0.000000277 31 6 -0.000000419 0.000003833 0.000000149 32 1 0.000000640 -0.000001811 -0.000002381 33 1 -0.000000218 -0.000001629 0.000001654 34 1 0.000000036 -0.000003154 0.000000780 35 1 0.000000418 0.000002205 -0.000002589 36 1 0.000000598 0.000001333 -0.000003186 37 1 0.000000912 0.000000718 -0.000004417 38 1 -0.000000514 0.000001414 0.000001895 39 1 -0.000000283 0.000002600 0.000000470 40 1 0.000000395 -0.000002918 -0.000001006 41 1 -0.000000247 0.000002758 0.000000230 42 1 -0.000000367 -0.000004188 0.000003048 43 1 0.000000600 -0.000003415 -0.000001681 44 1 -0.000001351 0.000000404 0.000006217 45 1 0.000000392 -0.000001631 -0.000001342 46 1 -0.000000083 0.000002881 -0.000000536 47 1 0.000000112 0.000000339 -0.000000726 48 1 -0.000000354 0.000004884 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000153 RMS 0.000000035 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -2.77D-11 DEPred=-1.26D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00236 0.00331 0.00350 0.00639 Eigenvalues --- 0.00815 0.00996 0.01281 0.01454 0.01609 Eigenvalues --- 0.01721 0.01869 0.01944 0.02120 0.02123 Eigenvalues --- 0.02181 0.02188 0.02209 0.02229 0.02233 Eigenvalues --- 0.02239 0.02244 0.02257 0.02278 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02499 Eigenvalues --- 0.02539 0.02608 0.02776 0.03265 0.04001 Eigenvalues --- 0.04927 0.05080 0.05180 0.05401 0.05610 Eigenvalues --- 0.05671 0.05745 0.06030 0.06422 0.06534 Eigenvalues --- 0.07540 0.08212 0.08673 0.09354 0.12515 Eigenvalues --- 0.14771 0.15214 0.15577 0.15943 0.15986 Eigenvalues --- 0.15991 0.16002 0.16002 0.16008 0.16016 Eigenvalues --- 0.16029 0.16058 0.16077 0.16543 0.17155 Eigenvalues --- 0.18000 0.19767 0.20447 0.21845 0.22190 Eigenvalues --- 0.22535 0.22861 0.23130 0.23938 0.24086 Eigenvalues --- 0.24283 0.24504 0.24770 0.24989 0.25074 Eigenvalues --- 0.25271 0.25892 0.26725 0.26926 0.27796 Eigenvalues --- 0.28572 0.29464 0.29785 0.30205 0.31989 Eigenvalues --- 0.33213 0.33261 0.34219 0.34660 0.34977 Eigenvalues --- 0.35012 0.35050 0.35338 0.35398 0.35830 Eigenvalues --- 0.35935 0.35951 0.35985 0.36031 0.36068 Eigenvalues --- 0.36164 0.36340 0.36479 0.36538 0.36853 Eigenvalues --- 0.37784 0.41250 0.42108 0.42525 0.43010 Eigenvalues --- 0.43733 0.44990 0.45526 0.46349 0.46938 Eigenvalues --- 0.47221 0.47438 0.48057 0.48201 0.48374 Eigenvalues --- 0.48657 0.49901 0.50076 0.51629 0.52535 Eigenvalues --- 0.53612 0.53866 0.56023 0.57394 0.61373 Eigenvalues --- 0.65891 0.66331 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.41068693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D105 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D107 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.510938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564363 2.599741 2 9 0 -3.557551 -0.955327 1.729920 3 9 0 -6.923241 -0.957195 -1.512713 4 8 0 -0.782806 0.323117 -1.210237 5 7 0 -2.190564 1.985935 0.815618 6 7 0 1.565214 -1.041309 0.233660 7 7 0 -1.982735 2.729275 -0.292222 8 7 0 -3.806410 3.454596 0.811100 9 7 0 8.667115 0.760851 -1.745557 10 6 0 -1.503993 -0.181530 -0.113306 11 6 0 -0.863005 -1.542937 0.272737 12 6 0 -1.380979 0.814009 1.059737 13 6 0 -2.968604 -0.394063 -0.487074 14 6 0 -0.774509 -2.470659 -0.935662 15 6 0 0.493460 -1.360915 0.887015 16 6 0 -3.929610 -0.773167 0.442973 17 6 0 -3.407210 -0.213248 -1.795953 18 6 0 2.658378 -0.932548 1.061912 19 6 0 -5.260543 -0.969114 0.133816 20 6 0 -4.733946 -0.399363 -2.159472 21 6 0 -3.286372 2.421578 1.449629 22 6 0 2.399051 -1.179709 2.382769 23 6 0 -5.637133 -0.774504 -1.182906 24 6 0 3.955792 -0.572924 0.480530 25 6 0 -2.976796 3.597031 -0.247040 26 6 0 5.120952 -0.528496 1.253782 27 6 0 4.037099 -0.265705 -0.881613 28 6 0 6.333032 -0.185128 0.687675 29 6 0 5.244481 0.078283 -1.459421 30 6 0 6.401154 0.120749 -0.675786 31 6 0 7.651185 0.474048 -1.265739 32 1 0 -1.516315 -1.984650 1.025787 33 1 0 -0.338661 1.115818 1.145277 34 1 0 -1.705270 0.377007 1.998957 35 1 0 -0.101527 -2.047622 -1.677071 36 1 0 -1.756189 -2.607049 -1.386147 37 1 0 -0.393813 -3.444327 -0.632735 38 1 0 -1.026857 1.259224 -1.300673 39 1 0 -2.679466 0.074686 -2.539638 40 1 0 -5.971751 -1.258858 0.891594 41 1 0 -5.066910 -0.258222 -3.176691 42 1 0 -3.653799 1.967913 2.354814 43 1 0 3.073763 -1.158447 3.221038 44 1 0 -3.098811 4.356376 -1.001075 45 1 0 5.085973 -0.768400 2.306860 46 1 0 3.137394 -0.300136 -1.477311 47 1 0 7.227804 -0.154469 1.292090 48 1 0 5.298387 0.314702 -2.512213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518631 4.240065 6.279779 0.000000 5 N 4.941201 3.369810 6.039981 2.975035 0.000000 6 N 2.557699 5.337501 8.666647 3.075662 4.858883 7 N 5.852249 4.488362 6.283969 2.841158 1.350206 8 N 7.008592 4.511494 5.880361 4.799390 2.183562 9 N 9.328481 12.824457 15.686463 9.475189 11.222729 10 C 3.786641 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543368 2.883949 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411435 2.822541 14 C 3.954067 4.140880 6.358495 2.807248 4.993338 15 C 1.743266 4.157606 7.805712 2.977126 4.290744 16 C 5.210172 1.351978 3.580559 3.719853 3.282649 17 C 6.197012 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251762 9.921528 4.310580 5.664842 19 C 6.520933 2.334078 2.340035 4.850409 4.315315 20 C 7.351548 4.101265 2.349997 4.127291 4.583623 21 C 5.785886 3.399351 5.780865 4.212632 1.338862 22 C 1.710311 5.996472 10.105910 5.029154 5.791531 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626109 11.066800 5.110372 6.666164 25 C 6.972007 4.996960 6.157706 4.057075 2.083995 26 C 4.692371 8.702029 12.365268 6.453758 7.744198 27 C 4.963144 8.060670 11.000250 4.866847 6.836246 28 C 6.063410 9.975125 13.459813 7.382109 8.796680 29 C 6.277320 9.418918 12.211818 6.037402 8.005924 30 C 6.748413 10.301513 13.394100 7.206655 8.917445 31 C 8.171194 11.689862 14.646616 8.435525 10.172408 32 H 2.788439 2.392061 6.060899 3.296001 4.032905 33 H 3.236809 3.872041 7.397228 2.524694 2.072516 34 H 3.184685 2.297486 6.429552 3.339575 2.055346 35 H 4.386824 4.974416 6.910270 2.510474 5.181424 36 H 4.820701 3.960173 5.425538 3.092619 5.111942 37 H 3.909480 4.667601 7.042273 3.831247 5.900320 38 H 5.131425 4.526936 6.302763 0.971616 2.522104 39 H 6.390508 4.478961 4.486533 2.329451 3.892254 40 H 6.938964 2.573573 2.603272 5.817686 4.983154 41 H 8.298898 5.180632 2.589083 4.749572 5.408154 42 H 5.648160 2.990833 5.848356 4.863902 2.123796 43 H 2.442501 6.799928 11.062956 6.058412 6.586829 44 H 7.925231 5.990239 6.566741 4.655621 3.121582 45 H 4.421342 8.664774 12.603412 6.928488 7.922004 46 H 4.892427 7.452376 10.082131 3.978410 6.234644 47 H 6.760320 10.823907 14.448645 8.405926 9.670264 48 H 7.097918 9.901329 12.328217 6.219014 8.363724 6 7 8 9 10 6 N 0.000000 7 N 5.204018 0.000000 8 N 7.028581 2.251488 0.000000 9 N 7.589604 10.927314 13.014668 0.000000 10 C 3.206188 2.955333 4.401939 10.344263 0.000000 11 C 2.479799 4.452502 5.824844 10.010202 1.553488 12 C 3.578361 2.420361 3.594055 10.432483 1.543457 13 C 4.636150 3.281028 4.147209 11.760423 1.526419 14 C 2.980715 5.377094 6.881297 10.012136 2.539395 15 C 1.295252 4.924611 6.456298 8.845392 2.526145 16 C 5.505343 4.074055 4.245547 12.877125 2.557947 17 C 5.434153 3.598442 4.517651 12.113660 2.540580 18 C 1.375804 6.064862 7.816867 6.845028 4.389817 19 C 6.826869 4.960203 4.705574 14.159961 3.846170 20 C 6.768943 4.565541 4.953546 13.457558 3.829731 21 C 6.083425 2.197314 1.321092 12.484113 3.520769 22 C 2.309352 6.452580 7.902827 7.752256 4.739252 23 C 7.345178 5.140468 5.021244 14.397410 4.310279 24 C 2.448509 6.838697 8.751113 5.378753 5.505914 25 C 6.509618 1.320303 1.352112 12.077671 4.057655 26 C 3.734554 7.966528 9.785641 4.820137 6.773419 27 C 2.820570 6.749496 8.844577 4.820504 5.594738 28 C 4.865312 8.865998 10.773630 3.501919 7.877852 29 C 4.202025 7.786062 9.923375 3.501743 6.886322 30 C 5.056065 8.788693 10.840652 2.586256 7.930896 31 C 6.448531 9.942143 12.019709 1.159566 9.250686 32 H 3.318611 4.916888 5.905592 10.905062 2.132821 33 H 3.018109 2.715258 4.196050 9.465037 2.150614 34 H 3.977934 3.295398 3.911182 11.034269 2.194112 35 H 2.727927 5.317471 7.084600 9.207676 2.809728 36 H 4.013357 5.452004 6.765711 10.959799 2.750794 37 H 3.219149 6.383884 7.831067 10.050986 3.485419 38 H 3.790180 2.022802 4.123731 9.716964 1.926986 39 H 5.191718 3.547275 4.890934 11.395012 2.708223 40 H 7.568754 5.763581 5.187661 15.011002 4.704393 41 H 7.498586 5.172759 5.592526 13.845942 4.699424 42 H 6.386925 3.221634 2.148621 13.041280 3.915787 43 H 3.348711 7.281865 8.626978 7.722458 5.747005 44 H 7.239662 2.096558 2.144267 12.325545 4.891234 45 H 4.094921 8.303950 9.957182 5.620078 7.044805 46 H 2.438957 6.066094 8.218957 5.636973 4.839118 47 H 5.828523 9.780595 11.619405 3.483780 8.844216 48 H 4.828578 7.985817 10.188262 3.483553 7.230034 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838850 4.483990 17 C 3.538437 3.649087 1.392206 3.573111 4.871415 18 C 3.659987 4.400781 5.861078 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850044 5.816302 20 C 4.712493 4.803953 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432146 5.994418 5.376887 22 C 3.901945 4.473696 6.137178 4.769698 2.429279 23 C 5.049920 5.066326 2.783876 5.155888 6.497124 24 C 4.919848 5.544384 6.993962 5.289873 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641918 8.275841 6.581954 4.716049 27 C 5.193733 5.855783 7.017978 5.293045 4.109125 28 C 7.334764 7.787341 9.377852 7.640420 5.960102 29 C 6.552107 7.126301 8.283920 6.557413 5.490833 30 C 7.512360 8.003390 9.385787 7.633681 6.287967 31 C 8.884063 9.332921 10.683625 8.931550 7.696393 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015162 35 H 2.153209 4.161256 3.517170 1.086993 2.720315 36 H 2.163795 4.222176 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736639 39 H 3.718292 3.897200 2.125170 3.560952 4.885730 40 H 5.153928 5.039864 3.415770 5.640801 6.466017 41 H 5.587653 5.716912 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758290 6.230446 5.516818 43 H 4.933402 5.329778 7.130538 5.814573 3.485201 44 H 6.436095 4.443675 4.779939 7.212147 7.011184 45 H 6.334658 6.773537 8.533604 6.910636 4.843368 46 H 4.539869 5.300343 6.186486 4.506389 3.702118 47 H 8.272128 8.666203 10.353238 8.623493 6.853538 48 H 7.012098 7.590920 8.540883 6.864679 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743600 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410793 4.182191 6.836705 4.138298 4.804039 22 C 6.631744 7.218618 1.368577 7.985708 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888033 7.715280 1.466499 9.231361 9.083572 25 C 4.525771 4.135532 7.347491 5.119593 4.766146 26 C 9.090101 9.062550 2.502867 10.451024 10.430052 27 C 8.092002 7.500435 2.474438 9.379341 8.864651 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407869 8.663141 3.750577 10.676656 10.014351 30 C 10.429544 9.877770 4.258803 11.740462 11.245546 31 C 11.772427 11.092413 5.685473 13.067295 12.448015 32 H 2.762491 3.830870 4.305378 3.980725 4.797099 33 H 4.117815 4.453453 3.631115 5.440121 5.704004 34 H 2.948164 4.200755 4.651280 4.234473 5.202707 35 H 4.557745 3.782407 4.045058 5.572966 4.940524 36 H 3.381207 2.936681 5.318397 4.156154 3.786680 37 H 4.560055 4.568753 4.300783 5.513560 5.517198 38 H 3.949289 2.842457 4.895572 4.994732 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353316 4.695438 7.065964 4.017535 5.210517 43 H 7.544092 8.250250 2.210294 8.889739 9.512435 44 H 5.393302 4.648484 8.085409 5.858490 5.160679 45 H 9.206238 9.448568 2.733141 10.574157 10.794217 46 H 7.338514 6.552933 2.660273 8.577215 7.901468 47 H 11.206768 11.074429 4.640910 12.568375 12.452177 48 H 9.750513 8.750954 4.615154 10.960870 10.063898 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896527 2.531826 9.738166 0.000000 25 C 2.087154 7.657211 5.202265 8.122725 0.000000 26 C 8.912036 3.017853 11.033329 1.399103 9.211186 27 C 8.141831 3.764943 9.692287 1.398723 8.032318 28 C 9.995420 4.397584 12.129769 2.417553 10.092141 29 C 9.312843 4.943828 10.918481 2.418305 9.024458 30 C 10.181324 5.202190 12.082177 2.792498 10.010710 31 C 11.436619 6.605410 13.347103 4.219187 11.124062 32 H 4.767346 4.221306 4.829484 5.677520 5.908321 33 H 3.238308 3.780992 6.088313 4.662196 3.880041 34 H 2.642331 4.406374 5.187463 5.937644 4.126722 35 H 6.316110 4.846490 5.701576 4.826160 6.494172 36 H 5.972452 5.788613 4.296656 6.344201 6.424801 37 H 6.863816 4.692744 5.909572 5.329483 7.510079 38 H 3.744414 5.590437 5.040294 5.599665 3.221451 39 H 4.668028 7.182961 3.362981 7.318980 4.213232 40 H 4.590019 8.502952 2.156413 9.959698 5.817723 41 H 5.635111 9.353999 2.137026 9.740814 5.273937 42 H 1.077115 6.822412 4.895909 8.238609 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441055 44 H 3.128030 8.504418 5.727310 8.732730 1.077061 45 H 9.000387 2.719280 11.276680 2.156618 9.517754 46 H 7.565678 4.027284 8.792271 2.139469 7.354237 47 H 10.826298 5.055448 13.115511 3.397027 10.980734 48 H 9.686755 5.882199 11.069735 3.398080 9.186041 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367459 33 H 5.702886 5.016390 6.812735 6.247592 7.052060 34 H 6.926220 6.456436 8.163930 7.768439 8.540142 35 H 6.178343 4.575610 7.103834 5.757312 6.927428 36 H 7.654063 6.268863 8.694937 7.498384 8.630628 37 H 6.517181 5.458806 7.590541 6.699444 7.673539 38 H 6.893238 5.305155 7.759359 6.383533 7.540687 39 H 8.694848 6.926555 9.576439 7.997238 9.270045 40 H 11.122619 10.213114 12.353224 11.537723 12.547859 41 H 11.112815 9.388846 12.037331 10.458825 11.743706 42 H 9.189156 8.637906 10.351412 9.863999 10.662956 43 H 2.908250 4.307754 4.241239 5.305489 5.281393 44 H 9.823993 8.502888 10.603622 9.387368 10.406521 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370336 3.318741 0.000000 34 H 9.910142 2.561286 1.772633 0.000000 35 H 8.162877 3.051399 4.246084 4.686577 0.000000 36 H 9.899816 2.502468 4.719876 4.512883 1.770736 37 H 8.970862 2.478177 4.894822 4.821651 1.768291 38 H 8.713561 4.021779 2.544965 3.482256 3.454438 39 H 10.416557 4.278556 4.487975 4.651806 3.448766 40 H 13.901130 4.516158 6.118426 4.701613 6.455983 41 H 12.881688 5.766116 6.551619 6.204149 5.486879 42 H 11.964227 4.685926 3.630315 2.540547 6.708149 43 H 6.614303 5.154663 4.596271 5.166262 5.904623 44 H 11.432626 6.842592 4.767228 5.174700 7.102948 45 H 4.570280 6.834516 5.858857 6.894037 6.664703 46 H 4.584586 5.546179 4.578848 5.999530 3.685678 47 H 2.667729 8.937566 7.673759 8.976744 8.131361 48 H 2.667348 8.015275 6.767225 8.331011 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935391 4.792732 0.000000 39 H 3.061811 4.609115 2.381025 0.000000 40 H 4.977618 6.181685 5.966468 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206931 6.988941 4.556935 5.337536 4.233906 43 H 6.830303 5.665766 6.565523 8.234419 9.341184 44 H 7.102127 8.264602 3.738328 4.569015 6.585350 45 H 7.989625 6.769776 7.381886 9.192463 11.158708 46 H 5.410852 4.802986 4.450146 5.924939 9.460834 47 H 9.690213 8.521571 8.767004 10.624907 13.251728 48 H 7.718271 7.075583 6.509122 7.981510 11.877626 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392877 7.468907 0.000000 44 H 5.468202 4.156292 9.291942 0.000000 45 H 11.550352 9.158238 2.244292 10.207666 0.000000 46 H 8.378559 8.120932 4.776529 7.797446 4.282076 47 H 13.082077 11.137467 4.688802 11.499795 2.448287 48 H 10.402363 10.322921 6.323708 9.440954 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900779 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002644972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604483494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2080 121. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000639 -0.000003268 -0.000001957 2 9 0.000000346 -0.000003317 -0.000000971 3 9 -0.000000015 -0.000000007 -0.000000561 4 8 -0.000000188 0.000001388 0.000000634 5 7 -0.000000696 -0.000001967 0.000003422 6 7 0.000000384 0.000000154 -0.000001369 7 7 -0.000000583 -0.000000319 0.000003824 8 7 -0.000000603 -0.000002362 0.000004979 9 7 -0.000000425 0.000004817 0.000000386 10 6 -0.000000135 -0.000000329 -0.000000020 11 6 0.000000367 -0.000000607 -0.000001839 12 6 -0.000000181 -0.000001768 0.000001288 13 6 -0.000000171 -0.000000249 -0.000000158 14 6 0.000000585 0.000001001 -0.000003102 15 6 0.000000525 -0.000001042 -0.000001746 16 6 0.000000477 -0.000001686 -0.000000555 17 6 0.000000026 0.000001383 0.000000370 18 6 0.000000178 -0.000000668 -0.000001394 19 6 0.000000376 -0.000001715 -0.000000515 20 6 0.000000006 0.000001551 -0.000000096 21 6 -0.000000553 -0.000002695 0.000003389 22 6 0.000000550 -0.000002488 -0.000001669 23 6 0.000000027 -0.000000063 -0.000000416 24 6 0.000000157 0.000000493 -0.000000977 25 6 -0.000001708 -0.000000187 0.000005391 26 6 0.000000326 -0.000000176 -0.000001008 27 6 -0.000000003 0.000002341 -0.000000656 28 6 0.000000089 0.000000924 -0.000000697 29 6 -0.000000177 0.000003434 -0.000000220 30 6 -0.000000184 0.000002720 -0.000000234 31 6 -0.000000232 0.000003898 0.000000057 32 1 0.000000653 -0.000001804 -0.000002385 33 1 -0.000000206 -0.000001614 0.000001651 34 1 0.000000052 -0.000003148 0.000000762 35 1 0.000000425 0.000002206 -0.000002593 36 1 0.000000615 0.000001338 -0.000003176 37 1 0.000000916 0.000000716 -0.000004417 38 1 -0.000000498 0.000001416 0.000001887 39 1 -0.000000308 0.000002596 0.000000464 40 1 0.000000373 -0.000002924 -0.000001009 41 1 -0.000000268 0.000002761 0.000000212 42 1 -0.000000330 -0.000004177 0.000003003 43 1 0.000000595 -0.000003415 -0.000001677 44 1 -0.000001312 0.000000379 0.000006209 45 1 0.000000386 -0.000001597 -0.000001335 46 1 -0.000000071 0.000002846 -0.000000538 47 1 0.000000114 0.000000376 -0.000000723 48 1 -0.000000338 0.000004851 0.000000086 ------------------------------------------------------------------- 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 0.000000357 RMS 0.000000059 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= -1.32D-11 DEPred=-6.51D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00218 0.00338 0.00385 0.00626 Eigenvalues --- 0.00820 0.00996 0.01298 0.01445 0.01609 Eigenvalues --- 0.01719 0.01869 0.01945 0.02120 0.02123 Eigenvalues --- 0.02180 0.02189 0.02210 0.02228 0.02234 Eigenvalues --- 0.02239 0.02245 0.02257 0.02277 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02540 0.02609 0.02783 0.03266 0.04036 Eigenvalues --- 0.04930 0.05124 0.05182 0.05423 0.05646 Eigenvalues --- 0.05675 0.05750 0.06034 0.06446 0.06554 Eigenvalues --- 0.07574 0.08229 0.08616 0.09384 0.12504 Eigenvalues --- 0.14909 0.15266 0.15580 0.15953 0.15987 Eigenvalues --- 0.15996 0.16002 0.16002 0.16011 0.16017 Eigenvalues --- 0.16028 0.16060 0.16083 0.16525 0.17170 Eigenvalues --- 0.18084 0.19755 0.20687 0.21921 0.22205 Eigenvalues --- 0.22695 0.22884 0.23125 0.24008 0.24070 Eigenvalues --- 0.24291 0.24581 0.24770 0.24996 0.25078 Eigenvalues --- 0.25291 0.25880 0.26726 0.27075 0.27938 Eigenvalues --- 0.28628 0.29472 0.29898 0.30463 0.32162 Eigenvalues --- 0.33224 0.33341 0.34247 0.34658 0.34974 Eigenvalues --- 0.35013 0.35052 0.35354 0.35412 0.35835 Eigenvalues --- 0.35935 0.35953 0.35987 0.36031 0.36067 Eigenvalues --- 0.36165 0.36345 0.36495 0.36553 0.36838 Eigenvalues --- 0.37815 0.41205 0.42136 0.42525 0.43010 Eigenvalues --- 0.43761 0.45120 0.45731 0.46417 0.46949 Eigenvalues --- 0.47138 0.47450 0.47990 0.48198 0.48376 Eigenvalues --- 0.48639 0.49791 0.50135 0.51695 0.52673 Eigenvalues --- 0.53632 0.53838 0.55992 0.57443 0.61825 Eigenvalues --- 0.65888 0.66418 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.04817734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58580 0.41420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 -0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 -0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 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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 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000010 0.000004 NO Predicted change in Energy=-4.006174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564379 2.599735 2 9 0 -3.557547 -0.955319 1.729923 3 9 0 -6.923248 -0.957188 -1.512698 4 8 0 -0.782809 0.323110 -1.210246 5 7 0 -2.190555 1.985934 0.815613 6 7 0 1.565212 -1.041312 0.233657 7 7 0 -1.982732 2.729271 -0.292230 8 7 0 -3.806395 3.454602 0.811104 9 7 0 8.667113 0.760870 -1.745544 10 6 0 -1.503993 -0.181534 -0.113312 11 6 0 -0.863007 -1.542942 0.272731 12 6 0 -1.380972 0.814006 1.059729 13 6 0 -2.968605 -0.394063 -0.487074 14 6 0 -0.774512 -2.470664 -0.935669 15 6 0 0.493458 -1.360922 0.887009 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407216 -0.213252 -1.795953 18 6 0 2.658375 -0.932553 1.061910 19 6 0 -5.260544 -0.969106 0.133825 20 6 0 -4.733953 -0.399365 -2.159467 21 6 0 -3.286356 2.421583 1.449632 22 6 0 2.399048 -1.179723 2.382766 23 6 0 -5.637138 -0.774500 -1.182896 24 6 0 3.955790 -0.572924 0.480531 25 6 0 -2.976788 3.597032 -0.247042 26 6 0 5.120946 -0.528486 1.253787 27 6 0 4.037100 -0.265710 -0.881612 28 6 0 6.333026 -0.185114 0.687683 29 6 0 5.244481 0.078282 -1.459417 30 6 0 6.401151 0.120758 -0.675779 31 6 0 7.651183 0.474062 -1.265729 32 1 0 -1.516318 -1.984654 1.025780 33 1 0 -0.338653 1.115812 1.145263 34 1 0 -1.705259 0.377006 1.998951 35 1 0 -0.101527 -2.047628 -1.677077 36 1 0 -1.756192 -2.607051 -1.386155 37 1 0 -0.393820 -3.444333 -0.632742 38 1 0 -1.026858 1.259217 -1.300683 39 1 0 -2.679473 0.074678 -2.539641 40 1 0 -5.971750 -1.258846 0.891606 41 1 0 -5.066920 -0.258226 -3.176685 42 1 0 -3.653778 1.967921 2.354821 43 1 0 3.073759 -1.158465 3.221035 44 1 0 -3.098806 4.356375 -1.001078 45 1 0 5.085965 -0.768386 2.306866 46 1 0 3.137397 -0.300148 -1.477313 47 1 0 7.227796 -0.154447 1.292101 48 1 0 5.298390 0.314698 -2.512210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724074 4.673601 0.000000 4 O 4.518637 4.240064 6.279780 0.000000 5 N 4.941204 3.369807 6.039982 2.975036 0.000000 6 N 2.557699 5.337496 8.666648 3.075663 4.858875 7 N 5.852255 4.488357 6.283966 2.841158 1.350206 8 N 7.008593 4.511491 5.880367 4.799393 2.183562 9 N 9.328481 12.824448 15.686468 9.475188 11.222711 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543372 2.883947 6.361709 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140885 6.358500 2.807246 4.993338 15 C 1.743265 4.157602 7.805711 2.977129 4.290742 16 C 5.210168 1.351978 3.580559 3.719853 3.282647 17 C 6.197011 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251755 9.921528 4.310583 5.664834 19 C 6.520928 2.334078 2.340035 4.850409 4.315313 20 C 7.351546 4.101264 2.349997 4.127291 4.583626 21 C 5.785886 3.399349 5.780871 4.212634 1.338861 22 C 1.710311 5.996464 10.105907 5.029160 5.791528 23 C 7.462310 3.583561 1.340232 4.976948 4.846955 24 C 3.971400 7.626102 11.066801 5.110374 6.666152 25 C 6.972012 4.996956 6.157706 4.057077 2.083995 26 C 4.692371 8.702019 12.365267 6.453758 7.744181 27 C 4.963144 8.060666 11.000256 4.866850 6.836238 28 C 6.063409 9.975115 13.459813 7.382109 8.796661 29 C 6.277320 9.418913 12.211825 6.037404 8.005914 30 C 6.748413 10.301505 13.394104 7.206656 8.917429 31 C 8.171194 11.689854 14.646620 8.435524 10.172391 32 H 2.788438 2.392063 6.060895 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524693 2.072516 34 H 3.184683 2.297485 6.429554 3.339575 2.055346 35 H 4.386821 4.974421 6.910279 2.510473 5.181425 36 H 4.820699 3.960182 5.425544 3.092614 5.111943 37 H 3.909476 4.667606 7.042275 3.831246 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522106 39 H 6.390510 4.478960 4.486533 2.329452 3.892258 40 H 6.938958 2.573574 2.603272 5.817686 4.983152 41 H 8.298896 5.180632 2.589083 4.749573 5.408158 42 H 5.648156 2.990834 5.848367 4.863905 2.123795 43 H 2.442501 6.799919 11.062952 6.058418 6.586828 44 H 7.925237 5.990234 6.566739 4.655623 3.121583 45 H 4.421342 8.664762 12.603409 6.928488 7.921985 46 H 4.892428 7.452375 10.082139 3.978415 6.234641 47 H 6.760320 10.823895 14.448644 8.405925 9.670242 48 H 7.097919 9.901326 12.328226 6.219016 8.363715 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589604 10.927301 13.014647 0.000000 10 C 3.206185 2.955332 4.401941 10.344259 0.000000 11 C 2.479799 4.452501 5.824845 10.010202 1.553488 12 C 3.578351 2.420361 3.594055 10.432468 1.543457 13 C 4.636149 3.281025 4.147214 11.760423 1.526419 14 C 2.980718 5.377093 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456296 8.845393 2.526145 16 C 5.505341 4.074051 4.245548 12.877122 2.557947 17 C 5.434155 3.598441 4.517659 12.113664 2.540579 18 C 1.375804 6.064859 7.816858 6.845028 4.389816 19 C 6.826868 4.960199 4.705576 14.159960 3.846170 20 C 6.768945 4.565540 4.953556 13.457564 3.829731 21 C 6.083415 2.197314 1.321092 12.484091 3.520771 22 C 2.309352 6.452582 7.902822 7.752256 4.739252 23 C 7.345179 5.140465 5.021250 14.397414 4.310279 24 C 2.448509 6.838690 8.751100 5.378753 5.505912 25 C 6.509613 1.320303 1.352112 12.077655 4.057656 26 C 3.734555 7.966516 9.785620 4.820137 6.773415 27 C 2.820570 6.749492 8.844569 4.820504 5.594737 28 C 4.865313 8.865985 10.773608 3.501919 7.877847 29 C 4.202025 7.786056 9.923364 3.501742 6.886321 30 C 5.056065 8.788683 10.840633 2.586256 7.930893 31 C 6.448531 9.942131 12.019689 1.159566 9.250682 32 H 3.318611 4.916887 5.905594 10.905063 2.132820 33 H 3.018097 2.715259 4.196050 9.465018 2.150614 34 H 3.977922 3.295398 3.911182 11.034250 2.194112 35 H 2.727929 5.317471 7.084605 9.207681 2.809730 36 H 4.013359 5.452002 6.765716 10.959805 2.750793 37 H 3.219156 6.383884 7.831070 10.050998 3.485419 38 H 3.790180 2.022803 4.123734 9.716960 1.926986 39 H 5.191721 3.547277 4.890944 11.395019 2.708223 40 H 7.568752 5.763576 5.187661 15.010999 4.704393 41 H 7.498588 5.172759 5.592537 13.845951 4.699424 42 H 6.386914 3.221634 2.148621 13.041254 3.915790 43 H 3.348711 7.281869 8.626973 7.722457 5.747006 44 H 7.239658 2.096558 2.144267 12.325531 4.891235 45 H 4.094922 8.303937 9.957157 5.620078 7.044800 46 H 2.438956 6.066096 8.218956 5.636973 4.839119 47 H 5.828523 9.780580 11.619378 3.483780 8.844210 48 H 4.828578 7.985813 10.188254 3.483553 7.230033 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876392 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838855 4.483988 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400772 5.861077 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816300 20 C 4.712492 4.803954 2.431744 4.633048 6.126290 21 C 4.793243 2.523255 3.432151 5.994422 5.376884 22 C 3.901945 4.473693 6.137177 4.769698 2.429278 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919849 5.544373 6.993961 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157109 26 C 6.148112 6.641903 8.275839 6.581960 4.716049 27 C 5.193734 5.855774 7.017979 5.293048 4.109125 28 C 7.334765 7.787325 9.377849 7.640426 5.960102 29 C 6.552107 7.126290 8.283921 6.557417 5.490833 30 C 7.512361 8.003376 9.385787 7.633686 6.287967 31 C 8.884063 9.332906 10.683625 8.931555 7.696394 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756185 3.736642 39 H 3.718290 3.897201 2.125170 3.560950 4.885731 40 H 5.153928 5.039864 3.415770 5.640808 6.466015 41 H 5.587652 5.716913 3.413998 5.323702 6.974765 42 H 4.944660 2.859096 3.758297 6.230451 5.516813 43 H 4.933401 5.329777 7.130537 5.814572 3.485200 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334659 6.773521 8.533599 6.910642 4.843368 46 H 4.539870 5.300338 6.186490 4.506390 3.702118 47 H 8.272129 8.666186 10.353235 8.623500 6.853538 48 H 7.012099 7.590911 8.540886 6.864682 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743602 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410795 4.182198 6.836694 4.138301 4.804048 22 C 6.631739 7.218618 1.368577 7.985702 8.492381 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715283 1.466499 9.231358 9.083575 25 C 4.525768 4.135536 7.347487 5.119591 4.766149 26 C 9.090095 9.062551 2.502867 10.451019 10.430053 27 C 8.092001 7.500440 2.474438 9.379342 8.864657 28 C 10.282381 10.051943 3.768524 11.633240 11.429357 29 C 9.407868 8.663146 3.750577 10.676657 10.014358 30 C 10.429541 9.877774 4.258803 11.740460 11.245551 31 C 11.772424 11.092417 5.685473 13.067294 12.448021 32 H 2.762489 3.830866 4.305378 3.980723 4.797094 33 H 4.117815 4.453453 3.631105 5.440120 5.704005 34 H 2.948165 4.200757 4.651267 4.234474 5.202709 35 H 4.557752 3.782413 4.045059 5.572974 4.940531 36 H 3.381215 2.936679 5.318399 4.156163 3.786681 37 H 4.560058 4.568752 4.300788 5.513563 5.517198 38 H 3.949288 2.842457 4.895574 4.994731 4.151019 39 H 3.343303 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353321 4.695448 7.065949 4.017542 5.210529 43 H 7.544086 8.250251 2.210294 8.889732 9.512434 44 H 5.393299 4.648487 8.085407 5.858486 5.160681 45 H 9.206230 9.448567 2.733141 10.574150 10.794216 46 H 7.338517 6.552941 2.660273 8.577219 7.901477 47 H 11.206761 11.074430 4.640910 12.568369 12.452178 48 H 9.750514 8.750961 4.615154 10.960874 10.063907 21 22 23 24 25 21 C 0.000000 22 C 6.794406 0.000000 23 C 4.761441 8.801047 0.000000 24 C 7.896512 2.531826 9.738166 0.000000 25 C 2.087154 7.657211 5.202266 8.122717 0.000000 26 C 8.912014 3.017852 11.033328 1.399103 9.211172 27 C 8.141820 3.764943 9.692291 1.398723 8.032314 28 C 9.995396 4.397583 12.129768 2.417553 10.092125 29 C 9.312830 4.943828 10.918486 2.418305 9.024451 30 C 10.181305 5.202190 12.082180 2.792498 10.010697 31 C 11.436598 6.605410 13.347106 4.219187 11.124047 32 H 4.767348 4.221305 4.829481 5.677520 5.908322 33 H 3.238307 3.780991 6.088313 4.662181 3.880042 34 H 2.642331 4.406365 5.187465 5.937629 4.126722 35 H 6.316114 4.846489 5.701584 4.826162 6.494175 36 H 5.972457 5.788613 4.296662 6.344204 6.424801 37 H 6.863819 4.692745 5.909574 5.329490 7.510080 38 H 3.744417 5.590443 5.040294 5.599665 3.221454 39 H 4.668037 7.182965 3.362981 7.318985 4.213239 40 H 4.590021 8.502945 2.156413 9.959694 5.817719 41 H 5.635121 9.354000 2.137026 9.740819 5.273942 42 H 1.077114 6.822400 4.895920 8.238590 3.143566 43 H 7.510372 1.076282 9.768407 2.937890 8.441057 44 H 3.128030 8.504420 5.727308 8.732724 1.077061 45 H 9.000361 2.719280 11.276676 2.156618 9.517737 46 H 7.565674 4.027284 8.792278 2.139469 7.354240 47 H 10.826270 5.055447 13.115510 3.397027 10.980714 48 H 9.686745 5.882199 11.069743 3.398080 9.186038 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702869 5.016377 6.812715 6.247577 7.052041 34 H 6.926201 6.456424 8.163910 7.768425 8.540125 35 H 6.178348 4.575612 7.103839 5.757315 6.927433 36 H 7.654067 6.268865 8.694943 7.498387 8.630633 37 H 6.517192 5.458812 7.590552 6.699451 7.673550 38 H 6.893236 5.305157 7.759355 6.383534 7.540684 39 H 8.694851 6.926563 9.576443 7.997246 9.270051 40 H 11.122612 10.213114 12.353218 11.537723 12.547856 41 H 11.112818 9.388854 12.037336 10.458835 11.743714 42 H 9.189130 8.637893 10.351385 9.863983 10.662933 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823981 8.502887 10.603608 9.387363 10.406510 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370316 3.318744 0.000000 34 H 9.910123 2.561289 1.772633 0.000000 35 H 8.162882 3.051399 4.246079 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512885 1.770736 37 H 8.970873 2.478177 4.894821 4.821650 1.768291 38 H 8.713557 4.021779 2.544965 3.482256 3.454438 39 H 10.416564 4.278552 4.487976 4.651808 3.448769 40 H 13.901128 4.516157 6.118425 4.701614 6.455992 41 H 12.881697 5.766111 6.551620 6.204151 5.486886 42 H 11.964202 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154662 4.596273 5.166254 5.904621 44 H 11.432613 6.842592 4.767229 5.174700 7.102951 45 H 4.570280 6.834517 5.858839 6.894016 6.664708 46 H 4.584586 5.546179 4.578840 5.999522 3.685678 47 H 2.667728 8.937567 7.673738 8.976722 8.131366 48 H 2.667348 8.015275 6.767211 8.331000 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061804 4.609112 2.381026 0.000000 40 H 4.977628 6.181690 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337546 4.233912 43 H 6.830302 5.665765 6.565531 8.234423 9.341175 44 H 7.102126 8.264603 3.738331 4.569021 6.585344 45 H 7.989631 6.769788 7.381883 9.192465 11.158699 46 H 5.410852 4.802987 4.450151 5.924948 9.460837 47 H 9.690219 8.521584 8.767000 10.624910 13.251720 48 H 7.718273 7.075589 6.509123 7.981520 11.877629 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392878 7.468894 0.000000 44 H 5.468206 4.156292 9.291946 0.000000 45 H 11.550353 9.158208 2.244290 10.207651 0.000000 46 H 8.378570 8.120926 4.776529 7.797451 4.282076 47 H 13.082081 11.137435 4.688801 11.499777 2.448287 48 H 10.402376 10.322909 6.323709 9.440952 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004391252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606229816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 396. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003243 -0.000002055 2 9 0.000000434 -0.000003359 -0.000000746 3 9 0.000000196 0.000000022 -0.000000508 4 8 -0.000000245 0.000001388 0.000000607 5 7 -0.000000490 -0.000001587 0.000002705 6 7 0.000000231 0.000000100 -0.000001399 7 7 -0.000000917 -0.000000101 0.000003938 8 7 -0.000001139 -0.000002091 0.000005101 9 7 -0.000000367 0.000004829 0.000000353 10 6 0.000000088 -0.000000246 0.000000065 11 6 0.000000503 -0.000000658 -0.000001829 12 6 -0.000000140 -0.000001836 0.000001365 13 6 0.000000194 -0.000000188 -0.000000127 14 6 0.000000609 0.000001034 -0.000003081 15 6 0.000000382 -0.000001024 -0.000001734 16 6 0.000000086 -0.000001756 -0.000000504 17 6 -0.000000220 0.000001415 0.000000002 18 6 0.000000425 -0.000000642 -0.000001326 19 6 0.000000168 -0.000001696 -0.000000821 20 6 -0.000000183 0.000001475 0.000000093 21 6 -0.000000636 -0.000002982 0.000003824 22 6 0.000000518 -0.000002481 -0.000001635 23 6 0.000000162 -0.000000052 -0.000000370 24 6 0.000000197 0.000000502 -0.000000983 25 6 -0.000000764 -0.000000760 0.000005139 26 6 0.000000197 -0.000000214 -0.000001035 27 6 -0.000000042 0.000002336 -0.000000551 28 6 0.000000091 0.000000901 -0.000000705 29 6 -0.000000145 0.000003469 -0.000000221 30 6 -0.000000062 0.000002760 -0.000000316 31 6 -0.000000389 0.000003855 0.000000138 32 1 0.000000624 -0.000001816 -0.000002373 33 1 -0.000000275 -0.000001645 0.000001646 34 1 0.000000032 -0.000003173 0.000000813 35 1 0.000000406 0.000002193 -0.000002587 36 1 0.000000591 0.000001331 -0.000003190 37 1 0.000000903 0.000000730 -0.000004425 38 1 -0.000000524 0.000001437 0.000001909 39 1 -0.000000254 0.000002615 0.000000469 40 1 0.000000444 -0.000002912 -0.000001020 41 1 -0.000000219 0.000002762 0.000000262 42 1 -0.000000432 -0.000004217 0.000003136 43 1 0.000000594 -0.000003412 -0.000001690 44 1 -0.000001397 0.000000461 0.000006201 45 1 0.000000400 -0.000001625 -0.000001351 46 1 -0.000000078 0.000002879 -0.000000550 47 1 0.000000136 0.000000342 -0.000000713 48 1 -0.000000351 0.000004879 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 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 0.000000201 RMS 0.000000040 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= -1.59D-11 DEPred=-4.01D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00230 0.00336 0.00344 0.00631 Eigenvalues --- 0.00822 0.00997 0.01281 0.01455 0.01610 Eigenvalues --- 0.01727 0.01868 0.01943 0.02120 0.02123 Eigenvalues --- 0.02181 0.02189 0.02210 0.02229 0.02233 Eigenvalues --- 0.02239 0.02244 0.02257 0.02277 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02498 Eigenvalues --- 0.02539 0.02609 0.02777 0.03266 0.04011 Eigenvalues --- 0.04935 0.05085 0.05182 0.05431 0.05626 Eigenvalues --- 0.05672 0.05747 0.06026 0.06439 0.06539 Eigenvalues --- 0.07562 0.08225 0.08655 0.09369 0.12513 Eigenvalues --- 0.14852 0.15219 0.15572 0.15959 0.15985 Eigenvalues --- 0.15992 0.16002 0.16002 0.16008 0.16017 Eigenvalues --- 0.16030 0.16063 0.16078 0.16539 0.17153 Eigenvalues --- 0.18020 0.19762 0.20397 0.21844 0.22191 Eigenvalues --- 0.22573 0.22866 0.23136 0.23950 0.24114 Eigenvalues --- 0.24299 0.24504 0.24764 0.24987 0.25068 Eigenvalues --- 0.25270 0.25893 0.26767 0.26990 0.27856 Eigenvalues --- 0.28594 0.29447 0.29838 0.30242 0.32054 Eigenvalues --- 0.33220 0.33252 0.34212 0.34667 0.34977 Eigenvalues --- 0.35013 0.35052 0.35350 0.35404 0.35837 Eigenvalues --- 0.35935 0.35954 0.35983 0.36029 0.36066 Eigenvalues --- 0.36164 0.36339 0.36489 0.36543 0.36839 Eigenvalues --- 0.37753 0.41291 0.42154 0.42527 0.43008 Eigenvalues --- 0.43745 0.45054 0.45514 0.46352 0.46972 Eigenvalues --- 0.47215 0.47430 0.48028 0.48207 0.48374 Eigenvalues --- 0.48655 0.49842 0.50110 0.51729 0.52559 Eigenvalues --- 0.53627 0.53825 0.55972 0.57421 0.61508 Eigenvalues --- 0.65890 0.66464 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.71030187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56994 0.43006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.833444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564368 2.599738 2 9 0 -3.557549 -0.955325 1.729921 3 9 0 -6.923244 -0.957193 -1.512707 4 8 0 -0.782808 0.323115 -1.210240 5 7 0 -2.190561 1.985934 0.815617 6 7 0 1.565213 -1.041310 0.233659 7 7 0 -1.982735 2.729274 -0.292224 8 7 0 -3.806405 3.454598 0.811103 9 7 0 8.667115 0.760856 -1.745551 10 6 0 -1.503994 -0.181532 -0.113308 11 6 0 -0.863005 -1.542939 0.272734 12 6 0 -1.380977 0.814008 1.059734 13 6 0 -2.968604 -0.394063 -0.487074 14 6 0 -0.774510 -2.470660 -0.935665 15 6 0 0.493459 -1.360917 0.887012 16 6 0 -3.929609 -0.773165 0.442974 17 6 0 -3.407213 -0.213249 -1.795953 18 6 0 2.658377 -0.932549 1.061911 19 6 0 -5.260544 -0.969111 0.133819 20 6 0 -4.733949 -0.399363 -2.159470 21 6 0 -3.286366 2.421580 1.449631 22 6 0 2.399050 -1.179714 2.382767 23 6 0 -5.637135 -0.774503 -1.182902 24 6 0 3.955792 -0.572924 0.480530 25 6 0 -2.976794 3.597032 -0.247039 26 6 0 5.120949 -0.528490 1.253784 27 6 0 4.037100 -0.265709 -0.881613 28 6 0 6.333030 -0.185121 0.687679 29 6 0 5.244482 0.078280 -1.459420 30 6 0 6.401154 0.120752 -0.675783 31 6 0 7.651185 0.474052 -1.265735 32 1 0 -1.516316 -1.984652 1.025784 33 1 0 -0.338658 1.115816 1.145272 34 1 0 -1.705266 0.377007 1.998954 35 1 0 -0.101527 -2.047623 -1.677074 36 1 0 -1.756190 -2.607049 -1.386150 37 1 0 -0.393815 -3.444328 -0.632739 38 1 0 -1.026858 1.259222 -1.300677 39 1 0 -2.679469 0.074684 -2.539639 40 1 0 -5.971750 -1.258854 0.891598 41 1 0 -5.066914 -0.258222 -3.176688 42 1 0 -3.653791 1.967916 2.354818 43 1 0 3.073762 -1.158454 3.221037 44 1 0 -3.098810 4.356376 -1.001075 45 1 0 5.085969 -0.768391 2.306864 46 1 0 3.137397 -0.300145 -1.477313 47 1 0 7.227800 -0.154457 1.292095 48 1 0 5.298390 0.314695 -2.512213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518633 4.240065 6.279779 0.000000 5 N 4.941202 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337499 8.666647 3.075663 4.858881 7 N 5.852251 4.488360 6.283967 2.841158 1.350206 8 N 7.008592 4.511494 5.880364 4.799391 2.183562 9 N 9.328481 12.824454 15.686466 9.475190 11.222724 10 C 3.786642 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543369 2.883948 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411435 2.822541 14 C 3.954067 4.140882 6.358497 2.807247 4.993338 15 C 1.743266 4.157604 7.805711 2.977128 4.290743 16 C 5.210170 1.351978 3.580559 3.719853 3.282648 17 C 6.197011 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251759 9.921528 4.310582 5.664839 19 C 6.520931 2.334078 2.340035 4.850409 4.315314 20 C 7.351547 4.101264 2.349997 4.127291 4.583624 21 C 5.785886 3.399351 5.780868 4.212633 1.338862 22 C 1.710311 5.996468 10.105909 5.029156 5.791530 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626106 11.066800 5.110373 6.666160 25 C 6.972008 4.996959 6.157706 4.057076 2.083995 26 C 4.692371 8.702025 12.365268 6.453758 7.744191 27 C 4.963144 8.060669 11.000253 4.866849 6.836245 28 C 6.063409 9.975121 13.459814 7.382110 8.796673 29 C 6.277320 9.418917 12.211822 6.037405 8.005923 30 C 6.748413 10.301511 13.394102 7.206656 8.917440 31 C 8.171194 11.689859 14.646618 8.435526 10.172403 32 H 2.788439 2.392061 6.060897 3.296001 4.032906 33 H 3.236812 3.872040 7.397228 2.524694 2.072516 34 H 3.184683 2.297486 6.429553 3.339575 2.055346 35 H 4.386823 4.974417 6.910274 2.510473 5.181424 36 H 4.820700 3.960176 5.425540 3.092617 5.111942 37 H 3.909479 4.667603 7.042274 3.831247 5.900320 38 H 5.131428 4.526935 6.302763 0.971616 2.522105 39 H 6.390509 4.478961 4.486533 2.329452 3.892255 40 H 6.938961 2.573574 2.603272 5.817686 4.983153 41 H 8.298897 5.180632 2.589083 4.749572 5.408155 42 H 5.648158 2.990834 5.848361 4.863903 2.123795 43 H 2.442501 6.799924 11.062954 6.058415 6.586829 44 H 7.925233 5.990237 6.566740 4.655621 3.121582 45 H 4.421342 8.664769 12.603410 6.928488 7.921995 46 H 4.892428 7.452376 10.082135 3.978415 6.234646 47 H 6.760320 10.823901 14.448645 8.405926 9.670255 48 H 7.097919 9.901329 12.328222 6.219017 8.363724 6 7 8 9 10 6 N 0.000000 7 N 5.204017 0.000000 8 N 7.028578 2.251488 0.000000 9 N 7.589604 10.927311 13.014662 0.000000 10 C 3.206187 2.955333 4.401940 10.344262 0.000000 11 C 2.479799 4.452502 5.824845 10.010202 1.553488 12 C 3.578357 2.420361 3.594055 10.432478 1.543457 13 C 4.636150 3.281027 4.147211 11.760424 1.526419 14 C 2.980716 5.377093 6.881298 10.012138 2.539395 15 C 1.295252 4.924611 6.456298 8.845392 2.526145 16 C 5.505342 4.074054 4.245548 12.877124 2.557947 17 C 5.434154 3.598441 4.517654 12.113662 2.540579 18 C 1.375804 6.064861 7.816864 6.845028 4.389817 19 C 6.826869 4.960201 4.705575 14.159961 3.846170 20 C 6.768944 4.565540 4.953550 13.457562 3.829731 21 C 6.083422 2.197314 1.321092 12.484106 3.520770 22 C 2.309352 6.452581 7.902825 7.752256 4.739252 23 C 7.345179 5.140467 5.021247 14.397412 4.310279 24 C 2.448509 6.838695 8.751108 5.378753 5.505914 25 C 6.509617 1.320303 1.352112 12.077667 4.057655 26 C 3.734555 7.966523 9.785632 4.820137 6.773418 27 C 2.820570 6.749497 8.844577 4.820504 5.594739 28 C 4.865312 8.865994 10.773621 3.501919 7.877850 29 C 4.202025 7.786063 9.923374 3.501742 6.886323 30 C 5.056065 8.788691 10.840646 2.586256 7.930896 31 C 6.448531 9.942140 12.019703 1.159566 9.250685 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018105 2.715258 4.196050 9.465031 2.150614 34 H 3.977930 3.295398 3.911182 11.034262 2.194112 35 H 2.727928 5.317471 7.084602 9.207678 2.809729 36 H 4.013358 5.452003 6.765713 10.959801 2.750794 37 H 3.219151 6.383884 7.831068 10.050990 3.485419 38 H 3.790181 2.022802 4.123732 9.716964 1.926986 39 H 5.191720 3.547275 4.890938 11.395016 2.708223 40 H 7.568753 5.763579 5.187662 15.011001 4.704393 41 H 7.498587 5.172758 5.592531 13.845947 4.699424 42 H 6.386921 3.221634 2.148621 13.041271 3.915788 43 H 3.348711 7.281867 8.626976 7.722458 5.747006 44 H 7.239661 2.096558 2.144267 12.325542 4.891234 45 H 4.094922 8.303944 9.957170 5.620078 7.044802 46 H 2.438957 6.066099 8.218961 5.636973 4.839120 47 H 5.828523 9.780589 11.619393 3.483780 8.844213 48 H 4.828578 7.985820 10.188263 3.483553 7.230035 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483989 17 C 3.538437 3.649087 1.392205 3.573111 4.871415 18 C 3.659987 4.400778 5.861078 4.259203 2.213810 19 C 4.436994 4.368967 2.443190 4.850046 5.816301 20 C 4.712493 4.803953 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432148 5.994420 5.376886 22 C 3.901945 4.473695 6.137177 4.769698 2.429278 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919849 5.544380 6.993962 5.289874 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157109 26 C 6.148112 6.641912 8.275840 6.581957 4.716049 27 C 5.193734 5.855782 7.017979 5.293045 4.109125 28 C 7.334764 7.787335 9.377851 7.640422 5.960102 29 C 6.552107 7.126299 8.283921 6.557414 5.490833 30 C 7.512360 8.003385 9.385788 7.633682 6.287967 31 C 8.884063 9.332916 10.683626 8.931552 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718291 3.897200 2.125170 3.560952 4.885731 40 H 5.153928 5.039864 3.415770 5.640804 6.466016 41 H 5.587652 5.716912 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758294 6.230449 5.516817 43 H 4.933401 5.329778 7.130537 5.814572 3.485200 44 H 6.436095 4.443675 4.779939 7.212147 7.011184 45 H 6.334659 6.773530 8.533602 6.910639 4.843368 46 H 4.539870 5.300344 6.186489 4.506388 3.702118 47 H 8.272128 8.666196 10.353237 8.623496 6.853538 48 H 7.012099 7.590919 8.540885 6.864680 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182194 6.836701 4.138300 4.804043 22 C 6.631742 7.218618 1.368577 7.985705 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888032 7.715282 1.466499 9.231360 9.083574 25 C 4.525770 4.135533 7.347490 5.119593 4.766147 26 C 9.090098 9.062550 2.502867 10.451022 10.430053 27 C 8.092003 7.500438 2.474438 9.379342 8.864654 28 C 10.282385 10.051942 3.768524 11.633243 11.429356 29 C 9.407870 8.663144 3.750577 10.676657 10.014355 30 C 10.429543 9.877772 4.258803 11.740462 11.245549 31 C 11.772427 11.092415 5.685473 13.067295 12.448018 32 H 2.762490 3.830869 4.305378 3.980724 4.797097 33 H 4.117815 4.453453 3.631111 5.440120 5.704004 34 H 2.948165 4.200756 4.651275 4.234473 5.202707 35 H 4.557748 3.782409 4.045058 5.572969 4.940527 36 H 3.381210 2.936681 5.318398 4.156157 3.786681 37 H 4.560056 4.568753 4.300785 5.513561 5.517198 38 H 3.949289 2.842456 4.895573 4.994732 4.151019 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353318 4.695443 7.065958 4.017538 5.210522 43 H 7.544089 8.250250 2.210294 8.889736 9.512435 44 H 5.393301 4.648485 8.085409 5.858489 5.160680 45 H 9.206235 9.448567 2.733141 10.574154 10.794216 46 H 7.338516 6.552938 2.660273 8.577218 7.901473 47 H 11.206765 11.074430 4.640910 12.568373 12.452177 48 H 9.750515 8.750958 4.615154 10.960873 10.063903 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761438 8.801049 0.000000 24 C 7.896522 2.531826 9.738166 0.000000 25 C 2.087154 7.657211 5.202265 8.122723 0.000000 26 C 8.912027 3.017852 11.033329 1.399103 9.211180 27 C 8.141829 3.764943 9.692290 1.398723 8.032320 28 C 9.995411 4.397583 12.129769 2.417553 10.092135 29 C 9.312841 4.943828 10.918484 2.418305 9.024459 30 C 10.181318 5.202190 12.082179 2.792498 10.010706 31 C 11.436612 6.605410 13.347104 4.219187 11.124058 32 H 4.767347 4.221305 4.829483 5.677520 5.908321 33 H 3.238307 3.780992 6.088313 4.662191 3.880041 34 H 2.642331 4.406370 5.187464 5.937638 4.126722 35 H 6.316112 4.846490 5.701579 4.826161 6.494174 36 H 5.972454 5.788613 4.296658 6.344202 6.424801 37 H 6.863818 4.692745 5.909573 5.329485 7.510079 38 H 3.744415 5.590440 5.040294 5.599666 3.221452 39 H 4.668032 7.182963 3.362981 7.318983 4.213235 40 H 4.590020 8.502949 2.156413 9.959697 5.817722 41 H 5.635115 9.354000 2.137026 9.740816 5.273939 42 H 1.077114 6.822407 4.895914 8.238602 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441055 44 H 3.128030 8.504419 5.727309 8.732729 1.077061 45 H 9.000375 2.719280 11.276678 2.156618 9.517745 46 H 7.565680 4.027284 8.792275 2.139469 7.354243 47 H 10.826286 5.055447 13.115511 3.397027 10.980726 48 H 9.686754 5.882199 11.069739 3.398080 9.186044 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702879 5.016387 6.812727 6.247588 7.052054 34 H 6.926212 6.456432 8.163922 7.768435 8.540136 35 H 6.178345 4.575611 7.103836 5.757313 6.927430 36 H 7.654065 6.268863 8.694940 7.498384 8.630630 37 H 6.517186 5.458807 7.590545 6.699445 7.673543 38 H 6.893237 5.305158 7.759358 6.383536 7.540687 39 H 8.694850 6.926559 9.576441 7.997243 9.270048 40 H 11.122616 10.213114 12.353222 11.537724 12.547858 41 H 11.112816 9.388850 12.037333 10.458830 11.743710 42 H 9.189145 8.637903 10.351401 9.863995 10.662948 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823988 8.502891 10.603616 9.387369 10.406519 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370329 3.318743 0.000000 34 H 9.910135 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719875 4.512884 1.770736 37 H 8.970865 2.478177 4.894822 4.821650 1.768291 38 H 8.713561 4.021779 2.544965 3.482256 3.454438 39 H 10.416561 4.278555 4.487975 4.651806 3.448767 40 H 13.901130 4.516158 6.118426 4.701613 6.455986 41 H 12.881693 5.766114 6.551620 6.204150 5.486882 42 H 11.964218 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596272 5.166258 5.904623 44 H 11.432623 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834517 5.858849 6.894027 6.664706 46 H 4.584586 5.546179 4.578848 5.999529 3.685677 47 H 2.667729 8.937567 7.673750 8.976735 8.131364 48 H 2.667348 8.015275 6.767223 8.331009 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061809 4.609114 2.381025 0.000000 40 H 4.977622 6.181687 5.966468 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337540 4.233909 43 H 6.830303 5.665765 6.565526 8.234420 9.341180 44 H 7.102127 8.264602 3.738329 4.569017 6.585348 45 H 7.989628 6.769781 7.381884 9.192464 11.158704 46 H 5.410851 4.802984 4.450151 5.924944 9.460836 47 H 9.690216 8.521576 8.767003 10.624908 13.251725 48 H 7.718271 7.075584 6.509125 7.981516 11.877628 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392877 7.468901 0.000000 44 H 5.468203 4.156292 9.291943 0.000000 45 H 11.550353 9.158225 2.244290 10.207658 0.000000 46 H 8.378565 8.120933 4.776529 7.797452 4.282076 47 H 13.082079 11.137453 4.688801 11.499787 2.448287 48 H 10.402370 10.322920 6.323708 9.440958 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900779 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002984541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604823085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2373 716. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003261 -0.000002066 2 9 0.000000444 -0.000003341 -0.000000722 3 9 0.000000210 0.000000029 -0.000000495 4 8 -0.000000247 0.000001375 0.000000627 5 7 -0.000000408 -0.000001573 0.000002659 6 7 0.000000242 0.000000152 -0.000001404 7 7 -0.000001044 -0.000000154 0.000004024 8 7 -0.000001153 -0.000001998 0.000005127 9 7 -0.000000433 0.000004823 0.000000391 10 6 0.000000119 -0.000000270 0.000000074 11 6 0.000000485 -0.000000607 -0.000001847 12 6 -0.000000183 -0.000001829 0.000001380 13 6 0.000000189 -0.000000193 -0.000000111 14 6 0.000000614 0.000001020 -0.000003084 15 6 0.000000393 -0.000001063 -0.000001715 16 6 0.000000038 -0.000001772 -0.000000547 17 6 -0.000000232 0.000001407 -0.000000005 18 6 0.000000417 -0.000000648 -0.000001319 19 6 0.000000193 -0.000001679 -0.000000819 20 6 -0.000000191 0.000001464 0.000000106 21 6 -0.000000580 -0.000003045 0.000003846 22 6 0.000000519 -0.000002494 -0.000001644 23 6 0.000000132 -0.000000049 -0.000000382 24 6 0.000000208 0.000000499 -0.000000996 25 6 -0.000000716 -0.000000765 0.000005048 26 6 0.000000162 -0.000000215 -0.000001045 27 6 -0.000000060 0.000002314 -0.000000518 28 6 0.000000071 0.000000882 -0.000000578 29 6 -0.000000272 0.000003452 -0.000000282 30 6 -0.000000142 0.000002741 -0.000000262 31 6 -0.000000124 0.000003924 0.000000007 32 1 0.000000625 -0.000001812 -0.000002375 33 1 -0.000000280 -0.000001639 0.000001644 34 1 0.000000044 -0.000003169 0.000000791 35 1 0.000000410 0.000002195 -0.000002585 36 1 0.000000590 0.000001332 -0.000003191 37 1 0.000000905 0.000000725 -0.000004424 38 1 -0.000000512 0.000001438 0.000001909 39 1 -0.000000252 0.000002596 0.000000470 40 1 0.000000442 -0.000002902 -0.000001020 41 1 -0.000000214 0.000002759 0.000000253 42 1 -0.000000420 -0.000004204 0.000003138 43 1 0.000000591 -0.000003412 -0.000001695 44 1 -0.000001416 0.000000468 0.000006204 45 1 0.000000408 -0.000001613 -0.000001356 46 1 -0.000000065 0.000002870 -0.000000553 47 1 0.000000155 0.000000361 -0.000000716 48 1 -0.000000330 0.000004883 0.000000059 ------------------------------------------------------------------- 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 0.000000219 RMS 0.000000043 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 2.18D-11 DEPred=-1.83D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00232 0.00329 0.00378 0.00627 Eigenvalues --- 0.00818 0.00997 0.01288 0.01451 0.01610 Eigenvalues --- 0.01713 0.01868 0.01950 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02229 0.02233 Eigenvalues --- 0.02240 0.02244 0.02257 0.02277 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02334 0.02500 Eigenvalues --- 0.02540 0.02610 0.02779 0.03270 0.04031 Eigenvalues --- 0.04928 0.05089 0.05170 0.05404 0.05612 Eigenvalues --- 0.05672 0.05746 0.06022 0.06427 0.06545 Eigenvalues --- 0.07540 0.08225 0.08625 0.09369 0.12472 Eigenvalues --- 0.14832 0.15190 0.15576 0.15941 0.15986 Eigenvalues --- 0.15991 0.16002 0.16002 0.16009 0.16018 Eigenvalues --- 0.16027 0.16060 0.16079 0.16508 0.17164 Eigenvalues --- 0.18057 0.19700 0.20605 0.21881 0.22184 Eigenvalues --- 0.22609 0.22865 0.23114 0.23975 0.24074 Eigenvalues --- 0.24273 0.24531 0.24762 0.24987 0.25076 Eigenvalues --- 0.25267 0.25886 0.26717 0.27043 0.27898 Eigenvalues --- 0.28591 0.29441 0.29838 0.30402 0.32095 Eigenvalues --- 0.33215 0.33247 0.34233 0.34645 0.34977 Eigenvalues --- 0.35015 0.35050 0.35355 0.35399 0.35823 Eigenvalues --- 0.35935 0.35955 0.35983 0.36028 0.36065 Eigenvalues --- 0.36158 0.36337 0.36478 0.36540 0.36828 Eigenvalues --- 0.37699 0.41219 0.42164 0.42504 0.43010 Eigenvalues --- 0.43746 0.45063 0.45593 0.46391 0.46971 Eigenvalues --- 0.47197 0.47441 0.47991 0.48212 0.48378 Eigenvalues --- 0.48656 0.49764 0.50120 0.51830 0.52609 Eigenvalues --- 0.53599 0.53856 0.56064 0.57458 0.61660 Eigenvalues --- 0.65864 0.66503 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.05328049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99751325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 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0.00000 0.00229 D104 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.319838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746737 -1.564413 2.599736 2 9 0 -3.557543 -0.955290 1.729934 3 9 0 -6.923255 -0.957177 -1.512677 4 8 0 -0.782807 0.323083 -1.210260 5 7 0 -2.190532 1.985936 0.815589 6 7 0 1.565206 -1.041319 0.233663 7 7 0 -1.982712 2.729259 -0.292264 8 7 0 -3.806359 3.454618 0.811078 9 7 0 8.667089 0.760934 -1.745530 10 6 0 -1.503990 -0.181546 -0.113318 11 6 0 -0.863012 -1.542954 0.272735 12 6 0 -1.380956 0.814005 1.059713 13 6 0 -2.968604 -0.394069 -0.487073 14 6 0 -0.774521 -2.470686 -0.935657 15 6 0 0.493453 -1.360938 0.887014 16 6 0 -3.929608 -0.773147 0.442986 17 6 0 -3.407218 -0.213273 -1.795954 18 6 0 2.658370 -0.932568 1.061915 19 6 0 -5.260546 -0.969085 0.133841 20 6 0 -4.733958 -0.399381 -2.159460 21 6 0 -3.286324 2.421602 1.449613 22 6 0 2.399046 -1.179752 2.382768 23 6 0 -5.637142 -0.774494 -1.182882 24 6 0 3.955782 -0.572926 0.480537 25 6 0 -2.976761 3.597028 -0.247077 26 6 0 5.120948 -0.528538 1.253781 27 6 0 4.037077 -0.265646 -0.881592 28 6 0 6.333024 -0.185149 0.687679 29 6 0 5.244455 0.078364 -1.459395 30 6 0 6.401135 0.120791 -0.675769 31 6 0 7.651162 0.474113 -1.265717 32 1 0 -1.516326 -1.984657 1.025787 33 1 0 -0.338634 1.115804 1.145239 34 1 0 -1.705241 0.377016 1.998940 35 1 0 -0.101531 -2.047661 -1.677067 36 1 0 -1.756201 -2.607068 -1.386145 37 1 0 -0.393838 -3.444356 -0.632722 38 1 0 -1.026852 1.259191 -1.300707 39 1 0 -2.679475 0.074640 -2.539648 40 1 0 -5.971752 -1.258808 0.891628 41 1 0 -5.066926 -0.258254 -3.176680 42 1 0 -3.653742 1.967953 2.354810 43 1 0 3.073759 -1.158500 3.221036 44 1 0 -3.098779 4.356364 -1.001121 45 1 0 5.085977 -0.768493 2.306848 46 1 0 3.137367 -0.300047 -1.477283 47 1 0 7.227802 -0.154521 1.292087 48 1 0 5.298353 0.314830 -2.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724073 4.673601 0.000000 4 O 4.518652 4.240064 6.279779 0.000000 5 N 4.941225 3.369800 6.039983 2.975036 0.000000 6 N 2.557699 5.337489 8.666645 3.075657 4.858855 7 N 5.852279 4.488349 6.283962 2.841157 1.350206 8 N 7.008612 4.511484 5.880375 4.799395 2.183562 9 N 9.328481 12.824426 15.686457 9.475165 11.222651 10 C 3.786655 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119179 6.344870 2.384912 3.809208 12 C 3.543391 2.883944 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822543 14 C 3.954056 4.140895 6.358505 2.807244 4.993338 15 C 1.743265 4.157600 7.805709 2.977133 4.290739 16 C 5.210171 1.351978 3.580559 3.719853 3.282645 17 C 6.197016 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251747 9.921525 4.310584 5.664820 19 C 6.520928 2.334078 2.340035 4.850408 4.315312 20 C 7.351548 4.101265 2.349997 4.127291 4.583631 21 C 5.785903 3.399344 5.780880 4.212636 1.338862 22 C 1.710311 5.996460 10.105905 5.029170 5.791533 23 C 7.462311 3.583562 1.340232 4.976947 4.846956 24 C 3.971400 7.626090 11.066796 5.110367 6.666123 25 C 6.972034 4.996947 6.157705 4.057077 2.083995 26 C 4.692372 8.702014 12.365267 6.453764 7.744180 27 C 4.963143 8.060641 11.000244 4.866817 6.836166 28 C 6.063410 9.975106 13.459811 7.382108 8.796646 29 C 6.277319 9.418887 12.211811 6.037370 8.005836 30 C 6.748412 10.301487 13.394096 7.206638 8.917380 31 C 8.171194 11.689833 14.646611 8.435503 10.172335 32 H 2.788436 2.392067 6.060890 3.296001 4.032907 33 H 3.236843 3.872037 7.397229 2.524693 2.072516 34 H 3.184698 2.297483 6.429556 3.339576 2.055346 35 H 4.386813 4.974430 6.910289 2.510472 5.181425 36 H 4.820693 3.960196 5.425551 3.092607 5.111943 37 H 3.909460 4.667614 7.042277 3.831245 5.900320 38 H 5.131453 4.526931 6.302759 0.971616 2.522106 39 H 6.390516 4.478960 4.486533 2.329452 3.892266 40 H 6.938957 2.573574 2.603272 5.817686 4.983148 41 H 8.298898 5.180632 2.589083 4.749572 5.408164 42 H 5.648168 2.990831 5.848381 4.863907 2.123796 43 H 2.442501 6.799916 11.062950 6.058430 6.586836 44 H 7.925261 5.990224 6.566736 4.655622 3.121582 45 H 4.421344 8.664766 12.603413 6.928507 7.922014 46 H 4.892425 7.452342 10.082121 3.978360 6.234540 47 H 6.760321 10.823891 14.448645 8.405932 9.670244 48 H 7.097917 9.901293 12.328207 6.218968 8.363613 6 7 8 9 10 6 N 0.000000 7 N 5.203995 0.000000 8 N 7.028553 2.251488 0.000000 9 N 7.589603 10.927239 13.014572 0.000000 10 C 3.206176 2.955330 4.401943 10.344236 0.000000 11 C 2.479799 4.452500 5.824846 10.010201 1.553488 12 C 3.578331 2.420361 3.594055 10.432421 1.543457 13 C 4.636143 3.281022 4.147218 11.760404 1.526419 14 C 2.980725 5.377090 6.881304 10.012156 2.539395 15 C 1.295252 4.924611 6.456294 8.845392 2.526145 16 C 5.505335 4.074045 4.245547 12.877103 2.557947 17 C 5.434151 3.598443 4.517671 12.113649 2.540580 18 C 1.375804 6.064850 7.816843 6.845027 4.389811 19 C 6.826864 4.960192 4.705577 14.159945 3.846170 20 C 6.768942 4.565540 4.953568 13.457553 3.829731 21 C 6.083394 2.197314 1.321093 12.484023 3.520773 22 C 2.309352 6.452594 7.902825 7.752256 4.739256 23 C 7.345176 5.140462 5.021258 14.397401 4.310279 24 C 2.448508 6.838666 8.751068 5.378752 5.505901 25 C 6.509595 1.320303 1.352112 12.077584 4.057655 26 C 3.734553 7.966522 9.785618 4.820137 6.773416 27 C 2.820569 6.749417 8.844489 4.820504 5.594707 28 C 4.865311 8.865976 10.773589 3.501919 7.877842 29 C 4.202024 7.785973 9.923274 3.501743 6.886289 30 C 5.056064 8.788633 10.840575 2.586256 7.930874 31 C 6.448530 9.942074 12.019621 1.159566 9.250660 32 H 3.318612 4.916886 5.905595 10.905064 2.132820 33 H 3.018071 2.715261 4.196049 9.464963 2.150613 34 H 3.977902 3.295398 3.911182 11.034206 2.194113 35 H 2.727933 5.317470 7.084609 9.207692 2.809731 36 H 4.013364 5.451997 6.765721 10.959816 2.750792 37 H 3.219171 6.383882 7.831072 10.051030 3.485419 38 H 3.790171 2.022801 4.123735 9.716925 1.926986 39 H 5.191717 3.547282 4.890959 11.395005 2.708223 40 H 7.568748 5.763568 5.187658 15.010984 4.704393 41 H 7.498586 5.172762 5.592554 13.845942 4.699424 42 H 6.386892 3.221634 2.148621 13.041187 3.915793 43 H 3.348711 7.281885 8.626980 7.722458 5.747012 44 H 7.239642 2.096558 2.144267 12.325457 4.891234 45 H 4.094919 8.303976 9.957190 5.620078 7.044812 46 H 2.438957 6.065985 8.218846 5.636973 4.839073 47 H 5.828522 9.780589 11.619378 3.483780 8.844211 48 H 4.828578 7.985699 10.188134 3.483552 7.229992 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054107 0.000000 15 C 1.500155 2.876389 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838863 4.483986 17 C 3.538433 3.649091 1.392206 3.573110 4.871415 18 C 3.659987 4.400759 5.861074 4.259207 2.213810 19 C 4.436996 4.368966 2.443190 4.850057 5.816299 20 C 4.712490 4.803957 2.431744 4.633048 6.126289 21 C 4.793244 2.523255 3.432156 5.994426 5.376880 22 C 3.901945 4.473697 6.137179 4.769694 2.429278 23 C 5.049918 5.066328 2.783876 5.155897 6.497121 24 C 4.919848 5.544348 6.993953 5.289883 3.574060 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148110 6.641900 8.275839 6.581955 4.716049 27 C 5.193733 5.855715 7.017957 5.293071 4.109124 28 C 7.334763 7.787311 9.377846 7.640425 5.960101 29 C 6.552106 7.126229 8.283897 6.557441 5.490832 30 C 7.512359 8.003336 9.385772 7.633698 6.287966 31 C 8.884062 9.332862 10.683608 8.931569 7.696393 32 H 1.090417 2.802139 2.632077 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169297 2.625510 34 H 2.715773 1.085481 2.893254 4.193747 3.015149 35 H 2.153209 4.161253 3.517181 1.086993 2.720313 36 H 2.163795 4.222176 2.678735 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727180 38 H 3.217853 2.427995 2.676877 3.756183 3.736646 39 H 3.718286 3.897205 2.125170 3.560944 4.885731 40 H 5.153930 5.039862 3.415770 5.640818 6.466014 41 H 5.587648 5.716916 3.413998 5.323699 6.974764 42 H 4.944662 2.859096 3.758305 6.230457 5.516808 43 H 4.933402 5.329783 7.130539 5.814568 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334657 6.773542 8.533609 6.910625 4.843366 46 H 4.539869 5.300255 6.186456 4.506429 3.702117 47 H 8.272127 8.666184 10.353236 8.623493 6.853537 48 H 7.012098 7.590833 8.540853 6.864716 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618908 6.743601 0.000000 19 C 1.380347 2.780321 7.973198 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410796 4.182210 6.836676 4.138305 4.804060 22 C 6.631738 7.218621 1.368577 7.985700 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888021 7.715278 1.466499 9.231351 9.083572 25 C 4.525763 4.135542 7.347475 5.119586 4.766155 26 C 9.090093 9.062553 2.502867 10.451017 10.430055 27 C 8.091980 7.500422 2.474437 9.379325 8.864643 28 C 10.282376 10.051942 3.768524 11.633236 11.429356 29 C 9.407846 8.663126 3.750576 10.676638 10.014342 30 C 10.429525 9.877763 4.258803 11.740448 11.245542 31 C 11.772407 11.092403 5.685472 13.067280 12.448010 32 H 2.762489 3.830860 4.305379 3.980721 4.797088 33 H 4.117814 4.453455 3.631088 5.440120 5.704006 34 H 2.948165 4.200760 4.651251 4.234475 5.202712 35 H 4.557761 3.782417 4.045059 5.572985 4.940538 36 H 3.381226 2.936674 5.318401 4.156175 3.786679 37 H 4.560063 4.568748 4.300796 5.513569 5.517195 38 H 3.949285 2.842456 4.895574 4.994728 4.151018 39 H 3.343304 1.079622 6.517539 3.859901 2.142461 40 H 2.146508 3.859155 8.637965 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391506 1.079593 42 H 3.353327 4.695462 7.065929 4.017551 5.210544 43 H 7.544085 8.250255 2.210294 8.889730 9.512437 44 H 5.393292 4.648492 8.085398 5.858479 5.160685 45 H 9.206236 9.448577 2.733140 10.574155 10.794224 46 H 7.338487 6.552913 2.660272 8.577195 7.901454 47 H 11.206760 11.074434 4.640910 12.568368 12.452181 48 H 9.750485 8.750933 4.615154 10.960849 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794406 0.000000 23 C 4.761450 8.801046 0.000000 24 C 7.896479 2.531826 9.738161 0.000000 25 C 2.087154 7.657220 5.202265 8.122689 0.000000 26 C 8.912008 3.017854 11.033328 1.399103 9.211175 27 C 8.141745 3.764942 9.692277 1.398723 8.032234 28 C 9.995376 4.397584 12.129766 2.417553 10.092113 29 C 9.312748 4.943827 10.918470 2.418304 9.024362 30 C 10.181249 5.202190 12.082170 2.792497 10.010641 31 C 11.436535 6.605410 13.347094 4.219186 11.123982 32 H 4.767350 4.221304 4.829476 5.677521 5.908321 33 H 3.238306 3.780999 6.088313 4.662150 3.880042 34 H 2.642330 4.406362 5.187467 5.937602 4.126722 35 H 6.316118 4.846484 5.701594 4.826166 6.494177 36 H 5.972464 5.788611 4.296668 6.344208 6.424800 37 H 6.863822 4.692740 5.909575 5.329507 7.510080 38 H 3.744418 5.590457 5.040291 5.599654 3.221453 39 H 4.668050 7.182970 3.362981 7.318982 4.213250 40 H 4.590020 8.502941 2.156412 9.959686 5.817711 41 H 5.635136 9.354002 2.137026 9.740817 5.273951 42 H 1.077115 6.822395 4.895933 8.238556 3.143566 43 H 7.510374 1.076282 9.768406 2.937890 8.441069 44 H 3.128030 8.504432 5.727306 8.732698 1.077061 45 H 9.000387 2.719282 11.276681 2.156618 9.517776 46 H 7.565573 4.027281 8.792257 2.139469 7.354125 47 H 10.826267 5.055449 13.115511 3.397027 10.980721 48 H 9.686637 5.882198 11.069721 3.398080 9.185914 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426690 32 H 6.798946 6.118283 8.060078 7.492686 8.367461 33 H 5.702866 5.016304 6.812699 6.247502 7.051994 34 H 6.926193 6.456370 8.163893 7.768369 8.540086 35 H 6.178340 4.575635 7.103835 5.757336 6.927441 36 H 7.654062 6.268884 8.694941 7.498406 8.630642 37 H 6.517188 5.458859 7.590557 6.699499 7.673577 38 H 6.893245 5.305108 7.759354 6.383481 7.540657 39 H 8.694856 6.926545 9.576444 7.997226 9.270041 40 H 11.122609 10.213097 12.353213 11.537705 12.547843 41 H 11.112822 9.388842 12.037337 10.458822 11.743707 42 H 9.189119 8.637822 10.351361 9.863905 10.662878 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.823988 8.502805 10.603598 9.387270 10.406455 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764189 0.000000 33 H 8.370264 3.318747 0.000000 34 H 9.910081 2.561292 1.772633 0.000000 35 H 8.162891 3.051399 4.246073 4.686574 0.000000 36 H 9.899831 2.502470 4.719871 4.512889 1.770736 37 H 8.970903 2.478176 4.894818 4.821650 1.768291 38 H 8.713524 4.021779 2.544967 3.482257 3.454437 39 H 10.416552 4.278545 4.487978 4.651811 3.448769 40 H 13.901113 4.516157 6.118424 4.701614 6.456004 41 H 12.881689 5.766104 6.551623 6.204155 5.486891 42 H 11.964139 4.685933 3.630311 2.540546 6.708158 43 H 6.614303 5.154662 4.596284 5.166254 5.904616 44 H 11.432546 6.842591 4.767230 5.174700 7.102952 45 H 4.570281 6.834514 5.858867 6.894030 6.664689 46 H 4.584587 5.546182 4.578738 5.999450 3.685719 47 H 2.667729 8.937566 7.673737 8.976716 8.131357 48 H 2.667348 8.015279 6.767117 8.330930 5.952942 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935379 4.792730 0.000000 39 H 3.061791 4.609104 2.381028 0.000000 40 H 4.977643 6.181698 5.966463 4.938707 0.000000 41 H 4.436648 6.201671 4.705753 2.493301 4.286134 42 H 6.206950 6.988949 4.556939 5.337560 4.233917 43 H 6.830299 5.665758 6.565547 8.234429 9.341171 44 H 7.102122 8.264602 3.738330 4.569030 6.585334 45 H 7.989616 6.769763 7.381913 9.192478 11.158702 46 H 5.410883 4.803058 4.450070 5.924918 9.460814 47 H 9.690212 8.521578 8.767010 10.624916 13.251718 48 H 7.718301 7.075653 6.509048 7.981490 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392881 7.468890 0.000000 44 H 5.468213 4.156292 9.291962 0.000000 45 H 11.550362 9.158227 2.244297 10.207695 0.000000 46 H 8.378551 8.120832 4.776526 7.797333 4.282076 47 H 13.082086 11.137426 4.688805 11.499789 2.448288 48 H 10.402356 10.322809 6.323706 9.440821 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620321 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 3115.4012800585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614639147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003258 -0.000001953 2 9 0.000000369 -0.000003340 -0.000000907 3 9 -0.000000012 -0.000000005 -0.000000577 4 8 -0.000000215 0.000001366 0.000000619 5 7 -0.000000694 -0.000001772 0.000003275 6 7 0.000000287 0.000000118 -0.000001354 7 7 -0.000000718 -0.000000231 0.000003850 8 7 -0.000000884 -0.000002404 0.000005130 9 7 -0.000000394 0.000004823 0.000000372 10 6 -0.000000121 -0.000000302 0.000000012 11 6 0.000000435 -0.000000652 -0.000001841 12 6 -0.000000101 -0.000001870 0.000001301 13 6 -0.000000086 -0.000000242 -0.000000180 14 6 0.000000588 0.000001038 -0.000003109 15 6 0.000000510 -0.000000989 -0.000001775 16 6 0.000000451 -0.000001673 -0.000000584 17 6 -0.000000022 0.000001417 0.000000311 18 6 0.000000322 -0.000000674 -0.000001365 19 6 0.000000273 -0.000001733 -0.000000590 20 6 -0.000000011 0.000001545 -0.000000064 21 6 -0.000000583 -0.000002756 0.000003398 22 6 0.000000483 -0.000002456 -0.000001658 23 6 0.000000087 -0.000000070 -0.000000359 24 6 0.000000139 0.000000484 -0.000000977 25 6 -0.000001250 -0.000000367 0.000005305 26 6 0.000000302 -0.000000174 -0.000001029 27 6 0.000000002 0.000002348 -0.000000650 28 6 0.000000084 0.000000936 -0.000000767 29 6 -0.000000065 0.000003450 -0.000000158 30 6 -0.000000112 0.000002763 -0.000000336 31 6 -0.000000421 0.000003824 0.000000140 32 1 0.000000665 -0.000001808 -0.000002387 33 1 -0.000000194 -0.000001624 0.000001664 34 1 0.000000021 -0.000003137 0.000000755 35 1 0.000000399 0.000002189 -0.000002579 36 1 0.000000612 0.000001331 -0.000003177 37 1 0.000000912 0.000000715 -0.000004422 38 1 -0.000000512 0.000001432 0.000001911 39 1 -0.000000290 0.000002612 0.000000475 40 1 0.000000402 -0.000002933 -0.000000996 41 1 -0.000000266 0.000002768 0.000000218 42 1 -0.000000355 -0.000004148 0.000002995 43 1 0.000000592 -0.000003403 -0.000001665 44 1 -0.000001360 0.000000417 0.000006222 45 1 0.000000402 -0.000001619 -0.000001329 46 1 -0.000000075 0.000002858 -0.000000546 47 1 0.000000114 0.000000358 -0.000000712 48 1 -0.000000354 0.000004846 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 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 0.000000220 RMS 0.000000048 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= 1.59D-11 DEPred=-9.32D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00223 0.00338 0.00359 0.00626 Eigenvalues --- 0.00825 0.00996 0.01292 0.01448 0.01610 Eigenvalues --- 0.01727 0.01869 0.01945 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02211 0.02229 0.02234 Eigenvalues --- 0.02239 0.02245 0.02257 0.02276 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02503 Eigenvalues --- 0.02541 0.02617 0.02783 0.03271 0.04034 Eigenvalues --- 0.04936 0.05109 0.05189 0.05408 0.05625 Eigenvalues --- 0.05673 0.05747 0.06019 0.06456 0.06562 Eigenvalues --- 0.07563 0.08266 0.08625 0.09388 0.12485 Eigenvalues --- 0.14915 0.15199 0.15567 0.15946 0.15985 Eigenvalues --- 0.15992 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16027 0.16061 0.16082 0.16524 0.17171 Eigenvalues --- 0.18075 0.19783 0.20553 0.21855 0.22180 Eigenvalues --- 0.22646 0.22872 0.23107 0.23983 0.24095 Eigenvalues --- 0.24264 0.24526 0.24769 0.24991 0.25073 Eigenvalues --- 0.25265 0.25892 0.26743 0.27061 0.27962 Eigenvalues --- 0.28602 0.29446 0.29858 0.30400 0.32144 Eigenvalues --- 0.33249 0.33306 0.34225 0.34654 0.34976 Eigenvalues --- 0.35013 0.35055 0.35360 0.35404 0.35830 Eigenvalues --- 0.35935 0.35954 0.35983 0.36031 0.36065 Eigenvalues --- 0.36161 0.36345 0.36490 0.36542 0.36829 Eigenvalues --- 0.37670 0.41248 0.42197 0.42595 0.43011 Eigenvalues --- 0.43770 0.45100 0.45672 0.46366 0.46959 Eigenvalues --- 0.47177 0.47441 0.47993 0.48209 0.48376 Eigenvalues --- 0.48668 0.49767 0.50123 0.51845 0.52709 Eigenvalues --- 0.53599 0.53852 0.56071 0.57417 0.61668 Eigenvalues --- 0.65903 0.66564 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.35565006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38855 0.61145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11708 0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 0.00000 2.07564 A47 2.20750 0.00000 -0.00000 0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 -0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.273598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564389 2.599736 2 9 0 -3.557546 -0.955310 1.729926 3 9 0 -6.923249 -0.957183 -1.512693 4 8 0 -0.782808 0.323100 -1.210250 5 7 0 -2.190547 1.985934 0.815605 6 7 0 1.565210 -1.041314 0.233660 7 7 0 -1.982725 2.729266 -0.292242 8 7 0 -3.806383 3.454607 0.811095 9 7 0 8.667104 0.760892 -1.745541 10 6 0 -1.503992 -0.181538 -0.113313 11 6 0 -0.863008 -1.542947 0.272733 12 6 0 -1.380967 0.814006 1.059724 13 6 0 -2.968605 -0.394065 -0.487074 14 6 0 -0.774515 -2.470672 -0.935664 15 6 0 0.493456 -1.360927 0.887012 16 6 0 -3.929609 -0.773157 0.442979 17 6 0 -3.407215 -0.213259 -1.795953 18 6 0 2.658373 -0.932558 1.061912 19 6 0 -5.260545 -0.969099 0.133829 20 6 0 -4.733954 -0.399370 -2.159465 21 6 0 -3.286346 2.421589 1.449625 22 6 0 2.399047 -1.179731 2.382767 23 6 0 -5.637139 -0.774497 -1.182892 24 6 0 3.955787 -0.572925 0.480533 25 6 0 -2.976779 3.597030 -0.247055 26 6 0 5.120947 -0.528506 1.253784 27 6 0 4.037091 -0.265686 -0.881605 28 6 0 6.333026 -0.185128 0.687680 29 6 0 5.244471 0.078312 -1.459410 30 6 0 6.401146 0.120769 -0.675776 31 6 0 7.651175 0.474079 -1.265726 32 1 0 -1.516321 -1.984655 1.025784 33 1 0 -0.338647 1.115809 1.145257 34 1 0 -1.705254 0.377010 1.998948 35 1 0 -0.101528 -2.047640 -1.677073 36 1 0 -1.756195 -2.607058 -1.386150 37 1 0 -0.393825 -3.444341 -0.632734 38 1 0 -1.026856 1.259208 -1.300691 39 1 0 -2.679473 0.074665 -2.539643 40 1 0 -5.971751 -1.258833 0.891612 41 1 0 -5.066921 -0.258234 -3.176684 42 1 0 -3.653767 1.967932 2.354817 43 1 0 3.073760 -1.158474 3.221036 44 1 0 -3.098796 4.356370 -1.001093 45 1 0 5.085970 -0.768426 2.306859 46 1 0 3.137386 -0.300111 -1.477302 47 1 0 7.227799 -0.154476 1.292094 48 1 0 5.298376 0.314746 -2.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724074 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941211 3.369805 6.039982 2.975036 0.000000 6 N 2.557699 5.337494 8.666647 3.075661 4.858869 7 N 5.852263 4.488354 6.283963 2.841157 1.350206 8 N 7.008600 4.511490 5.880369 4.799393 2.183562 9 N 9.328481 12.824441 15.686463 9.475179 11.222691 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809209 12 C 3.543378 2.883946 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140888 6.358502 2.807246 4.993338 15 C 1.743265 4.157602 7.805710 2.977130 4.290741 16 C 5.210170 1.351978 3.580559 3.719853 3.282647 17 C 6.197013 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251753 9.921527 4.310583 5.664830 19 C 6.520929 2.334078 2.340035 4.850408 4.315313 20 C 7.351547 4.101265 2.349997 4.127291 4.583627 21 C 5.785892 3.399348 5.780874 4.212635 1.338862 22 C 1.710311 5.996463 10.105907 5.029163 5.791530 23 C 7.462311 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626098 11.066799 5.110371 6.666143 25 C 6.972018 4.996953 6.157705 4.057077 2.083995 26 C 4.692372 8.702018 12.365267 6.453760 7.744183 27 C 4.963144 8.060657 11.000251 4.866837 6.836212 28 C 6.063410 9.975113 13.459813 7.382108 8.796658 29 C 6.277320 9.418904 12.211819 6.037391 8.005887 30 C 6.748412 10.301500 13.394100 7.206649 8.917413 31 C 8.171194 11.689847 14.646616 8.435516 10.172372 32 H 2.788437 2.392064 6.060894 3.296001 4.032906 33 H 3.236825 3.872039 7.397228 2.524693 2.072516 34 H 3.184688 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974423 6.910282 2.510473 5.181425 36 H 4.820697 3.960186 5.425546 3.092612 5.111943 37 H 3.909471 4.667608 7.042276 3.831246 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329452 3.892260 40 H 6.938958 2.573574 2.603272 5.817686 4.983151 41 H 8.298897 5.180632 2.589083 4.749572 5.408159 42 H 5.648160 2.990834 5.848372 4.863906 2.123796 43 H 2.442501 6.799919 11.062952 6.058422 6.586830 44 H 7.925244 5.990231 6.566737 4.655622 3.121582 45 H 4.421343 8.664765 12.603411 6.928495 7.921998 46 H 4.892427 7.452363 10.082131 3.978394 6.234605 47 H 6.760321 10.823895 14.448645 8.405928 9.670245 48 H 7.097918 9.901314 12.328217 6.218998 8.363679 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589603 10.927279 13.014621 0.000000 10 C 3.206182 2.955331 4.401941 10.344251 0.000000 11 C 2.479799 4.452501 5.824846 10.010202 1.553488 12 C 3.578345 2.420361 3.594055 10.432452 1.543457 13 C 4.636147 3.281024 4.147215 11.760416 1.526419 14 C 2.980720 5.377092 6.881302 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845392 2.526145 16 C 5.505339 4.074049 4.245548 12.877115 2.557947 17 C 5.434153 3.598441 4.517663 12.113658 2.540580 18 C 1.375804 6.064856 7.816853 6.845028 4.389814 19 C 6.826867 4.960196 4.705576 14.159954 3.846170 20 C 6.768944 4.565539 4.953559 13.457559 3.829731 21 C 6.083409 2.197314 1.321092 12.484068 3.520772 22 C 2.309352 6.452586 7.902823 7.752256 4.739253 23 C 7.345178 5.140463 5.021252 14.397408 4.310279 24 C 2.448508 6.838682 8.751089 5.378753 5.505908 25 C 6.509607 1.320303 1.352112 12.077630 4.057655 26 C 3.734554 7.966520 9.785621 4.820137 6.773416 27 C 2.820570 6.749465 8.844541 4.820504 5.594726 28 C 4.865312 8.865983 10.773603 3.501919 7.877846 29 C 4.202025 7.786026 9.923332 3.501742 6.886309 30 C 5.056064 8.788666 10.840613 2.586256 7.930886 31 C 6.448531 9.942111 12.019666 1.159566 9.250674 32 H 3.318612 4.916887 5.905595 10.905063 2.132820 33 H 3.018089 2.715260 4.196049 9.465000 2.150613 34 H 3.977917 3.295398 3.911182 11.034236 2.194112 35 H 2.727931 5.317470 7.084606 9.207684 2.809730 36 H 4.013361 5.452000 6.765717 10.959808 2.750793 37 H 3.219160 6.383883 7.831071 10.051008 3.485419 38 H 3.790177 2.022801 4.123734 9.716948 1.926986 39 H 5.191719 3.547277 4.890948 11.395012 2.708223 40 H 7.568751 5.763573 5.187660 15.010994 4.704393 41 H 7.498587 5.172758 5.592542 13.845946 4.699424 42 H 6.386907 3.221634 2.148621 13.041232 3.915791 43 H 3.348711 7.281874 8.626975 7.722458 5.747008 44 H 7.239653 2.096558 2.144267 12.325505 4.891234 45 H 4.094921 8.303953 9.957172 5.620078 7.044805 46 H 2.438956 6.066055 8.218916 5.636973 4.839102 47 H 5.828523 9.780585 11.619380 3.483780 8.844211 48 H 4.828578 7.985772 10.188211 3.483553 7.230018 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838858 4.483988 17 C 3.538435 3.649089 1.392206 3.573111 4.871415 18 C 3.659987 4.400768 5.861076 4.259205 2.213810 19 C 4.436995 4.368966 2.443190 4.850052 5.816300 20 C 4.712492 4.803955 2.431744 4.633048 6.126290 21 C 4.793244 2.523255 3.432153 5.994423 5.376883 22 C 3.901945 4.473694 6.137177 4.769697 2.429278 23 C 5.049919 5.066327 2.783876 5.155894 6.497123 24 C 4.919848 5.544365 6.993958 5.289878 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641904 8.275839 6.581958 4.716049 27 C 5.193733 5.855754 7.017971 5.293056 4.109125 28 C 7.334764 7.787322 9.377848 7.640425 5.960102 29 C 6.552107 7.126269 8.283912 6.557425 5.490833 30 C 7.512360 8.003363 9.385781 7.633690 6.287967 31 C 8.884063 9.332892 10.683618 8.931560 7.696393 32 H 1.090417 2.802137 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715774 1.085481 2.893253 4.193746 3.015154 35 H 2.153209 4.161254 3.517177 1.086993 2.720314 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676878 3.756185 3.736643 39 H 3.718289 3.897202 2.125170 3.560948 4.885731 40 H 5.153929 5.039863 3.415770 5.640811 6.466015 41 H 5.587651 5.716914 3.413998 5.323701 6.974765 42 H 4.944661 2.859096 3.758300 6.230454 5.516812 43 H 4.933401 5.329778 7.130538 5.814571 3.485200 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334658 6.773531 8.533603 6.910635 4.843367 46 H 4.539869 5.300308 6.186477 4.506404 3.702117 47 H 8.272128 8.666187 10.353235 8.623497 6.853538 48 H 7.012098 7.590884 8.540873 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618912 6.743601 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410796 4.182202 6.836688 4.138303 4.804051 22 C 6.631740 7.218619 1.368577 7.985702 8.492381 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888027 7.715281 1.466499 9.231356 9.083573 25 C 4.525767 4.135537 7.347483 5.119589 4.766150 26 C 9.090095 9.062551 2.502867 10.451019 10.430054 27 C 8.091994 7.500432 2.474437 9.379336 8.864651 28 C 10.282380 10.051942 3.768524 11.633239 11.429356 29 C 9.407860 8.663138 3.750577 10.676650 10.014351 30 C 10.429535 9.877769 4.258803 11.740456 11.245547 31 C 11.772418 11.092411 5.685473 13.067289 12.448016 32 H 2.762490 3.830865 4.305378 3.980723 4.797093 33 H 4.117814 4.453454 3.631100 5.440120 5.704005 34 H 2.948165 4.200758 4.651263 4.234474 5.202709 35 H 4.557754 3.782414 4.045059 5.572977 4.940533 36 H 3.381218 2.936678 5.318399 4.156166 3.786681 37 H 4.560060 4.568751 4.300790 5.513565 5.517198 38 H 3.949287 2.842456 4.895574 4.994730 4.151018 39 H 3.343304 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391506 1.079593 42 H 3.353324 4.695453 7.065943 4.017546 5.210534 43 H 7.544086 8.250252 2.210294 8.889732 9.512435 44 H 5.393296 4.648488 8.085404 5.858484 5.160681 45 H 9.206234 9.448571 2.733141 10.574153 10.794219 46 H 7.338505 6.552929 2.660273 8.577210 7.901467 47 H 11.206762 11.074431 4.640910 12.568370 12.452179 48 H 9.750503 8.750950 4.615154 10.960864 10.063897 21 22 23 24 25 21 C 0.000000 22 C 6.794406 0.000000 23 C 4.761444 8.801047 0.000000 24 C 7.896501 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122707 0.000000 26 C 8.912014 3.017853 11.033328 1.399103 9.211174 27 C 8.141794 3.764943 9.692285 1.398723 8.032285 28 C 9.995391 4.397584 12.129767 2.417553 10.092122 29 C 9.312801 4.943828 10.918479 2.418304 9.024419 30 C 10.181286 5.202190 12.082176 2.792498 10.010677 31 C 11.436577 6.605410 13.347101 4.219187 11.124025 32 H 4.767349 4.221305 4.829480 5.677521 5.908321 33 H 3.238306 3.780993 6.088313 4.662171 3.880042 34 H 2.642331 4.406365 5.187465 5.937621 4.126722 35 H 6.316115 4.846488 5.701587 4.826164 6.494175 36 H 5.972459 5.788613 4.296664 6.344205 6.424801 37 H 6.863820 4.692743 5.909575 5.329495 7.510080 38 H 3.744417 5.590447 5.040292 5.599661 3.221453 39 H 4.668041 7.182966 3.362981 7.318983 4.213242 40 H 4.590021 8.502944 2.156412 9.959692 5.817716 41 H 5.635125 9.354001 2.137026 9.740817 5.273944 42 H 1.077115 6.822398 4.895924 8.238580 3.143566 43 H 7.510372 1.076282 9.768407 2.937890 8.441060 44 H 3.128030 8.504423 5.727306 8.732715 1.077061 45 H 9.000374 2.719281 11.276678 2.156618 9.517752 46 H 7.565638 4.027283 8.792269 2.139469 7.354198 47 H 10.826272 5.055448 13.115510 3.397027 10.980718 48 H 9.686706 5.882199 11.069733 3.398080 9.185992 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118282 8.060078 7.492685 8.367460 33 H 5.702869 5.016352 6.812711 6.247551 7.052026 34 H 6.926201 6.456406 8.163907 7.768407 8.540113 35 H 6.178345 4.575620 7.103837 5.757322 6.927436 36 H 7.654065 6.268872 8.694942 7.498393 8.630636 37 H 6.517190 5.458828 7.590553 6.699468 7.673558 38 H 6.893239 5.305139 7.759355 6.383514 7.540674 39 H 8.694852 6.926555 9.576442 7.997237 9.270046 40 H 11.122612 10.213108 12.353217 11.537717 12.547852 41 H 11.112819 9.388849 12.037335 10.458829 11.743710 42 H 9.189128 8.637869 10.351379 9.863956 10.662915 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823985 8.502857 10.603605 9.387329 10.406491 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370300 3.318745 0.000000 34 H 9.910111 2.561290 1.772633 0.000000 35 H 8.162885 3.051399 4.246078 4.686575 0.000000 36 H 9.899824 2.502469 4.719873 4.512886 1.770736 37 H 8.970882 2.478176 4.894820 4.821650 1.768291 38 H 8.713545 4.021779 2.544966 3.482257 3.454437 39 H 10.416558 4.278550 4.487976 4.651808 3.448768 40 H 13.901123 4.516158 6.118425 4.701613 6.455995 41 H 12.881693 5.766110 6.551621 6.204152 5.486887 42 H 11.964181 4.685931 3.630312 2.540547 6.708155 43 H 6.614303 5.154662 4.596275 5.166254 5.904620 44 H 11.432589 6.842592 4.767230 5.174700 7.102951 45 H 4.570280 6.834516 5.858851 6.894024 6.664701 46 H 4.584586 5.546180 4.578804 5.999497 3.685693 47 H 2.667729 8.937567 7.673740 8.976723 8.131363 48 H 2.667348 8.015276 6.767179 8.330976 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792730 0.000000 39 H 3.061801 4.609109 2.381026 0.000000 40 H 4.977632 6.181693 5.966465 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206943 6.988946 4.556938 5.337551 4.233915 43 H 6.830301 5.665763 6.565535 8.234424 9.341175 44 H 7.102125 8.264602 3.738330 4.569023 6.585341 45 H 7.989625 6.769777 7.381894 9.192469 11.158702 46 H 5.410863 4.803013 4.450121 5.924936 9.460828 47 H 9.690216 8.521580 8.767004 10.624911 13.251721 48 H 7.718283 7.075612 6.509095 7.981508 11.877619 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392879 7.468893 0.000000 44 H 5.468207 4.156292 9.291950 0.000000 45 H 11.550356 9.158218 2.244293 10.207668 0.000000 46 H 8.378561 8.120893 4.776528 7.797407 4.282076 47 H 13.082082 11.137435 4.688803 11.499783 2.448288 48 H 10.402366 10.322874 6.323708 9.440904 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007526972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609365526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3330 2933. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003251 -0.000002037 2 9 0.000000406 -0.000003337 -0.000000813 3 9 0.000000120 0.000000013 -0.000000526 4 8 -0.000000234 0.000001392 0.000000625 5 7 -0.000000480 -0.000001688 0.000002876 6 7 0.000000254 0.000000134 -0.000001423 7 7 -0.000000921 -0.000000159 0.000003991 8 7 -0.000000994 -0.000002127 0.000005114 9 7 -0.000000312 0.000004856 0.000000329 10 6 0.000000026 -0.000000265 0.000000025 11 6 0.000000476 -0.000000637 -0.000001844 12 6 -0.000000174 -0.000001824 0.000001353 13 6 0.000000060 -0.000000212 -0.000000131 14 6 0.000000599 0.000001024 -0.000003092 15 6 0.000000418 -0.000001046 -0.000001707 16 6 0.000000226 -0.000001729 -0.000000534 17 6 -0.000000154 0.000001399 0.000000114 18 6 0.000000362 -0.000000650 -0.000001291 19 6 0.000000240 -0.000001698 -0.000000700 20 6 -0.000000097 0.000001499 0.000000035 21 6 -0.000000609 -0.000002923 0.000003683 22 6 0.000000511 -0.000002503 -0.000001651 23 6 0.000000094 -0.000000051 -0.000000410 24 6 0.000000173 0.000000489 -0.000000981 25 6 -0.000000972 -0.000000625 0.000005110 26 6 0.000000312 -0.000000208 -0.000001024 27 6 0.000000003 0.000002373 -0.000000648 28 6 0.000000113 0.000000927 -0.000000877 29 6 -0.000000004 0.000003494 -0.000000127 30 6 0.000000003 0.000002781 -0.000000338 31 6 -0.000000679 0.000003768 0.000000273 32 1 0.000000628 -0.000001812 -0.000002375 33 1 -0.000000250 -0.000001631 0.000001649 34 1 0.000000037 -0.000003163 0.000000789 35 1 0.000000411 0.000002198 -0.000002586 36 1 0.000000597 0.000001334 -0.000003185 37 1 0.000000908 0.000000721 -0.000004419 38 1 -0.000000506 0.000001422 0.000001903 39 1 -0.000000271 0.000002594 0.000000475 40 1 0.000000416 -0.000002910 -0.000001006 41 1 -0.000000233 0.000002756 0.000000243 42 1 -0.000000395 -0.000004197 0.000003100 43 1 0.000000598 -0.000003415 -0.000001686 44 1 -0.000001391 0.000000439 0.000006217 45 1 0.000000394 -0.000001654 -0.000001338 46 1 -0.000000098 0.000002893 -0.000000544 47 1 0.000000097 0.000000319 -0.000000723 48 1 -0.000000377 0.000004892 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000354 RMS 0.000000053 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= 2.09D-11 DEPred=-1.27D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00238 0.00320 0.00409 0.00632 Eigenvalues --- 0.00817 0.00997 0.01285 0.01470 0.01610 Eigenvalues --- 0.01719 0.01868 0.01946 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02233 Eigenvalues --- 0.02240 0.02244 0.02257 0.02281 0.02285 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02540 0.02616 0.02777 0.03271 0.04016 Eigenvalues --- 0.04921 0.05037 0.05172 0.05405 0.05598 Eigenvalues --- 0.05671 0.05744 0.06032 0.06411 0.06536 Eigenvalues --- 0.07540 0.08244 0.08649 0.09360 0.12466 Eigenvalues --- 0.14753 0.15163 0.15573 0.15938 0.15986 Eigenvalues --- 0.15991 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16027 0.16062 0.16080 0.16539 0.17176 Eigenvalues --- 0.18022 0.19729 0.20587 0.21806 0.22163 Eigenvalues --- 0.22540 0.22854 0.23099 0.23945 0.24053 Eigenvalues --- 0.24281 0.24489 0.24764 0.24988 0.25072 Eigenvalues --- 0.25264 0.25895 0.26758 0.26986 0.27849 Eigenvalues --- 0.28552 0.29440 0.29829 0.30253 0.31997 Eigenvalues --- 0.33188 0.33255 0.34217 0.34656 0.34976 Eigenvalues --- 0.35012 0.35057 0.35358 0.35395 0.35822 Eigenvalues --- 0.35934 0.35950 0.35982 0.36030 0.36065 Eigenvalues --- 0.36160 0.36339 0.36486 0.36538 0.36829 Eigenvalues --- 0.37715 0.41383 0.42192 0.42630 0.43010 Eigenvalues --- 0.43761 0.45054 0.45479 0.46351 0.46929 Eigenvalues --- 0.47145 0.47438 0.47973 0.48212 0.48377 Eigenvalues --- 0.48673 0.49828 0.50092 0.51811 0.52619 Eigenvalues --- 0.53604 0.53834 0.56003 0.57398 0.61465 Eigenvalues --- 0.65861 0.66586 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.50449217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20877 0.79123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 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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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.399659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564372 2.599745 2 9 0 -3.557550 -0.955312 1.729925 3 9 0 -6.923243 -0.957194 -1.512706 4 8 0 -0.782805 0.323104 -1.210243 5 7 0 -2.190556 1.985937 0.815606 6 7 0 1.565212 -1.041311 0.233665 7 7 0 -1.982729 2.729270 -0.292239 8 7 0 -3.806396 3.454604 0.811086 9 7 0 8.667104 0.760877 -1.745553 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272742 12 6 0 -1.380974 0.814010 1.059729 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774512 -2.470669 -0.935653 15 6 0 0.493458 -1.360919 0.887019 16 6 0 -3.929609 -0.773160 0.442976 17 6 0 -3.407210 -0.213260 -1.795954 18 6 0 2.658376 -0.932552 1.061916 19 6 0 -5.260544 -0.969105 0.133822 20 6 0 -4.733947 -0.399374 -2.159470 21 6 0 -3.286359 2.421588 1.449619 22 6 0 2.399051 -1.179717 2.382772 23 6 0 -5.637134 -0.774505 -1.182901 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247058 26 6 0 5.120956 -0.528533 1.253776 27 6 0 4.037087 -0.265663 -0.881600 28 6 0 6.333035 -0.185159 0.687669 29 6 0 5.244466 0.078332 -1.459408 30 6 0 6.401147 0.120762 -0.675783 31 6 0 7.651176 0.474068 -1.265736 32 1 0 -1.516318 -1.984649 1.025793 33 1 0 -0.338655 1.115816 1.145266 34 1 0 -1.705264 0.377014 1.998951 35 1 0 -0.101528 -2.047638 -1.677064 36 1 0 -1.756192 -2.607059 -1.386138 37 1 0 -0.393820 -3.444337 -0.632721 38 1 0 -1.026855 1.259212 -1.300685 39 1 0 -2.679465 0.074667 -2.539641 40 1 0 -5.971751 -1.258842 0.891602 41 1 0 -5.066910 -0.258239 -3.176690 42 1 0 -3.653784 1.967929 2.354809 43 1 0 3.073763 -1.158455 3.221041 44 1 0 -3.098802 4.356371 -1.001097 45 1 0 5.085984 -0.768474 2.306846 46 1 0 3.137376 -0.300067 -1.477291 47 1 0 7.227812 -0.154528 1.292076 48 1 0 5.298366 0.314784 -2.512193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518637 4.240064 6.279779 0.000000 5 N 4.941210 3.369807 6.039981 2.975036 0.000000 6 N 2.557699 5.337498 8.666646 3.075659 4.858876 7 N 5.852259 4.488357 6.283966 2.841158 1.350206 8 N 7.008600 4.511491 5.880366 4.799392 2.183562 9 N 9.328481 12.824447 15.686456 9.475178 11.222704 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664838 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101264 2.349997 4.127291 4.583625 21 C 5.785893 3.399349 5.780870 4.212634 1.338861 22 C 1.710311 5.996471 10.105910 5.029159 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666154 25 C 6.972016 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702030 12.365270 6.453764 7.744208 27 C 4.963143 8.060657 11.000243 4.866828 6.836208 28 C 6.063410 9.975124 13.459813 7.382112 8.796682 29 C 6.277319 9.418905 12.211810 6.037383 8.005885 30 C 6.748412 10.301506 13.394096 7.206647 8.917425 31 C 8.171194 11.689853 14.646610 8.435514 10.172385 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236820 3.872039 7.397228 2.524694 2.072516 34 H 3.184691 2.297484 6.429553 3.339575 2.055346 35 H 4.386821 4.974418 6.910273 2.510474 5.181425 36 H 4.820698 3.960177 5.425540 3.092617 5.111943 37 H 3.909473 4.667604 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302761 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648165 2.990833 5.848365 4.863904 2.123795 43 H 2.442501 6.799928 11.062956 6.058417 6.586834 44 H 7.925241 5.990234 6.566739 4.655622 3.121582 45 H 4.421344 8.664782 12.603418 6.928503 7.922034 46 H 4.892425 7.452357 10.082119 3.978376 6.234585 47 H 6.760321 10.823909 14.448648 8.405934 9.670278 48 H 7.097917 9.901311 12.328204 6.218986 8.363668 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589602 10.927289 13.014637 0.000000 10 C 3.206184 2.955333 4.401940 10.344253 0.000000 11 C 2.479799 4.452502 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281026 4.147213 11.760414 1.526419 14 C 2.980718 5.377094 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877116 2.557947 17 C 5.434151 3.598442 4.517658 12.113651 2.540579 18 C 1.375804 6.064860 7.816862 6.845027 4.389816 19 C 6.826868 4.960199 4.705575 14.159953 3.846170 20 C 6.768942 4.565540 4.953554 13.457551 3.829731 21 C 6.083417 2.197314 1.321092 12.484085 3.520771 22 C 2.309352 6.452586 7.902829 7.752256 4.739254 23 C 7.345177 5.140465 5.021249 14.397403 4.310279 24 C 2.448508 6.838689 8.751101 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077642 4.057656 26 C 3.734553 7.966542 9.785652 4.820137 6.773423 27 C 2.820570 6.749456 8.844535 4.820504 5.594721 28 C 4.865311 8.866005 10.773633 3.501919 7.877853 29 C 4.202025 7.786020 9.923330 3.501742 6.886306 30 C 5.056064 8.788674 10.840628 2.586256 7.930888 31 C 6.448530 9.942120 12.019682 1.159566 9.250676 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018099 2.715259 4.196050 9.465015 2.150614 34 H 3.977926 3.295398 3.911182 11.034251 2.194112 35 H 2.727929 5.317472 7.084604 9.207679 2.809729 36 H 4.013359 5.452003 6.765714 10.959803 2.750794 37 H 3.219155 6.383884 7.831069 10.050998 3.485419 38 H 3.790177 2.022802 4.123733 9.716949 1.926986 39 H 5.191716 3.547277 4.890943 11.395004 2.708223 40 H 7.568752 5.763576 5.187660 15.010994 4.704393 41 H 7.498584 5.172759 5.592536 13.845935 4.699424 42 H 6.386916 3.221634 2.148621 13.041251 3.915789 43 H 3.348711 7.281872 8.626981 7.722458 5.747008 44 H 7.239656 2.096558 2.144267 12.325515 4.891235 45 H 4.094919 8.303985 9.957215 5.620078 7.044816 46 H 2.438957 6.066029 8.218893 5.636973 4.839090 47 H 5.828522 9.780614 11.619421 3.483780 8.844221 48 H 4.828578 7.985755 10.188197 3.483552 7.230011 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376886 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157109 26 C 6.148110 6.641925 8.275845 6.581948 4.716049 27 C 5.193733 5.855752 7.017965 5.293058 4.109125 28 C 7.334763 7.787342 9.377853 7.640416 5.960101 29 C 6.552106 7.126271 8.283906 6.557426 5.490833 30 C 7.512359 8.003374 9.385780 7.633684 6.287966 31 C 8.884061 9.332903 10.683617 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039863 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230449 5.516816 43 H 4.933402 5.329782 7.130540 5.814571 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334657 6.773559 8.533613 6.910622 4.843366 46 H 4.539869 5.300295 6.186465 4.506413 3.702117 47 H 8.272127 8.666213 10.353243 8.623485 6.853537 48 H 7.012098 7.590878 8.540863 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182198 6.836699 4.138300 4.804047 22 C 6.631744 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083570 25 C 4.525769 4.135536 7.347488 5.119591 4.766149 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091990 7.500423 2.474437 9.379331 8.864641 28 C 10.282387 10.051942 3.768524 11.633245 11.429355 29 C 9.407857 8.663128 3.750576 10.676645 10.014340 30 C 10.429537 9.877764 4.258803 11.740456 11.245540 31 C 11.772419 11.092405 5.685472 13.067288 12.448009 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117814 4.453454 3.631109 5.440120 5.704005 34 H 2.948164 4.200756 4.651274 4.234473 5.202708 35 H 4.557748 3.782408 4.045058 5.572969 4.940526 36 H 3.381211 2.936679 5.318398 4.156158 3.786679 37 H 4.560057 4.568751 4.300785 5.513562 5.517197 38 H 3.949287 2.842456 4.895573 4.994730 4.151017 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353320 4.695447 7.065956 4.017540 5.210527 43 H 7.544092 8.250252 2.210294 8.889739 9.512436 44 H 5.393299 4.648488 8.085408 5.858487 5.160682 45 H 9.206246 9.448576 2.733140 10.574164 10.794224 46 H 7.338496 6.552914 2.660272 8.577200 7.901452 47 H 11.206772 11.074434 4.640910 12.568378 12.452180 48 H 9.750496 8.750936 4.615154 10.960855 10.063882 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896515 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202266 8.122716 0.000000 26 C 8.912044 3.017854 11.033331 1.399103 9.211200 27 C 8.141791 3.764942 9.692278 1.398724 8.032276 28 C 9.995421 4.397585 12.129769 2.417553 10.092147 29 C 9.312802 4.943827 10.918471 2.418304 9.024413 30 C 10.181302 5.202190 12.082172 2.792497 10.010688 31 C 11.436593 6.605410 13.347096 4.219186 11.124036 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662184 3.880042 34 H 2.642331 4.406374 5.187464 5.937634 4.126721 35 H 6.316113 4.846488 5.701579 4.826161 6.494175 36 H 5.972455 5.788612 4.296658 6.344202 6.424802 37 H 6.863818 4.692742 5.909572 5.329488 7.510080 38 H 3.744416 5.590444 5.040292 5.599661 3.221453 39 H 4.668036 7.182963 3.362981 7.318978 4.213239 40 H 4.590019 8.502951 2.156413 9.959695 5.817719 41 H 5.635120 9.354000 2.137026 9.740812 5.273942 42 H 1.077114 6.822410 4.895917 8.238595 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727309 8.732722 1.077061 45 H 9.000415 2.719283 11.276686 2.156618 9.517790 46 H 7.565619 4.027282 8.792257 2.139469 7.354170 47 H 10.826310 5.055449 13.115515 3.397027 10.980754 48 H 9.686696 5.882198 11.069721 3.398080 9.185974 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702895 5.016352 6.812736 6.247555 7.052041 34 H 6.926224 6.456408 8.163929 7.768411 8.540127 35 H 6.178336 4.575623 7.103829 5.757323 6.927431 36 H 7.654057 6.268874 8.694933 7.498394 8.630631 37 H 6.517172 5.458832 7.590536 6.699468 7.673549 38 H 6.893249 5.305128 7.759364 6.383505 7.540675 39 H 8.694851 6.926543 9.576440 7.997225 9.270039 40 H 11.122620 10.213104 12.353224 11.537713 12.547853 41 H 11.112818 9.388837 12.037332 10.458816 11.743701 42 H 9.189160 8.637869 10.351410 9.863959 10.662934 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824009 8.502845 10.603629 9.387320 10.406499 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370314 3.318742 0.000000 34 H 9.910125 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512883 1.770736 37 H 8.970873 2.478177 4.894821 4.821650 1.768291 38 H 8.713546 4.021779 2.544967 3.482256 3.454438 39 H 10.416549 4.278553 4.487976 4.651807 3.448765 40 H 13.901123 4.516159 6.118425 4.701613 6.455987 41 H 12.881682 5.766114 6.551621 6.204150 5.486880 42 H 11.964200 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596276 5.166263 5.904621 44 H 11.432599 6.842592 4.767229 5.174700 7.102951 45 H 4.570280 6.834514 5.858885 6.894055 6.664689 46 H 4.584586 5.546180 4.578790 5.999489 3.685704 47 H 2.667728 8.937565 7.673770 8.976751 8.131352 48 H 2.667347 8.015277 6.767175 8.330974 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609111 2.381025 0.000000 40 H 4.977623 6.181689 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206936 6.988943 4.556937 5.337545 4.233910 43 H 6.830302 5.665763 6.565530 8.234421 9.341183 44 H 7.102127 8.264603 3.738330 4.569021 6.585344 45 H 7.989613 6.769753 7.381910 9.192472 11.158714 46 H 5.410872 4.803028 4.450097 5.924918 9.460820 47 H 9.690205 8.521558 8.767018 10.624911 13.251731 48 H 7.718287 7.075619 6.509079 7.981491 11.877612 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468905 0.000000 44 H 5.468206 4.156292 9.291949 0.000000 45 H 11.550359 9.158262 2.244297 10.207705 0.000000 46 H 8.378545 8.120878 4.776526 7.797377 4.282076 47 H 13.082081 11.137476 4.688805 11.499818 2.448288 48 H 10.402349 10.322867 6.323706 9.440882 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005819737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607658281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3035 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3328 2777. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000630 -0.000003229 -0.000002043 2 9 0.000000389 -0.000003334 -0.000000818 3 9 0.000000134 0.000000011 -0.000000519 4 8 -0.000000232 0.000001407 0.000000661 5 7 -0.000000443 -0.000001748 0.000003014 6 7 0.000000298 0.000000146 -0.000001366 7 7 -0.000000831 -0.000000167 0.000003891 8 7 -0.000000832 -0.000002147 0.000005055 9 7 -0.000000394 0.000004825 0.000000362 10 6 0.000000021 -0.000000331 -0.000000001 11 6 0.000000424 -0.000000558 -0.000001841 12 6 -0.000000178 -0.000001821 0.000001327 13 6 0.000000043 -0.000000193 -0.000000108 14 6 0.000000613 0.000001003 -0.000003073 15 6 0.000000474 -0.000001099 -0.000001745 16 6 0.000000201 -0.000001748 -0.000000525 17 6 -0.000000134 0.000001401 0.000000142 18 6 0.000000320 -0.000000618 -0.000001379 19 6 0.000000276 -0.000001697 -0.000000702 20 6 -0.000000140 0.000001496 0.000000034 21 6 -0.000000689 -0.000002911 0.000003659 22 6 0.000000556 -0.000002538 -0.000001655 23 6 0.000000100 -0.000000047 -0.000000418 24 6 0.000000178 0.000000499 -0.000000990 25 6 -0.000001189 -0.000000531 0.000005162 26 6 0.000000224 -0.000000205 -0.000001035 27 6 -0.000000043 0.000002329 -0.000000559 28 6 0.000000077 0.000000907 -0.000000694 29 6 -0.000000180 0.000003440 -0.000000217 30 6 -0.000000080 0.000002747 -0.000000298 31 6 -0.000000297 0.000003886 0.000000105 32 1 0.000000629 -0.000001809 -0.000002368 33 1 -0.000000266 -0.000001620 0.000001629 34 1 0.000000046 -0.000003183 0.000000818 35 1 0.000000425 0.000002207 -0.000002595 36 1 0.000000598 0.000001334 -0.000003187 37 1 0.000000912 0.000000726 -0.000004425 38 1 -0.000000483 0.000001430 0.000001894 39 1 -0.000000280 0.000002596 0.000000462 40 1 0.000000415 -0.000002914 -0.000001021 41 1 -0.000000232 0.000002763 0.000000251 42 1 -0.000000392 -0.000004217 0.000003108 43 1 0.000000596 -0.000003400 -0.000001683 44 1 -0.000001361 0.000000426 0.000006216 45 1 0.000000395 -0.000001606 -0.000001344 46 1 -0.000000080 0.000002863 -0.000000545 47 1 0.000000130 0.000000364 -0.000000716 48 1 -0.000000346 0.000004868 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 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 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -3.77D-11 DEPred=-1.40D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00228 0.00333 0.00348 0.00617 Eigenvalues --- 0.00821 0.00996 0.01293 0.01452 0.01610 Eigenvalues --- 0.01719 0.01868 0.01946 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02234 Eigenvalues --- 0.02240 0.02245 0.02257 0.02278 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02540 0.02617 0.02779 0.03274 0.04046 Eigenvalues --- 0.04930 0.05108 0.05179 0.05403 0.05612 Eigenvalues --- 0.05673 0.05747 0.06027 0.06431 0.06548 Eigenvalues --- 0.07557 0.08271 0.08613 0.09387 0.12480 Eigenvalues --- 0.14838 0.15195 0.15567 0.15936 0.15987 Eigenvalues --- 0.15996 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16027 0.16063 0.16086 0.16527 0.17178 Eigenvalues --- 0.18089 0.19759 0.20721 0.21914 0.22187 Eigenvalues --- 0.22696 0.22885 0.23096 0.24013 0.24044 Eigenvalues --- 0.24264 0.24559 0.24763 0.24989 0.25076 Eigenvalues --- 0.25264 0.25886 0.26761 0.27091 0.27975 Eigenvalues --- 0.28611 0.29447 0.29848 0.30539 0.32181 Eigenvalues --- 0.33246 0.33278 0.34258 0.34654 0.34976 Eigenvalues --- 0.35014 0.35055 0.35374 0.35406 0.35814 Eigenvalues --- 0.35935 0.35954 0.35984 0.36029 0.36065 Eigenvalues --- 0.36158 0.36336 0.36483 0.36542 0.36825 Eigenvalues --- 0.37677 0.41314 0.42204 0.42627 0.43016 Eigenvalues --- 0.43757 0.45091 0.45690 0.46406 0.46950 Eigenvalues --- 0.47133 0.47447 0.47929 0.48219 0.48383 Eigenvalues --- 0.48650 0.49741 0.50118 0.51848 0.52676 Eigenvalues --- 0.53605 0.53832 0.56020 0.57428 0.61720 Eigenvalues --- 0.65879 0.66655 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.54312537D-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: 0.94868 0.05132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 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-3.13625 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D88 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07020 -0.00000 -0.00000 -0.00000 -0.00000 -3.07021 D90 0.07109 -0.00000 -0.00000 -0.00000 -0.00000 0.07109 D91 0.07337 -0.00000 -0.00000 -0.00000 -0.00000 0.07336 D92 -3.06852 -0.00000 -0.00000 -0.00000 -0.00000 -3.06853 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 -0.00000 -0.00000 -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 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 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 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.625540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564386 2.599741 2 9 0 -3.557548 -0.955305 1.729928 3 9 0 -6.923247 -0.957187 -1.512696 4 8 0 -0.782805 0.323097 -1.210248 5 7 0 -2.190547 1.985936 0.815601 6 7 0 1.565210 -1.041314 0.233664 7 7 0 -1.982723 2.729266 -0.292247 8 7 0 -3.806383 3.454608 0.811085 9 7 0 8.667099 0.760896 -1.745545 10 6 0 -1.503991 -0.181539 -0.113311 11 6 0 -0.863008 -1.542946 0.272739 12 6 0 -1.380968 0.814008 1.059724 13 6 0 -2.968604 -0.394067 -0.487073 14 6 0 -0.774515 -2.470675 -0.935655 15 6 0 0.493456 -1.360926 0.887017 16 6 0 -3.929609 -0.773156 0.442979 17 6 0 -3.407213 -0.213264 -1.795954 18 6 0 2.658374 -0.932557 1.061915 19 6 0 -5.260545 -0.969098 0.133828 20 6 0 -4.733951 -0.399375 -2.159467 21 6 0 -3.286347 2.421592 1.449618 22 6 0 2.399049 -1.179729 2.382771 23 6 0 -5.637137 -0.774500 -1.182895 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976778 3.597029 -0.247063 26 6 0 5.120952 -0.528531 1.253778 27 6 0 4.037084 -0.265660 -0.881599 28 6 0 6.333030 -0.185152 0.687673 29 6 0 5.244463 0.078339 -1.459405 30 6 0 6.401143 0.120772 -0.675778 31 6 0 7.651171 0.474083 -1.265730 32 1 0 -1.516321 -1.984652 1.025791 33 1 0 -0.338648 1.115811 1.145257 34 1 0 -1.705256 0.377014 1.998948 35 1 0 -0.101528 -2.047645 -1.677065 36 1 0 -1.756195 -2.607062 -1.386141 37 1 0 -0.393826 -3.444343 -0.632723 38 1 0 -1.026853 1.259205 -1.300691 39 1 0 -2.679469 0.074658 -2.539643 40 1 0 -5.971752 -1.258830 0.891611 41 1 0 -5.066916 -0.258243 -3.176687 42 1 0 -3.653769 1.967937 2.354810 43 1 0 3.073762 -1.158471 3.221039 44 1 0 -3.098794 4.356368 -1.001104 45 1 0 5.085981 -0.768474 2.306848 46 1 0 3.137374 -0.300066 -1.477290 47 1 0 7.227807 -0.154519 1.292081 48 1 0 5.298363 0.314793 -2.512189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941214 3.369805 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666646 3.075658 4.858868 7 N 5.852265 4.488354 6.283964 2.841157 1.350206 8 N 7.008603 4.511489 5.880369 4.799393 2.183562 9 N 9.328481 12.824440 15.686457 9.475173 11.222686 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543381 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140888 6.358500 2.807246 4.993338 15 C 1.743265 4.157603 7.805711 2.977129 4.290741 16 C 5.210173 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251755 9.921527 4.310581 5.664831 19 C 6.520932 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583627 21 C 5.785895 3.399347 5.780874 4.212635 1.338862 22 C 1.710311 5.996467 10.105909 5.029162 5.791533 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066797 5.110367 6.666142 25 C 6.972021 4.996953 6.157705 4.057076 2.083995 26 C 4.692372 8.702025 12.365269 6.453763 7.744196 27 C 4.963143 8.060653 11.000243 4.866825 6.836195 28 C 6.063410 9.975118 13.459813 7.382110 8.796668 29 C 6.277319 9.418899 12.211811 6.037380 8.005870 30 C 6.748412 10.301500 13.394096 7.206643 8.917410 31 C 8.171194 11.689846 14.646610 8.435510 10.172368 32 H 2.788438 2.392065 6.060895 3.296001 4.032906 33 H 3.236827 3.872039 7.397228 2.524693 2.072516 34 H 3.184692 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974423 6.910279 2.510473 5.181425 36 H 4.820696 3.960184 5.425544 3.092613 5.111943 37 H 3.909469 4.667608 7.042275 3.831246 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329452 3.892261 40 H 6.938962 2.573574 2.603272 5.817686 4.983151 41 H 8.298898 5.180632 2.589083 4.749572 5.408160 42 H 5.648165 2.990832 5.848371 4.863905 2.123795 43 H 2.442501 6.799924 11.062954 6.058421 6.586833 44 H 7.925247 5.990230 6.566737 4.655622 3.121582 45 H 4.421344 8.664776 12.603416 6.928502 7.922023 46 H 4.892425 7.452353 10.082121 3.978373 6.234573 47 H 6.760321 10.823902 14.448647 8.405932 9.670263 48 H 7.097917 9.901306 12.328206 6.218981 8.363652 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589602 10.927272 13.014615 0.000000 10 C 3.206181 2.955332 4.401941 10.344247 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578345 2.420361 3.594055 10.432449 1.543457 13 C 4.636146 3.281024 4.147214 11.760411 1.526419 14 C 2.980720 5.377092 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505339 4.074049 4.245548 12.877112 2.557947 17 C 5.434151 3.598442 4.517663 12.113651 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960197 4.705576 14.159950 3.846170 20 C 6.768942 4.565540 4.953559 13.457551 3.829731 21 C 6.083409 2.197314 1.321092 12.484064 3.520771 22 C 2.309352 6.452587 7.902827 7.752256 4.739254 23 C 7.345177 5.140464 5.021252 14.397402 4.310279 24 C 2.448508 6.838680 8.751089 5.378752 5.505907 25 C 6.509606 1.320303 1.352112 12.077622 4.057655 26 C 3.734553 7.966532 9.785637 4.820137 6.773420 27 C 2.820570 6.749444 8.844521 4.820504 5.594717 28 C 4.865311 8.865993 10.773615 3.501919 7.877848 29 C 4.202024 7.786006 9.923313 3.501742 6.886301 30 C 5.056064 8.788660 10.840610 2.586256 7.930883 31 C 6.448530 9.942104 12.019661 1.159566 9.250671 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018089 2.715260 4.196050 9.464997 2.150613 34 H 3.977917 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317470 7.084605 9.207683 2.809729 36 H 4.013361 5.452001 6.765717 10.959807 2.750793 37 H 3.219160 6.383883 7.831070 10.051008 3.485419 38 H 3.790174 2.022802 4.123734 9.716940 1.926986 39 H 5.191716 3.547279 4.890949 11.395004 2.708223 40 H 7.568751 5.763573 5.187660 15.010991 4.704393 41 H 7.498585 5.172760 5.592542 13.845937 4.699424 42 H 6.386908 3.221634 2.148621 13.041229 3.915791 43 H 3.348711 7.281875 8.626979 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325496 4.891234 45 H 4.094920 8.303978 9.957201 5.620078 7.044813 46 H 2.438957 6.066018 8.218881 5.636973 4.839086 47 H 5.828522 9.780602 11.619403 3.483780 8.844216 48 H 4.828578 7.985739 10.188179 3.483552 7.230005 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838857 4.483988 17 C 3.538435 3.649089 1.392205 3.573110 4.871415 18 C 3.659987 4.400770 5.861076 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850050 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376883 22 C 3.901945 4.473697 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544365 6.993957 5.289878 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641915 8.275842 6.581951 4.716049 27 C 5.193733 5.855741 7.017963 5.293061 4.109125 28 C 7.334763 7.787330 9.377850 7.640420 5.960101 29 C 6.552106 7.126258 8.283904 6.557430 5.490832 30 C 7.512359 8.003361 9.385777 7.633689 6.287966 31 C 8.884061 9.332889 10.683614 8.931559 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015155 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676878 3.756185 3.736642 39 H 3.718288 3.897203 2.125170 3.560947 4.885730 40 H 5.153929 5.039863 3.415770 5.640810 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758299 6.230452 5.516813 43 H 4.933402 5.329781 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334657 6.773550 8.533610 6.910624 4.843367 46 H 4.539869 5.300284 6.186463 4.506416 3.702117 47 H 8.272127 8.666201 10.353240 8.623488 6.853537 48 H 7.012097 7.590865 8.540861 6.864702 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743600 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182202 6.836690 4.138302 4.804051 22 C 6.631742 7.218620 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715278 1.466499 9.231356 9.083571 25 C 4.525766 4.135537 7.347483 5.119589 4.766151 26 C 9.090099 9.062553 2.502867 10.451023 10.430054 27 C 8.091988 7.500423 2.474437 9.379330 8.864642 28 C 10.282383 10.051941 3.768524 11.633241 11.429355 29 C 9.407854 8.663128 3.750576 10.676643 10.014342 30 C 10.429533 9.877764 4.258803 11.740453 11.245541 31 C 11.772415 11.092404 5.685472 13.067285 12.448009 32 H 2.762490 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631101 5.440120 5.704005 34 H 2.948165 4.200758 4.651266 4.234474 5.202710 35 H 4.557753 3.782412 4.045058 5.572975 4.940530 36 H 3.381216 2.936678 5.318399 4.156164 3.786679 37 H 4.560059 4.568751 4.300789 5.513565 5.517197 38 H 3.949287 2.842457 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353322 4.695452 7.065946 4.017544 5.210533 43 H 7.544090 8.250252 2.210294 8.889736 9.512436 44 H 5.393296 4.648488 8.085404 5.858484 5.160682 45 H 9.206242 9.448575 2.733141 10.574160 10.794223 46 H 7.338494 6.552915 2.660272 8.577199 7.901454 47 H 11.206767 11.074433 4.640910 12.568374 12.452180 48 H 9.750493 8.750936 4.615154 10.960854 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761444 8.801049 0.000000 24 C 7.896502 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202265 8.122706 0.000000 26 C 8.912029 3.017854 11.033330 1.399103 9.211189 27 C 8.141777 3.764942 9.692278 1.398723 8.032264 28 C 9.995404 4.397585 12.129768 2.417553 10.092133 29 C 9.312785 4.943827 10.918471 2.418304 9.024398 30 C 10.181284 5.202190 12.082171 2.792497 10.010672 31 C 11.436573 6.605410 13.347095 4.219186 11.124018 32 H 4.767348 4.221305 4.829481 5.677521 5.908321 33 H 3.238307 3.780996 6.088313 4.662172 3.880042 34 H 2.642331 4.406369 5.187465 5.937623 4.126722 35 H 6.316114 4.846487 5.701584 4.826162 6.494175 36 H 5.972458 5.788612 4.296662 6.344204 6.424801 37 H 6.863819 4.692741 5.909574 5.329494 7.510079 38 H 3.744417 5.590447 5.040293 5.599657 3.221453 39 H 4.668041 7.182965 3.362981 7.318979 4.213242 40 H 4.590020 8.502948 2.156412 9.959692 5.817716 41 H 5.635125 9.354001 2.137026 9.740814 5.273944 42 H 1.077114 6.822404 4.895923 8.238581 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441063 44 H 3.128030 8.504425 5.727307 8.732713 1.077061 45 H 9.000402 2.719283 11.276684 2.156618 9.517781 46 H 7.565607 4.027282 8.792258 2.139469 7.354159 47 H 10.826292 5.055449 13.115513 3.397027 10.980739 48 H 9.686679 5.882198 11.069722 3.398080 9.185957 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702883 5.016337 6.812722 6.247538 7.052024 34 H 6.926212 6.456396 8.163916 7.768398 8.540113 35 H 6.178338 4.575626 7.103831 5.757327 6.927434 36 H 7.654059 6.268876 8.694936 7.498397 8.630635 37 H 6.517179 5.458839 7.590544 6.699477 7.673558 38 H 6.893245 5.305122 7.759359 6.383498 7.540668 39 H 8.694852 6.926544 9.576440 7.997226 9.270039 40 H 11.122616 10.213102 12.353220 11.537711 12.547850 41 H 11.112819 9.388839 12.037333 10.458818 11.743703 42 H 9.189144 8.637854 10.351391 9.863942 10.662914 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.823999 8.502834 10.603616 9.387306 10.406484 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370297 3.318744 0.000000 34 H 9.910110 2.561289 1.772633 0.000000 35 H 8.162883 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502469 4.719873 4.512885 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713538 4.021779 2.544966 3.482257 3.454438 39 H 10.416550 4.278550 4.487977 4.651809 3.448766 40 H 13.901120 4.516158 6.118425 4.701614 6.455993 41 H 12.881684 5.766110 6.551621 6.204152 5.486884 42 H 11.964179 4.685930 3.630313 2.540547 6.708154 43 H 6.614303 5.154663 4.596278 5.166259 5.904619 44 H 11.432581 6.842591 4.767230 5.174700 7.102950 45 H 4.570280 6.834514 5.858875 6.894044 6.664690 46 H 4.584586 5.546181 4.578776 5.999478 3.685706 47 H 2.667728 8.937565 7.673756 8.976737 8.131354 48 H 2.667347 8.015277 6.767158 8.330961 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061801 4.609109 2.381027 0.000000 40 H 4.977630 6.181692 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337550 4.233913 43 H 6.830301 5.665762 6.565535 8.234424 9.341179 44 H 7.102125 8.264602 3.738330 4.569023 6.585341 45 H 7.989615 6.769758 7.381908 9.192473 11.158709 46 H 5.410874 4.803034 4.450090 5.924920 9.460819 47 H 9.690208 8.521567 8.767012 10.624912 13.251726 48 H 7.718290 7.075628 6.509070 7.981492 11.877610 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392879 7.468899 0.000000 44 H 5.468208 4.156292 9.291952 0.000000 45 H 11.550359 9.158246 2.244297 10.207697 0.000000 46 H 8.378548 8.120865 4.776526 7.797366 4.282076 47 H 13.082082 11.137456 4.688805 11.499804 2.448288 48 H 10.402352 10.322850 6.323706 9.440865 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008655456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610493995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2509 2063. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 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 0.000000607 -0.000003279 -0.000001973 2 9 0.000000392 -0.000003344 -0.000000875 3 9 0.000000076 0.000000003 -0.000000544 4 8 -0.000000235 0.000001359 0.000000627 5 7 -0.000000555 -0.000001865 0.000003192 6 7 0.000000291 0.000000091 -0.000001307 7 7 -0.000000746 -0.000000144 0.000003739 8 7 -0.000000841 -0.000002375 0.000004925 9 7 -0.000000352 0.000004825 0.000000348 10 6 -0.000000004 -0.000000298 -0.000000022 11 6 0.000000443 -0.000000642 -0.000001818 12 6 -0.000000102 -0.000001884 0.000001299 13 6 0.000000024 -0.000000207 -0.000000107 14 6 0.000000592 0.000001016 -0.000003088 15 6 0.000000516 -0.000000978 -0.000001795 16 6 0.000000295 -0.000001716 -0.000000512 17 6 -0.000000106 0.000001412 0.000000171 18 6 0.000000305 -0.000000663 -0.000001456 19 6 0.000000281 -0.000001713 -0.000000665 20 6 -0.000000090 0.000001518 -0.000000010 21 6 -0.000000727 -0.000002660 0.000003580 22 6 0.000000549 -0.000002446 -0.000001661 23 6 0.000000098 -0.000000066 -0.000000389 24 6 0.000000169 0.000000484 -0.000000964 25 6 -0.000001273 -0.000000368 0.000005438 26 6 0.000000230 -0.000000195 -0.000001033 27 6 -0.000000016 0.000002343 -0.000000582 28 6 0.000000090 0.000000910 -0.000000729 29 6 -0.000000134 0.000003457 -0.000000196 30 6 -0.000000062 0.000002760 -0.000000332 31 6 -0.000000444 0.000003841 0.000000157 32 1 0.000000637 -0.000001811 -0.000002381 33 1 -0.000000222 -0.000001618 0.000001653 34 1 0.000000019 -0.000003150 0.000000799 35 1 0.000000410 0.000002199 -0.000002585 36 1 0.000000599 0.000001329 -0.000003189 37 1 0.000000910 0.000000725 -0.000004425 38 1 -0.000000527 0.000001440 0.000001907 39 1 -0.000000270 0.000002622 0.000000468 40 1 0.000000411 -0.000002927 -0.000001009 41 1 -0.000000241 0.000002769 0.000000239 42 1 -0.000000362 -0.000004212 0.000003055 43 1 0.000000601 -0.000003404 -0.000001662 44 1 -0.000001341 0.000000390 0.000006225 45 1 0.000000402 -0.000001616 -0.000001342 46 1 -0.000000068 0.000002874 -0.000000544 47 1 0.000000127 0.000000347 -0.000000712 48 1 -0.000000353 0.000004864 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000186 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00214 0.00327 0.00350 0.00624 Eigenvalues --- 0.00826 0.00995 0.01286 0.01457 0.01610 Eigenvalues --- 0.01734 0.01868 0.01942 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02234 Eigenvalues --- 0.02239 0.02245 0.02257 0.02277 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02540 0.02623 0.02784 0.03274 0.04031 Eigenvalues --- 0.04941 0.05097 0.05189 0.05433 0.05631 Eigenvalues --- 0.05672 0.05747 0.06028 0.06455 0.06560 Eigenvalues --- 0.07581 0.08279 0.08641 0.09382 0.12519 Eigenvalues --- 0.14890 0.15219 0.15569 0.15954 0.15986 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16029 0.16065 0.16085 0.16570 0.17176 Eigenvalues --- 0.18066 0.19816 0.20528 0.21871 0.22193 Eigenvalues --- 0.22623 0.22878 0.23109 0.23975 0.24091 Eigenvalues --- 0.24274 0.24518 0.24766 0.24989 0.25074 Eigenvalues --- 0.25268 0.25893 0.26782 0.27056 0.27931 Eigenvalues --- 0.28575 0.29452 0.29892 0.30391 0.32131 Eigenvalues --- 0.33288 0.33320 0.34255 0.34658 0.34976 Eigenvalues --- 0.35011 0.35059 0.35369 0.35413 0.35825 Eigenvalues --- 0.35935 0.35955 0.35981 0.36029 0.36065 Eigenvalues --- 0.36161 0.36332 0.36494 0.36548 0.36843 Eigenvalues --- 0.37649 0.41385 0.42225 0.42684 0.43019 Eigenvalues --- 0.43765 0.45104 0.45668 0.46348 0.46987 Eigenvalues --- 0.47199 0.47445 0.47997 0.48231 0.48402 Eigenvalues --- 0.48626 0.49822 0.50113 0.51823 0.52624 Eigenvalues --- 0.53615 0.53836 0.56018 0.57398 0.61698 Eigenvalues --- 0.65883 0.66679 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.94560528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12073127D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 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3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 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 0.000029 0.000004 NO Predicted change in Energy=-7.839983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746745 -1.564336 2.599754 2 9 0 -3.557557 -0.955330 1.729918 3 9 0 -6.923231 -0.957211 -1.512731 4 8 0 -0.782803 0.323123 -1.210226 5 7 0 -2.190576 1.985939 0.815620 6 7 0 1.565217 -1.041305 0.233668 7 7 0 -1.982740 2.729281 -0.292217 8 7 0 -3.806431 3.454590 0.811084 9 7 0 8.667116 0.760829 -1.745574 10 6 0 -1.503994 -0.181526 -0.113297 11 6 0 -0.863002 -1.542930 0.272750 12 6 0 -1.380989 0.814016 1.059744 13 6 0 -2.968601 -0.394063 -0.487072 14 6 0 -0.774506 -2.470656 -0.935646 15 6 0 0.493463 -1.360902 0.887026 16 6 0 -3.929610 -0.773171 0.442969 17 6 0 -3.407202 -0.213249 -1.795954 18 6 0 2.658382 -0.932539 1.061917 19 6 0 -5.260541 -0.969124 0.133806 20 6 0 -4.733936 -0.399369 -2.159479 21 6 0 -3.286395 2.421575 1.449618 22 6 0 2.399056 -1.179688 2.382777 23 6 0 -5.637126 -0.774515 -1.182917 24 6 0 3.955796 -0.572923 0.480530 25 6 0 -2.976806 3.597032 -0.247045 26 6 0 5.120965 -0.528536 1.253770 27 6 0 4.037093 -0.265669 -0.881605 28 6 0 6.333045 -0.185175 0.687658 29 6 0 5.244473 0.078313 -1.459418 30 6 0 6.401156 0.120739 -0.675795 31 6 0 7.651186 0.474031 -1.265754 32 1 0 -1.516311 -1.984641 1.025802 33 1 0 -0.338673 1.115828 1.145289 34 1 0 -1.705283 0.377015 1.998963 35 1 0 -0.101527 -2.047618 -1.677058 36 1 0 -1.756186 -2.607052 -1.386127 37 1 0 -0.393805 -3.444320 -0.632717 38 1 0 -1.026854 1.259230 -1.300663 39 1 0 -2.679456 0.074689 -2.539635 40 1 0 -5.971751 -1.258872 0.891580 41 1 0 -5.066895 -0.258228 -3.176699 42 1 0 -3.653829 1.967906 2.354799 43 1 0 3.073769 -1.158417 3.221045 44 1 0 -3.098816 4.356377 -1.001080 45 1 0 5.085994 -0.768472 2.306841 46 1 0 3.137380 -0.300070 -1.477294 47 1 0 7.227824 -0.154548 1.292063 48 1 0 5.298372 0.314759 -2.512204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724086 4.673601 0.000000 4 O 4.518624 4.240065 6.279779 0.000000 5 N 4.941199 3.369814 6.039981 2.975035 0.000000 6 N 2.557699 5.337506 8.666645 3.075660 4.858894 7 N 5.852242 4.488368 6.283975 2.841159 1.350206 8 N 7.008593 4.511496 5.880353 4.799386 2.183562 9 N 9.328481 12.824465 15.686453 9.475187 11.222749 10 C 3.786640 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119173 6.344871 2.384911 3.809209 12 C 3.543366 2.883950 6.361708 2.398242 1.445141 13 C 4.970094 2.361554 4.124101 2.411435 2.822541 14 C 3.954070 4.140872 6.358488 2.807251 4.993337 15 C 1.743266 4.157610 7.805713 2.977123 4.290747 16 C 5.210178 1.351978 3.580559 3.719853 3.282650 17 C 6.197013 3.606254 3.605018 2.741942 3.624489 18 C 2.533469 6.251771 9.921529 4.310577 5.664854 19 C 6.520941 2.334078 2.340035 4.850409 4.315316 20 C 7.351551 4.101264 2.349997 4.127290 4.583621 21 C 5.785889 3.399351 5.780855 4.212629 1.338862 22 C 1.710311 5.996482 10.105915 5.029148 5.791537 23 C 7.462320 3.583561 1.340233 4.976947 4.846953 24 C 3.971400 7.626118 11.066797 5.110369 6.666179 25 C 6.972003 4.996966 6.157708 4.057074 2.083995 26 C 4.692372 8.702047 12.365272 6.453764 7.744236 27 C 4.963143 8.060670 11.000239 4.866833 6.836240 28 C 6.063410 9.975142 13.459814 7.382115 8.796716 29 C 6.277319 9.418919 12.211805 6.037391 8.005923 30 C 6.748412 10.301522 13.394093 7.206653 8.917464 31 C 8.171193 11.689870 14.646607 8.435522 10.172427 32 H 2.788442 2.392059 6.060903 3.296002 4.032904 33 H 3.236801 3.872042 7.397228 2.524695 2.072516 34 H 3.184687 2.297487 6.429552 3.339576 2.055346 35 H 4.386827 4.974408 6.910257 2.510475 5.181424 36 H 4.820703 3.960160 5.425529 3.092627 5.111942 37 H 3.909484 4.667595 7.042269 3.831249 5.900320 38 H 5.131417 4.526937 6.302765 0.971616 2.522104 39 H 6.390507 4.478961 4.486533 2.329451 3.892250 40 H 6.938973 2.573573 2.603273 5.817686 4.983156 41 H 8.298900 5.180632 2.589083 4.749572 5.408151 42 H 5.648167 2.990828 5.848340 4.863898 2.123795 43 H 2.442501 6.799940 11.062962 6.058405 6.586833 44 H 7.925226 5.990245 6.566746 4.655620 3.121583 45 H 4.421343 8.664798 12.603422 6.928500 7.922058 46 H 4.892426 7.452366 10.082113 3.978383 6.234614 47 H 6.760321 10.823928 14.448651 8.405936 9.670313 48 H 7.097917 9.901324 12.328197 6.218996 8.363707 6 7 8 9 10 6 N 0.000000 7 N 5.204024 0.000000 8 N 7.028590 2.251488 0.000000 9 N 7.589602 10.927327 13.014693 0.000000 10 C 3.206190 2.955336 4.401936 10.344266 0.000000 11 C 2.479799 4.452504 5.824842 10.010199 1.553488 12 C 3.578372 2.420361 3.594055 10.432500 1.543457 13 C 4.636150 3.281032 4.147204 11.760422 1.526419 14 C 2.980711 5.377097 6.881292 10.012128 2.539395 15 C 1.295252 4.924611 6.456301 8.845391 2.526145 16 C 5.505345 4.074062 4.245544 12.877126 2.557946 17 C 5.434150 3.598444 4.517640 12.113651 2.540579 18 C 1.375804 6.064867 7.816881 6.845027 4.389820 19 C 6.826870 4.960210 4.705570 14.159960 3.846170 20 C 6.768940 4.565545 4.953535 13.457547 3.829731 21 C 6.083437 2.197314 1.321092 12.484140 3.520765 22 C 2.309352 6.452579 7.902836 7.752256 4.739252 23 C 7.345177 5.140474 5.021236 14.397402 4.310279 24 C 2.448508 6.838706 8.751131 5.378752 5.505917 25 C 6.509625 1.320303 1.352112 12.077688 4.057655 26 C 3.734553 7.966560 9.785687 4.820137 6.773431 27 C 2.820570 6.749481 8.844569 4.820504 5.594731 28 C 4.865311 8.866030 10.773676 3.501918 7.877862 29 C 4.202025 7.786052 9.923372 3.501742 6.886317 30 C 5.056064 8.788705 10.840674 2.586255 7.930899 31 C 6.448530 9.942156 12.019733 1.159567 9.250688 32 H 3.318610 4.916889 5.905590 10.905060 2.132821 33 H 3.018124 2.715255 4.196052 9.465059 2.150614 34 H 3.977947 3.295398 3.911183 11.034289 2.194112 35 H 2.727925 5.317473 7.084594 9.207669 2.809727 36 H 4.013355 5.452011 6.765704 10.959793 2.750795 37 H 3.219141 6.383887 7.831063 10.050971 3.485419 38 H 3.790180 2.022803 4.123728 9.716965 1.926986 39 H 5.191714 3.547275 4.890922 11.395000 2.708223 40 H 7.568756 5.763589 5.187660 15.011003 4.704392 41 H 7.498581 5.172761 5.592513 13.845926 4.699423 42 H 6.386939 3.221634 2.148621 13.041311 3.915782 43 H 3.348711 7.281861 8.626987 7.722458 5.747005 44 H 7.239667 2.096558 2.144267 12.325559 4.891235 45 H 4.094919 8.303998 9.957247 5.620078 7.044822 46 H 2.438958 6.066053 8.218921 5.636973 4.839100 47 H 5.828521 9.780639 11.619467 3.483779 8.844230 48 H 4.828578 7.985790 10.188240 3.483553 7.230023 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524402 0.000000 14 C 1.526017 3.890819 3.054097 0.000000 15 C 1.500155 2.876399 3.848222 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838843 4.483992 17 C 3.538438 3.649086 1.392206 3.573109 4.871414 18 C 3.659987 4.400792 5.861080 4.259199 2.213810 19 C 4.436993 4.368967 2.443190 4.850035 5.816304 20 C 4.712494 4.803952 2.431744 4.633042 6.126290 21 C 4.793240 2.523255 3.432139 5.994413 5.376892 22 C 3.901946 4.473702 6.137180 4.769698 2.429279 23 C 5.049919 5.066326 2.783876 5.155881 6.497124 24 C 4.919848 5.544399 6.993963 5.289867 3.574060 25 C 5.581896 3.464031 3.998315 6.491620 6.157109 26 C 6.148110 6.641950 8.275850 6.581940 4.716048 27 C 5.193733 5.855781 7.017969 5.293049 4.109125 28 C 7.334762 7.787371 9.377859 7.640406 5.960101 29 C 6.552106 7.126303 8.283911 6.557415 5.490833 30 C 7.512358 8.003407 9.385786 7.633673 6.287966 31 C 8.884060 9.332937 10.683624 8.931542 7.696392 32 H 1.090417 2.802132 2.632085 2.152617 2.108910 33 H 2.846971 1.088500 3.443966 4.169305 2.625518 34 H 2.715775 1.085481 2.893252 4.193745 3.015169 35 H 2.153209 4.161257 3.517162 1.086993 2.720316 36 H 2.163795 4.222176 2.678726 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727176 38 H 3.217853 2.427993 2.676881 3.756190 3.736635 39 H 3.718293 3.897198 2.125170 3.560954 4.885728 40 H 5.153926 5.039865 3.415770 5.640792 6.466020 41 H 5.587654 5.716910 3.413998 5.323699 6.974764 42 H 4.944655 2.859096 3.758279 6.230438 5.516824 43 H 4.933402 5.329782 7.130540 5.814573 3.485201 44 H 6.436096 4.443676 4.779942 7.212148 7.011184 45 H 6.334656 6.773580 8.533618 6.910615 4.843366 46 H 4.539869 5.300322 6.186468 4.506404 3.702118 47 H 8.272126 8.666242 10.353249 8.623475 6.853537 48 H 7.012097 7.590911 8.540868 6.864686 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618922 6.743598 0.000000 19 C 1.380347 2.780321 7.973210 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410787 4.182180 6.836721 4.138291 4.804027 22 C 6.631751 7.218617 1.368577 7.985715 8.492382 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888037 7.715276 1.466499 9.231363 9.083568 25 C 4.525775 4.135529 7.347499 5.119598 4.766144 26 C 9.090112 9.062552 2.502867 10.451034 10.430053 27 C 8.091996 7.500421 2.474437 9.379334 8.864636 28 C 10.282397 10.051941 3.768524 11.633253 11.429353 29 C 9.407864 8.663126 3.750576 10.676648 10.014335 30 C 10.429546 9.877763 4.258803 11.740462 11.245537 31 C 11.772429 11.092404 5.685472 13.067294 12.448005 32 H 2.762492 3.830876 4.305378 3.980728 4.797104 33 H 4.117815 4.453452 3.631128 5.440121 5.704003 34 H 2.948165 4.200754 4.651296 4.234473 5.202706 35 H 4.557735 3.782399 4.045057 5.572954 4.940513 36 H 3.381195 2.936683 5.318395 4.156141 3.786678 37 H 4.560050 4.568754 4.300776 5.513554 5.517198 38 H 3.949291 2.842458 4.895569 4.994735 4.151020 39 H 3.343304 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637980 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353305 4.695424 7.065984 4.017521 5.210501 43 H 7.544099 8.250249 2.210294 8.889747 9.512436 44 H 5.393307 4.648485 8.085414 5.858497 5.160681 45 H 9.206256 9.448576 2.733140 10.574173 10.794224 46 H 7.338500 6.552911 2.660272 8.577200 7.901446 47 H 11.206783 11.074434 4.640909 12.568387 12.452179 48 H 9.750502 8.750933 4.615154 10.960857 10.063876 21 22 23 24 25 21 C 0.000000 22 C 6.794426 0.000000 23 C 4.761425 8.801054 0.000000 24 C 7.896548 2.531826 9.738164 0.000000 25 C 2.087154 7.657213 5.202267 8.122737 0.000000 26 C 8.912082 3.017854 11.033334 1.399103 9.211224 27 C 8.141827 3.764942 9.692276 1.398723 8.032303 28 C 9.995466 4.397585 12.129771 2.417553 10.092179 29 C 9.312845 4.943827 10.918469 2.418304 9.024448 30 C 10.181349 5.202190 12.082172 2.792497 10.010725 31 C 11.436645 6.605409 13.347096 4.219186 11.124078 32 H 4.767343 4.221307 4.829488 5.677519 5.908322 33 H 3.238310 3.780996 6.088312 4.662215 3.880040 34 H 2.642332 4.406386 5.187463 5.937662 4.126722 35 H 6.316105 4.846491 5.701563 4.826156 6.494171 36 H 5.972443 5.788613 4.296647 6.344197 6.424802 37 H 6.863812 4.692742 5.909568 5.329472 7.510079 38 H 3.744411 5.590430 5.040296 5.599664 3.221450 39 H 4.668017 7.182958 3.362981 7.318973 4.213228 40 H 4.590015 8.502961 2.156413 9.959702 5.817729 41 H 5.635098 9.353998 2.137026 9.740807 5.273934 42 H 1.077114 6.822430 4.895893 8.238634 3.143566 43 H 7.510391 1.076282 9.768416 2.937890 8.441055 44 H 3.128030 8.504417 5.727315 8.732738 1.077061 45 H 9.000451 2.719283 11.276690 2.156618 9.517810 46 H 7.565649 4.027281 8.792253 2.139469 7.354195 47 H 10.826358 5.055449 13.115518 3.397027 10.980787 48 H 9.686740 5.882197 11.069717 3.398080 9.186013 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118281 8.060075 7.492683 8.367458 33 H 5.702924 5.016389 6.812771 6.247596 7.052081 34 H 6.926254 6.456438 8.163963 7.768445 8.540162 35 H 6.178332 4.575616 7.103822 5.757314 6.927423 36 H 7.654050 6.268867 8.694925 7.498386 8.630623 37 H 6.517155 5.458811 7.590515 6.699445 7.673526 38 H 6.893251 5.305137 7.759371 6.383519 7.540687 39 H 8.694847 6.926538 9.576435 7.997220 9.270034 40 H 11.122631 10.213109 12.353234 11.537718 12.547861 41 H 11.112813 9.388829 12.037326 10.458807 11.743694 42 H 9.189206 8.637908 10.351462 9.864005 10.662986 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824028 8.502869 10.603656 9.387353 10.406533 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764185 0.000000 33 H 8.370357 3.318738 0.000000 34 H 9.910162 2.561283 1.772633 0.000000 35 H 8.162870 3.051399 4.246090 4.686578 0.000000 36 H 9.899809 2.502466 4.719878 4.512880 1.770736 37 H 8.970847 2.478178 4.894824 4.821651 1.768291 38 H 8.713561 4.021779 2.544963 3.482255 3.454439 39 H 10.416545 4.278561 4.487973 4.651804 3.448760 40 H 13.901132 4.516160 6.118426 4.701614 6.455971 41 H 12.881673 5.766122 6.551618 6.204148 5.486869 42 H 11.964257 4.685920 3.630319 2.540549 6.708141 43 H 6.614303 5.154665 4.596272 5.166272 5.904625 44 H 11.432638 6.842594 4.767227 5.174700 7.102947 45 H 4.570280 6.834513 5.858908 6.894082 6.664686 46 H 4.584586 5.546180 4.578826 5.999516 3.685695 47 H 2.667728 8.937563 7.673804 8.976785 8.131345 48 H 2.667347 8.015275 6.767218 8.331008 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935399 4.792733 0.000000 39 H 3.061820 4.609118 2.381025 0.000000 40 H 4.977602 6.181678 5.966471 4.938707 0.000000 41 H 4.436656 6.201678 4.705754 2.493301 4.286134 42 H 6.206917 6.988934 4.556931 5.337523 4.233895 43 H 6.830303 5.665765 6.565514 8.234414 9.341195 44 H 7.102131 8.264603 3.738328 4.569011 6.585358 45 H 7.989607 6.769738 7.381909 9.192468 11.158726 46 H 5.410866 4.803008 4.450108 5.924913 9.460821 47 H 9.690197 8.521537 8.767024 10.624907 13.251743 48 H 7.718278 7.075594 6.509097 7.981486 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.392876 7.468926 0.000000 44 H 5.468202 4.156292 9.291938 0.000000 45 H 11.550356 9.158306 2.244298 10.207720 0.000000 46 H 8.378536 8.120910 4.776525 7.797399 4.282076 47 H 13.082076 11.137531 4.688806 11.499846 2.448288 48 H 10.402338 10.322912 6.323706 9.440919 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620316 0.0603202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4001035274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3602873740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3329 1625. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2437 944. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000687 -0.000003246 -0.000002159 2 9 0.000000410 -0.000003318 -0.000000760 3 9 0.000000245 0.000000028 -0.000000456 4 8 -0.000000186 0.000001388 0.000000658 5 7 -0.000000429 -0.000001621 0.000002513 6 7 0.000000365 0.000000225 -0.000001530 7 7 -0.000000871 -0.000000201 0.000004213 8 7 -0.000001049 -0.000001859 0.000005217 9 7 -0.000000439 0.000004823 0.000000368 10 6 0.000000163 -0.000000277 0.000000024 11 6 0.000000378 -0.000000484 -0.000001859 12 6 -0.000000260 -0.000001658 0.000001427 13 6 0.000000069 -0.000000195 -0.000000179 14 6 0.000000630 0.000000926 -0.000003128 15 6 0.000000337 -0.000001136 -0.000001562 16 6 0.000000016 -0.000001823 -0.000000470 17 6 -0.000000197 0.000001389 0.000000051 18 6 0.000000253 -0.000000690 -0.000001225 19 6 0.000000326 -0.000001665 -0.000000717 20 6 -0.000000180 0.000001457 0.000000119 21 6 -0.000000473 -0.000003131 0.000003874 22 6 0.000000547 -0.000002545 -0.000001579 23 6 0.000000030 -0.000000025 -0.000000548 24 6 0.000000248 0.000000512 -0.000000975 25 6 -0.000000973 -0.000000876 0.000004946 26 6 0.000000315 -0.000000215 -0.000000997 27 6 -0.000000040 0.000002357 -0.000000704 28 6 0.000000062 0.000000892 -0.000000612 29 6 -0.000000227 0.000003436 -0.000000235 30 6 -0.000000125 0.000002745 -0.000000282 31 6 -0.000000205 0.000003910 0.000000087 32 1 0.000000617 -0.000001800 -0.000002359 33 1 -0.000000302 -0.000001642 0.000001661 34 1 0.000000057 -0.000003214 0.000000760 35 1 0.000000435 0.000002214 -0.000002608 36 1 0.000000618 0.000001346 -0.000003171 37 1 0.000000904 0.000000738 -0.000004422 38 1 -0.000000515 0.000001399 0.000001908 39 1 -0.000000282 0.000002580 0.000000494 40 1 0.000000407 -0.000002904 -0.000001022 41 1 -0.000000221 0.000002760 0.000000246 42 1 -0.000000426 -0.000004198 0.000003130 43 1 0.000000585 -0.000003396 -0.000001734 44 1 -0.000001396 0.000000491 0.000006168 45 1 0.000000395 -0.000001606 -0.000001359 46 1 -0.000000084 0.000002861 -0.000000547 47 1 0.000000127 0.000000365 -0.000000724 48 1 -0.000000347 0.000004884 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 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 0.000000256 RMS 0.000000056 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= -4.96D-11 DEPred=-7.84D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00238 0.00332 0.00359 0.00630 Eigenvalues --- 0.00819 0.00995 0.01287 0.01457 0.01610 Eigenvalues --- 0.01718 0.01869 0.01949 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02234 Eigenvalues --- 0.02242 0.02245 0.02257 0.02277 0.02285 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02505 Eigenvalues --- 0.02542 0.02638 0.02782 0.03276 0.04026 Eigenvalues --- 0.04928 0.05099 0.05177 0.05414 0.05608 Eigenvalues --- 0.05672 0.05745 0.06030 0.06426 0.06555 Eigenvalues --- 0.07565 0.08254 0.08640 0.09364 0.12482 Eigenvalues --- 0.14802 0.15177 0.15578 0.15944 0.15987 Eigenvalues --- 0.15995 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16028 0.16063 0.16082 0.16537 0.17187 Eigenvalues --- 0.18043 0.19790 0.20567 0.21872 0.22188 Eigenvalues --- 0.22585 0.22867 0.23094 0.23956 0.24040 Eigenvalues --- 0.24280 0.24525 0.24763 0.24989 0.25074 Eigenvalues --- 0.25268 0.25892 0.26770 0.27030 0.27847 Eigenvalues --- 0.28575 0.29452 0.29881 0.30418 0.32084 Eigenvalues --- 0.33231 0.33301 0.34256 0.34662 0.34977 Eigenvalues --- 0.35014 0.35059 0.35372 0.35413 0.35818 Eigenvalues --- 0.35935 0.35953 0.35983 0.36031 0.36065 Eigenvalues --- 0.36159 0.36343 0.36491 0.36545 0.36836 Eigenvalues --- 0.37688 0.41375 0.42238 0.42652 0.43020 Eigenvalues --- 0.43763 0.45053 0.45579 0.46368 0.46961 Eigenvalues --- 0.47187 0.47443 0.47983 0.48227 0.48394 Eigenvalues --- 0.48653 0.49849 0.50088 0.51837 0.52592 Eigenvalues --- 0.53615 0.53836 0.56022 0.57403 0.61629 Eigenvalues --- 0.65849 0.66631 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.09831469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.48399310D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07019 -0.00000 0.00000 0.00001 0.00001 -3.07018 D90 0.07110 0.00000 0.00000 0.00002 0.00002 0.07111 D91 0.07338 0.00000 0.00000 0.00002 0.00002 0.07339 D92 -3.06852 0.00000 0.00000 0.00002 0.00002 -3.06850 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.900720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564404 2.599743 2 9 0 -3.557547 -0.955286 1.729934 3 9 0 -6.923251 -0.957183 -1.512685 4 8 0 -0.782804 0.323081 -1.210257 5 7 0 -2.190534 1.985937 0.815587 6 7 0 1.565206 -1.041317 0.233668 7 7 0 -1.982711 2.729259 -0.292267 8 7 0 -3.806362 3.454618 0.811068 9 7 0 8.667085 0.760933 -1.745538 10 6 0 -1.503989 -0.181545 -0.113315 11 6 0 -0.863011 -1.542953 0.272742 12 6 0 -1.380958 0.814008 1.059714 13 6 0 -2.968603 -0.394070 -0.487073 14 6 0 -0.774521 -2.470688 -0.935647 15 6 0 0.493454 -1.360934 0.887020 16 6 0 -3.929609 -0.773146 0.442985 17 6 0 -3.407213 -0.213278 -1.795955 18 6 0 2.658371 -0.932565 1.061919 19 6 0 -5.260546 -0.969086 0.133837 20 6 0 -4.733953 -0.399387 -2.159464 21 6 0 -3.286328 2.421603 1.449606 22 6 0 2.399048 -1.179746 2.382773 23 6 0 -5.637139 -0.774499 -1.182887 24 6 0 3.955782 -0.572925 0.480539 25 6 0 -2.976762 3.597027 -0.247085 26 6 0 5.120955 -0.528567 1.253773 27 6 0 4.037070 -0.265617 -0.881585 28 6 0 6.333030 -0.185179 0.687669 29 6 0 5.244446 0.078392 -1.459391 30 6 0 6.401133 0.120790 -0.675772 31 6 0 7.651159 0.474112 -1.265723 32 1 0 -1.516326 -1.984652 1.025796 33 1 0 -0.338637 1.115807 1.145242 34 1 0 -1.705246 0.377021 1.998942 35 1 0 -0.101531 -2.047665 -1.677058 36 1 0 -1.756200 -2.607073 -1.386134 37 1 0 -0.393835 -3.444356 -0.632708 38 1 0 -1.026850 1.259189 -1.300705 39 1 0 -2.679469 0.074635 -2.539648 40 1 0 -5.971753 -1.258808 0.891624 41 1 0 -5.066919 -0.258263 -3.176684 42 1 0 -3.653749 1.967955 2.354803 43 1 0 3.073762 -1.158489 3.221041 44 1 0 -3.098777 4.356362 -1.001130 45 1 0 5.085990 -0.768547 2.306835 46 1 0 3.137354 -0.299996 -1.477270 47 1 0 7.227813 -0.154574 1.292070 48 1 0 5.298338 0.314882 -2.512168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518651 4.240064 6.279779 0.000000 5 N 4.941226 3.369800 6.039984 2.975036 0.000000 6 N 2.557699 5.337491 8.666644 3.075655 4.858856 7 N 5.852278 4.488349 6.283964 2.841157 1.350206 8 N 7.008614 4.511483 5.880376 4.799394 2.183562 9 N 9.328481 12.824427 15.686449 9.475159 11.222651 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119180 6.344870 2.384912 3.809208 12 C 3.543392 2.883944 6.361710 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822543 14 C 3.954056 4.140894 6.358502 2.807245 4.993338 15 C 1.743265 4.157603 7.805710 2.977132 4.290739 16 C 5.210175 1.351978 3.580559 3.719853 3.282645 17 C 6.197017 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251751 9.921525 4.310582 5.664823 19 C 6.520933 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101265 2.349997 4.127291 4.583631 21 C 5.785905 3.399342 5.780880 4.212636 1.338862 22 C 1.710311 5.996466 10.105908 5.029169 5.791536 23 C 7.462314 3.583562 1.340232 4.976947 4.846957 24 C 3.971400 7.626093 11.066794 5.110363 6.666126 25 C 6.972034 4.996946 6.157707 4.057077 2.083995 26 C 4.692373 8.702023 12.365269 6.453768 7.744199 27 C 4.963142 8.060638 11.000235 4.866803 6.836150 28 C 6.063411 9.975114 13.459812 7.382110 8.796662 29 C 6.277318 9.418884 12.211802 6.037358 8.005822 30 C 6.748412 10.301489 13.394090 7.206632 8.917381 31 C 8.171193 11.689834 14.646604 8.435497 10.172335 32 H 2.788437 2.392068 6.060892 3.296001 4.032906 33 H 3.236842 3.872038 7.397229 2.524693 2.072516 34 H 3.184701 2.297483 6.429557 3.339576 2.055346 35 H 4.386813 4.974428 6.910284 2.510473 5.181425 36 H 4.820692 3.960193 5.425547 3.092611 5.111944 37 H 3.909459 4.667614 7.042276 3.831246 5.900320 38 H 5.131451 4.526931 6.302760 0.971616 2.522106 39 H 6.390515 4.478960 4.486533 2.329452 3.892266 40 H 6.938962 2.573574 2.603272 5.817686 4.983149 41 H 8.298899 5.180632 2.589083 4.749572 5.408165 42 H 5.648172 2.990829 5.848379 4.863906 2.123795 43 H 2.442502 6.799922 11.062953 6.058428 6.586838 44 H 7.925260 5.990224 6.566738 4.655622 3.121582 45 H 4.421345 8.664781 12.603420 6.928516 7.922046 46 H 4.892423 7.452332 10.082108 3.978336 6.234506 47 H 6.760322 10.823902 14.448648 8.405937 9.670268 48 H 7.097916 9.901286 12.328193 6.218949 8.363587 6 7 8 9 10 6 N 0.000000 7 N 5.203995 0.000000 8 N 7.028554 2.251488 0.000000 9 N 7.589601 10.927235 13.014571 0.000000 10 C 3.206176 2.955331 4.401942 10.344233 0.000000 11 C 2.479799 4.452500 5.824846 10.010199 1.553487 12 C 3.578333 2.420361 3.594055 10.432422 1.543457 13 C 4.636143 3.281023 4.147217 11.760400 1.526419 14 C 2.980724 5.377091 6.881303 10.012153 2.539395 15 C 1.295252 4.924611 6.456294 8.845390 2.526145 16 C 5.505336 4.074046 4.245547 12.877101 2.557947 17 C 5.434148 3.598445 4.517671 12.113641 2.540580 18 C 1.375804 6.064851 7.816846 6.845027 4.389812 19 C 6.826864 4.960194 4.705577 14.159941 3.846170 20 C 6.768940 4.565542 4.953569 13.457543 3.829731 21 C 6.083396 2.197314 1.321092 12.484024 3.520773 22 C 2.309352 6.452594 7.902829 7.752256 4.739257 23 C 7.345175 5.140463 5.021258 14.397394 4.310279 24 C 2.448508 6.838666 8.751070 5.378752 5.505900 25 C 6.509595 1.320303 1.352112 12.077580 4.057655 26 C 3.734552 7.966539 9.785640 4.820137 6.773422 27 C 2.820569 6.749396 8.844470 4.820504 5.594698 28 C 4.865310 8.865990 10.773608 3.501919 7.877846 29 C 4.202024 7.785954 9.923257 3.501742 6.886281 30 C 5.056063 8.788631 10.840575 2.586256 7.930872 31 C 6.448529 9.942070 12.019620 1.159566 9.250658 32 H 3.318612 4.916886 5.905594 10.905063 2.132820 33 H 3.018074 2.715260 4.196049 9.464965 2.150613 34 H 3.977905 3.295398 3.911182 11.034208 2.194113 35 H 2.727933 5.317470 7.084608 9.207689 2.809730 36 H 4.013364 5.451999 6.765720 10.959813 2.750793 37 H 3.219169 6.383882 7.831072 10.051026 3.485419 38 H 3.790169 2.022801 4.123735 9.716918 1.926986 39 H 5.191714 3.547284 4.890959 11.394995 2.708223 40 H 7.568749 5.763569 5.187658 15.010981 4.704393 41 H 7.498583 5.172764 5.592554 13.845930 4.699424 42 H 6.386895 3.221634 2.148621 13.041190 3.915792 43 H 3.348711 7.281884 8.626983 7.722458 5.747012 44 H 7.239641 2.096558 2.144267 12.325452 4.891234 45 H 4.094918 8.304006 9.957227 5.620078 7.044823 46 H 2.438957 6.065945 8.218808 5.636973 4.839056 47 H 5.828520 9.780612 11.619409 3.483780 8.844219 48 H 4.828578 7.985666 10.188102 3.483552 7.229979 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054106 0.000000 15 C 1.500155 2.876389 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838861 4.483988 17 C 3.538433 3.649091 1.392206 3.573108 4.871414 18 C 3.659987 4.400762 5.861074 4.259206 2.213810 19 C 4.436996 4.368967 2.443190 4.850055 5.816300 20 C 4.712490 4.803957 2.431744 4.633046 6.126289 21 C 4.793243 2.523255 3.432155 5.994424 5.376881 22 C 3.901945 4.473700 6.137180 4.769693 2.429279 23 C 5.049918 5.066329 2.783876 5.155894 6.497122 24 C 4.919847 5.544350 6.993952 5.289881 3.574060 25 C 5.581895 3.464031 3.998314 6.491622 6.157107 26 C 6.148109 6.641916 8.275843 6.581947 4.716048 27 C 5.193732 5.855703 7.017948 5.293077 4.109124 28 C 7.334762 7.787324 9.377848 7.640418 5.960100 29 C 6.552105 7.126220 8.283888 6.557445 5.490832 30 C 7.512358 8.003338 9.385769 7.633695 6.287965 31 C 8.884060 9.332863 10.683603 8.931566 7.696391 32 H 1.090417 2.802137 2.632078 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169297 2.625510 34 H 2.715773 1.085481 2.893254 4.193746 3.015151 35 H 2.153209 4.161253 3.517179 1.086993 2.720313 36 H 2.163795 4.222176 2.678734 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756184 3.736644 39 H 3.718286 3.897205 2.125170 3.560943 4.885729 40 H 5.153930 5.039863 3.415770 5.640815 6.466015 41 H 5.587648 5.716917 3.413998 5.323698 6.974763 42 H 4.944661 2.859095 3.758303 6.230455 5.516809 43 H 4.933402 5.329785 7.130541 5.814567 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011185 45 H 6.334655 6.773567 8.533618 6.910612 4.843366 46 H 4.539868 5.300230 6.186441 4.506442 3.702116 47 H 8.272126 8.666204 10.353242 8.623482 6.853537 48 H 7.012097 7.590815 8.540840 6.864724 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618910 6.743599 0.000000 19 C 1.380347 2.780321 7.973200 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410795 4.182209 6.836680 4.138304 4.804060 22 C 6.631742 7.218621 1.368577 7.985704 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888022 7.715275 1.466499 9.231351 9.083568 25 C 4.525763 4.135542 7.347477 5.119586 4.766156 26 C 9.090099 9.062555 2.502867 10.451023 10.430056 27 C 8.091974 7.500411 2.474437 9.379318 8.864632 28 C 10.282380 10.051941 3.768524 11.633239 11.429355 29 C 9.407839 8.663115 3.750576 10.676631 10.014331 30 C 10.429524 9.877757 4.258802 11.740446 11.245535 31 C 11.772405 11.092396 5.685472 13.067277 12.448002 32 H 2.762490 3.830862 4.305379 3.980722 4.797090 33 H 4.117814 4.453455 3.631092 5.440120 5.704007 34 H 2.948165 4.200760 4.651255 4.234475 5.202712 35 H 4.557758 3.782413 4.045058 5.572981 4.940533 36 H 3.381223 2.936675 5.318400 4.156171 3.786678 37 H 4.560063 4.568748 4.300793 5.513568 5.517195 38 H 3.949286 2.842457 4.895572 4.994728 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637967 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353324 4.695460 7.065934 4.017548 5.210542 43 H 7.544090 8.250255 2.210294 8.889735 9.512438 44 H 5.393292 4.648493 8.085399 5.858480 5.160686 45 H 9.206248 9.448583 2.733140 10.574164 10.794229 46 H 7.338475 6.552895 2.660272 8.577183 7.901438 47 H 11.206768 11.074436 4.640910 12.568375 12.452183 48 H 9.750474 8.750917 4.615154 10.960838 10.063868 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761449 8.801049 0.000000 24 C 7.896484 2.531827 9.738160 0.000000 25 C 2.087154 7.657222 5.202266 8.122690 0.000000 26 C 8.912029 3.017855 11.033331 1.399103 9.211195 27 C 8.141730 3.764941 9.692268 1.398723 8.032213 28 C 9.995395 4.397586 12.129767 2.417553 10.092129 29 C 9.312734 4.943827 10.918461 2.418304 9.024341 30 C 10.181252 5.202190 12.082165 2.792497 10.010640 31 C 11.436536 6.605410 13.347088 4.219186 11.123980 32 H 4.767349 4.221305 4.829477 5.677521 5.908320 33 H 3.238306 3.781001 6.088314 4.662154 3.880042 34 H 2.642331 4.406368 5.187467 5.937607 4.126722 35 H 6.316116 4.846484 5.701589 4.826165 6.494176 36 H 5.972462 5.788610 4.296665 6.344207 6.424801 37 H 6.863821 4.692737 5.909575 5.329503 7.510080 38 H 3.744418 5.590455 5.040292 5.599651 3.221453 39 H 4.668049 7.182968 3.362981 7.318976 4.213250 40 H 4.590020 8.502946 2.156412 9.959688 5.817712 41 H 5.635135 9.354002 2.137026 9.740812 5.273952 42 H 1.077115 6.822401 4.895931 8.238562 3.143566 43 H 7.510379 1.076282 9.768409 2.937890 8.441070 44 H 3.128030 8.504433 5.727307 8.732698 1.077061 45 H 9.000423 2.719285 11.276688 2.156617 9.517810 46 H 7.565540 4.027280 8.792243 2.139469 7.354084 47 H 10.826296 5.055451 13.115514 3.397027 10.980749 48 H 9.686611 5.882197 11.069707 3.398080 9.185878 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118284 8.060077 7.492686 8.367460 33 H 5.702884 5.016290 6.812715 6.247492 7.051996 34 H 6.926209 6.456362 8.163908 7.768363 8.540090 35 H 6.178332 4.575641 7.103827 5.757340 6.927439 36 H 7.654055 6.268889 8.694934 7.498409 8.630640 37 H 6.517174 5.458868 7.590544 6.699506 7.673573 38 H 6.893253 5.305089 7.759360 6.383464 7.540651 39 H 8.694856 6.926532 9.576441 7.997212 9.270033 40 H 11.122616 10.213092 12.353217 11.537699 12.547842 41 H 11.112821 9.388831 12.037334 10.458809 11.743699 42 H 9.189141 8.637809 10.351381 9.863894 10.662883 43 H 2.908254 4.307752 4.241243 5.305486 5.281393 44 H 9.824007 8.502781 10.603614 9.387247 10.406451 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370267 3.318745 0.000000 34 H 9.910084 2.561289 1.772633 0.000000 35 H 8.162889 3.051399 4.246075 4.686574 0.000000 36 H 9.899828 2.502469 4.719872 4.512887 1.770736 37 H 8.970899 2.478176 4.894818 4.821649 1.768291 38 H 8.713518 4.021779 2.544966 3.482257 3.454438 39 H 10.416542 4.278546 4.487978 4.651811 3.448766 40 H 13.901111 4.516158 6.118425 4.701614 6.456000 41 H 12.881678 5.766105 6.551623 6.204155 5.486886 42 H 11.964143 4.685930 3.630312 2.540546 6.708156 43 H 6.614303 5.154663 4.596285 5.166259 5.904616 44 H 11.432542 6.842590 4.767230 5.174700 7.102952 45 H 4.570281 6.834512 5.858897 6.894056 6.664677 46 H 4.584586 5.546183 4.578709 5.999430 3.685734 47 H 2.667728 8.937565 7.673760 8.976737 8.131347 48 H 2.667347 8.015279 6.767098 8.330916 5.952951 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935383 4.792731 0.000000 39 H 3.061793 4.609104 2.381029 0.000000 40 H 4.977639 6.181697 5.966464 4.938707 0.000000 41 H 4.436648 6.201670 4.705753 2.493301 4.286134 42 H 6.206947 6.988947 4.556939 5.337558 4.233915 43 H 6.830299 5.665757 6.565544 8.234427 9.341177 44 H 7.102125 8.264602 3.738330 4.569031 6.585335 45 H 7.989604 6.769739 7.381929 9.192482 11.158713 46 H 5.410895 4.803080 4.450036 5.924899 9.460804 47 H 9.690202 8.521559 8.767021 10.624916 13.251726 48 H 7.718308 7.075668 6.509021 7.981472 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392881 7.468897 0.000000 44 H 5.468215 4.156292 9.291961 0.000000 45 H 11.550365 9.158263 2.244302 10.207730 0.000000 46 H 8.378534 8.120804 4.776523 7.797288 4.282076 47 H 13.082085 11.137456 4.688808 11.499816 2.448288 48 H 10.402338 10.322787 6.323705 9.440781 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620321 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 3115.4013407402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3615245948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003300 -0.000001976 2 9 0.000000411 -0.000003351 -0.000000851 3 9 0.000000051 0.000000007 -0.000000554 4 8 -0.000000249 0.000001329 0.000000595 5 7 -0.000000644 -0.000001697 0.000003098 6 7 0.000000254 0.000000070 -0.000001388 7 7 -0.000000879 -0.000000279 0.000003915 8 7 -0.000001175 -0.000002396 0.000005015 9 7 -0.000000392 0.000004812 0.000000377 10 6 -0.000000048 -0.000000286 0.000000088 11 6 0.000000451 -0.000000667 -0.000001841 12 6 -0.000000146 -0.000001847 0.000001318 13 6 0.000000021 -0.000000235 -0.000000154 14 6 0.000000595 0.000001054 -0.000003103 15 6 0.000000458 -0.000000942 -0.000001752 16 6 0.000000326 -0.000001683 -0.000000622 17 6 -0.000000057 0.000001423 0.000000251 18 6 0.000000382 -0.000000679 -0.000001357 19 6 0.000000256 -0.000001721 -0.000000665 20 6 -0.000000080 0.000001524 -0.000000029 21 6 -0.000000437 -0.000002822 0.000003563 22 6 0.000000465 -0.000002415 -0.000001651 23 6 0.000000103 -0.000000081 -0.000000312 24 6 0.000000159 0.000000484 -0.000001000 25 6 -0.000000923 -0.000000341 0.000005327 26 6 0.000000235 -0.000000180 -0.000001029 27 6 -0.000000024 0.000002328 -0.000000601 28 6 0.000000094 0.000000917 -0.000000686 29 6 -0.000000165 0.000003450 -0.000000213 30 6 -0.000000122 0.000002753 -0.000000302 31 6 -0.000000318 0.000003871 0.000000072 32 1 0.000000671 -0.000001817 -0.000002401 33 1 -0.000000225 -0.000001638 0.000001665 34 1 0.000000030 -0.000003121 0.000000739 35 1 0.000000394 0.000002180 -0.000002575 36 1 0.000000606 0.000001329 -0.000003183 37 1 0.000000910 0.000000715 -0.000004424 38 1 -0.000000528 0.000001451 0.000001910 39 1 -0.000000269 0.000002623 0.000000461 40 1 0.000000421 -0.000002927 -0.000001009 41 1 -0.000000252 0.000002771 0.000000216 42 1 -0.000000375 -0.000004146 0.000003032 43 1 0.000000598 -0.000003407 -0.000001665 44 1 -0.000001388 0.000000427 0.000006218 45 1 0.000000403 -0.000001614 -0.000001336 46 1 -0.000000057 0.000002860 -0.000000544 47 1 0.000000130 0.000000360 -0.000000709 48 1 -0.000000345 0.000004851 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 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 0.000000151 RMS 0.000000041 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= 8.87D-11 DEPred=-1.90D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00212 0.00325 0.00356 0.00624 Eigenvalues --- 0.00828 0.00996 0.01302 0.01455 0.01610 Eigenvalues --- 0.01729 0.01870 0.01946 0.02122 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02234 Eigenvalues --- 0.02240 0.02245 0.02257 0.02277 0.02286 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02509 Eigenvalues --- 0.02543 0.02645 0.02819 0.03278 0.04043 Eigenvalues --- 0.04939 0.05101 0.05199 0.05432 0.05632 Eigenvalues --- 0.05673 0.05747 0.06020 0.06465 0.06577 Eigenvalues --- 0.07561 0.08264 0.08631 0.09389 0.12483 Eigenvalues --- 0.14927 0.15174 0.15571 0.15950 0.15987 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16029 0.16064 0.16087 0.16558 0.17195 Eigenvalues --- 0.18099 0.19824 0.20635 0.21864 0.22186 Eigenvalues --- 0.22686 0.22877 0.23094 0.23982 0.24093 Eigenvalues --- 0.24269 0.24527 0.24767 0.24990 0.25074 Eigenvalues --- 0.25257 0.25890 0.26800 0.27081 0.27921 Eigenvalues --- 0.28625 0.29444 0.29900 0.30464 0.32178 Eigenvalues --- 0.33273 0.33348 0.34253 0.34657 0.34977 Eigenvalues --- 0.35017 0.35061 0.35377 0.35424 0.35826 Eigenvalues --- 0.35936 0.35956 0.35983 0.36030 0.36067 Eigenvalues --- 0.36159 0.36346 0.36495 0.36547 0.36824 Eigenvalues --- 0.37687 0.41366 0.42241 0.42687 0.43025 Eigenvalues --- 0.43767 0.45093 0.45670 0.46373 0.46960 Eigenvalues --- 0.47178 0.47456 0.47986 0.48223 0.48391 Eigenvalues --- 0.48692 0.49815 0.50147 0.51889 0.52695 Eigenvalues --- 0.53611 0.53845 0.56079 0.57400 0.61715 Eigenvalues --- 0.65900 0.66541 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.10291882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44742 0.55258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 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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 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 -0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.443075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564380 2.599744 2 9 0 -3.557550 -0.955307 1.729927 3 9 0 -6.923245 -0.957190 -1.512701 4 8 0 -0.782805 0.323100 -1.210246 5 7 0 -2.190551 1.985936 0.815603 6 7 0 1.565210 -1.041312 0.233665 7 7 0 -1.982726 2.729267 -0.292244 8 7 0 -3.806388 3.454607 0.811084 9 7 0 8.667100 0.760889 -1.745550 10 6 0 -1.503991 -0.181538 -0.113310 11 6 0 -0.863007 -1.542944 0.272741 12 6 0 -1.380970 0.814009 1.059726 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470673 -0.935653 15 6 0 0.493457 -1.360923 0.887019 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407211 -0.213263 -1.795954 18 6 0 2.658375 -0.932555 1.061916 19 6 0 -5.260545 -0.969101 0.133825 20 6 0 -4.733948 -0.399375 -2.159469 21 6 0 -3.286352 2.421591 1.449618 22 6 0 2.399050 -1.179724 2.382772 23 6 0 -5.637135 -0.774502 -1.182898 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976781 3.597029 -0.247062 26 6 0 5.120955 -0.528535 1.253776 27 6 0 4.037084 -0.265658 -0.881598 28 6 0 6.333033 -0.185158 0.687670 29 6 0 5.244463 0.078340 -1.459405 30 6 0 6.401144 0.120768 -0.675780 31 6 0 7.651172 0.474077 -1.265733 32 1 0 -1.516320 -1.984651 1.025793 33 1 0 -0.338651 1.115813 1.145261 34 1 0 -1.705260 0.377014 1.998950 35 1 0 -0.101528 -2.047643 -1.677063 36 1 0 -1.756194 -2.607062 -1.386139 37 1 0 -0.393823 -3.444341 -0.632720 38 1 0 -1.026854 1.259207 -1.300689 39 1 0 -2.679466 0.074661 -2.539643 40 1 0 -5.971752 -1.258834 0.891606 41 1 0 -5.066912 -0.258242 -3.176689 42 1 0 -3.653775 1.967935 2.354810 43 1 0 3.073763 -1.158464 3.221041 44 1 0 -3.098797 4.356368 -1.001103 45 1 0 5.085984 -0.768480 2.306846 46 1 0 3.137373 -0.300060 -1.477288 47 1 0 7.227810 -0.154529 1.292077 48 1 0 5.298362 0.314796 -2.512190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941213 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858871 7 N 5.852263 4.488355 6.283964 2.841157 1.350206 8 N 7.008602 4.511489 5.880368 4.799393 2.183562 9 N 9.328481 12.824443 15.686455 9.475173 11.222692 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543379 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140886 6.358499 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921527 4.310580 5.664834 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583627 21 C 5.785895 3.399348 5.780873 4.212634 1.338862 22 C 1.710311 5.996470 10.105910 5.029160 5.791534 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066797 5.110367 6.666147 25 C 6.972020 4.996953 6.157705 4.057076 2.083995 26 C 4.692372 8.702028 12.365269 6.453763 7.744203 27 C 4.963143 8.060654 11.000242 4.866824 6.836198 28 C 6.063410 9.975122 13.459813 7.382110 8.796675 29 C 6.277319 9.418901 12.211809 6.037379 8.005874 30 C 6.748412 10.301502 13.394095 7.206644 8.917415 31 C 8.171194 11.689849 14.646609 8.435511 10.172374 32 H 2.788438 2.392064 6.060896 3.296001 4.032905 33 H 3.236824 3.872039 7.397228 2.524694 2.072516 34 H 3.184693 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974421 6.910277 2.510473 5.181425 36 H 4.820697 3.960182 5.425543 3.092615 5.111943 37 H 3.909470 4.667607 7.042275 3.831247 5.900320 38 H 5.131437 4.526933 6.302761 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329451 3.892260 40 H 6.938964 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408159 42 H 5.648165 2.990833 5.848370 4.863905 2.123795 43 H 2.442501 6.799927 11.062955 6.058419 6.586834 44 H 7.925245 5.990231 6.566737 4.655622 3.121582 45 H 4.421344 8.664780 12.603417 6.928503 7.922031 46 H 4.892425 7.452353 10.082118 3.978371 6.234573 47 H 6.760322 10.823907 14.448647 8.405933 9.670271 48 H 7.097917 9.901307 12.328203 6.218980 8.363655 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927278 13.014623 0.000000 10 C 3.206182 2.955332 4.401941 10.344248 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578348 2.420361 3.594055 10.432455 1.543457 13 C 4.636147 3.281024 4.147214 11.760411 1.526419 14 C 2.980719 5.377092 6.881300 10.012143 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505340 4.074049 4.245548 12.877113 2.557947 17 C 5.434151 3.598441 4.517661 12.113649 2.540579 18 C 1.375804 6.064858 7.816858 6.845027 4.389815 19 C 6.826867 4.960197 4.705576 14.159951 3.846170 20 C 6.768941 4.565540 4.953558 13.457549 3.829731 21 C 6.083412 2.197314 1.321092 12.484071 3.520771 22 C 2.309352 6.452587 7.902828 7.752256 4.739254 23 C 7.345177 5.140464 5.021251 14.397401 4.310279 24 C 2.448508 6.838683 8.751094 5.378752 5.505908 25 C 6.509608 1.320303 1.352112 12.077629 4.057655 26 C 3.734553 7.966538 9.785645 4.820137 6.773422 27 C 2.820569 6.749446 8.844524 4.820504 5.594717 28 C 4.865311 8.865999 10.773624 3.501919 7.877850 29 C 4.202024 7.786009 9.923316 3.501742 6.886301 30 C 5.056063 8.788665 10.840616 2.586256 7.930884 31 C 6.448529 9.942110 12.019668 1.159566 9.250672 32 H 3.318612 4.916886 5.905593 10.905062 2.132820 33 H 3.018093 2.715260 4.196050 9.465004 2.150613 34 H 3.977921 3.295398 3.911182 11.034241 2.194112 35 H 2.727930 5.317470 7.084604 9.207680 2.809729 36 H 4.013360 5.452001 6.765716 10.959805 2.750794 37 H 3.219158 6.383883 7.831070 10.051003 3.485419 38 H 3.790175 2.022801 4.123734 9.716942 1.926986 39 H 5.191716 3.547278 4.890947 11.395002 2.708223 40 H 7.568752 5.763574 5.187660 15.010992 4.704393 41 H 7.498584 5.172759 5.592540 13.845934 4.699424 42 H 6.386911 3.221634 2.148621 13.041237 3.915790 43 H 3.348711 7.281874 8.626980 7.722458 5.747008 44 H 7.239652 2.096558 2.144267 12.325502 4.891234 45 H 4.094919 8.303984 9.957211 5.620078 7.044816 46 H 2.438957 6.066017 8.218880 5.636973 4.839085 47 H 5.828521 9.780610 11.619413 3.483780 8.844219 48 H 4.828578 7.985741 10.188181 3.483552 7.230005 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544369 6.993957 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641920 8.275843 6.581949 4.716049 27 C 5.193732 5.855744 7.017962 5.293061 4.109124 28 C 7.334763 7.787336 9.377851 7.640417 5.960101 29 C 6.552106 7.126261 8.283903 6.557428 5.490832 30 C 7.512358 8.003366 9.385778 7.633686 6.287966 31 C 8.884061 9.332894 10.683614 8.931556 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758299 6.230452 5.516814 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334657 6.773557 8.533612 6.910622 4.843367 46 H 4.539869 5.300285 6.186461 4.506416 3.702117 47 H 8.272127 8.666208 10.353241 8.623485 6.853537 48 H 7.012097 7.590867 8.540860 6.864701 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182201 6.836694 4.138302 4.804050 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715277 1.466499 9.231356 9.083570 25 C 4.525767 4.135536 7.347485 5.119589 4.766150 26 C 9.090102 9.062553 2.502867 10.451025 10.430054 27 C 8.091988 7.500421 2.474437 9.379329 8.864640 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407854 8.663126 3.750576 10.676643 10.014339 30 C 10.429534 9.877762 4.258803 11.740454 11.245539 31 C 11.772416 11.092403 5.685472 13.067286 12.448007 32 H 2.762491 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948165 4.200757 4.651269 4.234474 5.202709 35 H 4.557751 3.782410 4.045058 5.572972 4.940528 36 H 3.381214 2.936678 5.318398 4.156162 3.786679 37 H 4.560059 4.568751 4.300787 5.513564 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353322 4.695451 7.065950 4.017544 5.210532 43 H 7.544091 8.250252 2.210294 8.889738 9.512436 44 H 5.393296 4.648487 8.085405 5.858484 5.160681 45 H 9.206245 9.448576 2.733141 10.574163 10.794224 46 H 7.338493 6.552912 2.660272 8.577198 7.901451 47 H 11.206770 11.074433 4.640910 12.568377 12.452180 48 H 9.750493 8.750933 4.615154 10.960852 10.063880 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761443 8.801050 0.000000 24 C 7.896507 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202265 8.122710 0.000000 26 C 8.912037 3.017854 11.033331 1.399103 9.211195 27 C 8.141780 3.764942 9.692277 1.398724 8.032265 28 C 9.995412 4.397585 12.129768 2.417553 10.092140 29 C 9.312789 4.943827 10.918470 2.418304 9.024400 30 C 10.181291 5.202190 12.082171 2.792497 10.010678 31 C 11.436580 6.605410 13.347094 4.219186 11.124024 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662177 3.880042 34 H 2.642331 4.406372 5.187465 5.937628 4.126722 35 H 6.316114 4.846487 5.701582 4.826161 6.494175 36 H 5.972458 5.788612 4.296660 6.344203 6.424801 37 H 6.863819 4.692741 5.909573 5.329492 7.510079 38 H 3.744417 5.590446 5.040292 5.599658 3.221453 39 H 4.668040 7.182964 3.362981 7.318977 4.213241 40 H 4.590020 8.502950 2.156412 9.959694 5.817717 41 H 5.635124 9.354001 2.137026 9.740812 5.273943 42 H 1.077115 6.822407 4.895922 8.238587 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441062 44 H 3.128030 8.504425 5.727307 8.732716 1.077061 45 H 9.000411 2.719283 11.276685 2.156618 9.517788 46 H 7.565607 4.027282 8.792255 2.139469 7.354158 47 H 10.826302 5.055450 13.115514 3.397027 10.980748 48 H 9.686682 5.882198 11.069719 3.398080 9.185959 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702889 5.016341 6.812729 6.247543 7.052031 34 H 6.926219 6.456399 8.163923 7.768402 8.540118 35 H 6.178336 4.575625 7.103829 5.757325 6.927432 36 H 7.654057 6.268875 8.694934 7.498396 8.630633 37 H 6.517175 5.458837 7.590539 6.699474 7.673554 38 H 6.893247 5.305121 7.759361 6.383498 7.540670 39 H 8.694852 6.926542 9.576439 7.997223 9.270037 40 H 11.122619 10.213102 12.353222 11.537711 12.547851 41 H 11.112818 9.388836 12.037332 10.458815 11.743701 42 H 9.189152 8.637858 10.351400 9.863947 10.662922 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824005 8.502835 10.603623 9.387308 10.406489 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370304 3.318743 0.000000 34 H 9.910115 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899820 2.502468 4.719874 4.512885 1.770736 37 H 8.970878 2.478177 4.894820 4.821650 1.768291 38 H 8.713540 4.021779 2.544966 3.482257 3.454438 39 H 10.416548 4.278552 4.487976 4.651808 3.448765 40 H 13.901121 4.516159 6.118425 4.701614 6.455991 41 H 12.881681 5.766112 6.551621 6.204152 5.486882 42 H 11.964187 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596277 5.166261 5.904619 44 H 11.432587 6.842591 4.767230 5.174700 7.102950 45 H 4.570280 6.834514 5.858882 6.894051 6.664688 46 H 4.584586 5.546180 4.578777 5.999479 3.685707 47 H 2.667728 8.937565 7.673764 8.976745 8.131352 48 H 2.667347 8.015277 6.767162 8.330964 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061803 4.609110 2.381026 0.000000 40 H 4.977627 6.181691 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206940 6.988945 4.556937 5.337549 4.233913 43 H 6.830301 5.665762 6.565533 8.234422 9.341182 44 H 7.102126 8.264602 3.738329 4.569022 6.585341 45 H 7.989613 6.769753 7.381910 9.192473 11.158713 46 H 5.410874 4.803034 4.450088 5.924916 9.460818 47 H 9.690206 8.521561 8.767015 10.624911 13.251729 48 H 7.718289 7.075626 6.509070 7.981488 11.877609 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392879 7.468901 0.000000 44 H 5.468207 4.156292 9.291951 0.000000 45 H 11.550359 9.158256 2.244298 10.207704 0.000000 46 H 8.378544 8.120866 4.776526 7.797364 4.282076 47 H 13.082081 11.137466 4.688806 11.499812 2.448288 48 H 10.402348 10.322853 6.323706 9.440866 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007802273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609640811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2816 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000659 -0.000003258 -0.000002015 2 9 0.000000411 -0.000003345 -0.000000824 3 9 0.000000108 0.000000011 -0.000000529 4 8 -0.000000246 0.000001395 0.000000618 5 7 -0.000000441 -0.000001700 0.000002862 6 7 0.000000290 0.000000124 -0.000001392 7 7 -0.000000950 -0.000000173 0.000003991 8 7 -0.000001007 -0.000002120 0.000005021 9 7 -0.000000404 0.000004830 0.000000375 10 6 0.000000022 -0.000000257 0.000000004 11 6 0.000000482 -0.000000661 -0.000001832 12 6 -0.000000175 -0.000001814 0.000001340 13 6 0.000000066 -0.000000216 -0.000000129 14 6 0.000000589 0.000001018 -0.000003086 15 6 0.000000424 -0.000001035 -0.000001711 16 6 0.000000250 -0.000001723 -0.000000520 17 6 -0.000000160 0.000001402 0.000000111 18 6 0.000000390 -0.000000643 -0.000001304 19 6 0.000000231 -0.000001703 -0.000000699 20 6 -0.000000091 0.000001504 0.000000032 21 6 -0.000000611 -0.000002909 0.000003689 22 6 0.000000522 -0.000002476 -0.000001714 23 6 0.000000108 -0.000000052 -0.000000409 24 6 0.000000160 0.000000480 -0.000000967 25 6 -0.000000975 -0.000000580 0.000005184 26 6 0.000000222 -0.000000201 -0.000001048 27 6 -0.000000032 0.000002338 -0.000000567 28 6 0.000000080 0.000000890 -0.000000665 29 6 -0.000000200 0.000003467 -0.000000248 30 6 -0.000000139 0.000002733 -0.000000254 31 6 -0.000000242 0.000003891 0.000000058 32 1 0.000000627 -0.000001816 -0.000002381 33 1 -0.000000238 -0.000001635 0.000001649 34 1 0.000000031 -0.000003165 0.000000805 35 1 0.000000414 0.000002203 -0.000002588 36 1 0.000000589 0.000001332 -0.000003190 37 1 0.000000909 0.000000722 -0.000004419 38 1 -0.000000512 0.000001417 0.000001909 39 1 -0.000000269 0.000002604 0.000000475 40 1 0.000000416 -0.000002916 -0.000001002 41 1 -0.000000233 0.000002760 0.000000248 42 1 -0.000000403 -0.000004210 0.000003116 43 1 0.000000596 -0.000003417 -0.000001684 44 1 -0.000001387 0.000000421 0.000006236 45 1 0.000000398 -0.000001624 -0.000001349 46 1 -0.000000070 0.000002877 -0.000000550 47 1 0.000000135 0.000000350 -0.000000723 48 1 -0.000000343 0.000004879 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 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 0.000000081 RMS 0.000000019 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= -3.68D-11 DEPred=-1.44D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00237 0.00334 0.00357 0.00631 Eigenvalues --- 0.00822 0.00996 0.01286 0.01461 0.01610 Eigenvalues --- 0.01724 0.01869 0.01948 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02234 Eigenvalues --- 0.02241 0.02245 0.02257 0.02278 0.02285 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02506 Eigenvalues --- 0.02542 0.02644 0.02796 0.03277 0.04022 Eigenvalues --- 0.04932 0.05080 0.05194 0.05431 0.05621 Eigenvalues --- 0.05672 0.05746 0.06031 0.06426 0.06562 Eigenvalues --- 0.07555 0.08258 0.08662 0.09376 0.12493 Eigenvalues --- 0.14794 0.15193 0.15578 0.15939 0.15987 Eigenvalues --- 0.15994 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16029 0.16063 0.16083 0.16572 0.17195 Eigenvalues --- 0.18053 0.19814 0.20579 0.21856 0.22186 Eigenvalues --- 0.22599 0.22872 0.23099 0.23966 0.24058 Eigenvalues --- 0.24275 0.24510 0.24764 0.24990 0.25074 Eigenvalues --- 0.25261 0.25895 0.26802 0.27013 0.27860 Eigenvalues --- 0.28614 0.29446 0.29894 0.30373 0.32071 Eigenvalues --- 0.33271 0.33337 0.34266 0.34665 0.34978 Eigenvalues --- 0.35015 0.35063 0.35375 0.35421 0.35821 Eigenvalues --- 0.35935 0.35953 0.35983 0.36029 0.36067 Eigenvalues --- 0.36161 0.36336 0.36492 0.36546 0.36842 Eigenvalues --- 0.37717 0.41370 0.42243 0.42661 0.43024 Eigenvalues --- 0.43768 0.45064 0.45571 0.46367 0.46975 Eigenvalues --- 0.47213 0.47462 0.48022 0.48224 0.48403 Eigenvalues --- 0.48686 0.49928 0.50136 0.51858 0.52670 Eigenvalues --- 0.53621 0.53848 0.56058 0.57388 0.61603 Eigenvalues --- 0.65861 0.66618 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.97915403D-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= 9.40078429D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13793 D5 -2.88958 -0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 0.00000 0.00000 0.00000 0.00000 1.30981 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.698338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564395 2.599753 2 9 0 -3.557549 -0.955284 1.729935 3 9 0 -6.923246 -0.957190 -1.512692 4 8 0 -0.782801 0.323079 -1.210252 5 7 0 -2.190537 1.985941 0.815582 6 7 0 1.565206 -1.041316 0.233674 7 7 0 -1.982708 2.729261 -0.292271 8 7 0 -3.806369 3.454617 0.811049 9 7 0 8.667079 0.760936 -1.745548 10 6 0 -1.503989 -0.181545 -0.113311 11 6 0 -0.863011 -1.542951 0.272752 12 6 0 -1.380962 0.814012 1.059716 13 6 0 -2.968601 -0.394071 -0.487071 14 6 0 -0.774520 -2.470691 -0.935633 15 6 0 0.493454 -1.360930 0.887029 16 6 0 -3.929609 -0.773147 0.442985 17 6 0 -3.407209 -0.213282 -1.795955 18 6 0 2.658373 -0.932563 1.061923 19 6 0 -5.260545 -0.969088 0.133835 20 6 0 -4.733947 -0.399393 -2.159466 21 6 0 -3.286337 2.421605 1.449592 22 6 0 2.399051 -1.179739 2.382779 23 6 0 -5.637135 -0.774504 -1.182891 24 6 0 3.955782 -0.572925 0.480540 25 6 0 -2.976760 3.597027 -0.247098 26 6 0 5.120964 -0.528606 1.253764 27 6 0 4.037060 -0.265579 -0.881576 28 6 0 6.333038 -0.185217 0.687656 29 6 0 5.244435 0.078431 -1.459384 30 6 0 6.401131 0.120791 -0.675777 31 6 0 7.651155 0.474113 -1.265730 32 1 0 -1.516326 -1.984648 1.025808 33 1 0 -0.338640 1.115812 1.145246 34 1 0 -1.705252 0.377028 1.998944 35 1 0 -0.101532 -2.047670 -1.677047 36 1 0 -1.756200 -2.607079 -1.386118 37 1 0 -0.393834 -3.444358 -0.632691 38 1 0 -1.026846 1.259187 -1.300704 39 1 0 -2.679463 0.074630 -2.539647 40 1 0 -5.971754 -1.258810 0.891620 41 1 0 -5.066911 -0.258271 -3.176688 42 1 0 -3.653763 1.967957 2.354787 43 1 0 3.073766 -1.158477 3.221046 44 1 0 -3.098772 4.356361 -1.001145 45 1 0 5.086007 -0.768619 2.306818 46 1 0 3.137337 -0.299929 -1.477252 47 1 0 7.227828 -0.154643 1.292049 48 1 0 5.298319 0.314951 -2.512155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518650 4.240064 6.279778 0.000000 5 N 4.941230 3.369802 6.039984 2.975035 0.000000 6 N 2.557699 5.337492 8.666642 3.075652 4.858859 7 N 5.852280 4.488353 6.283969 2.841158 1.350206 8 N 7.008620 4.511484 5.880368 4.799391 2.183562 9 N 9.328480 12.824427 15.686440 9.475152 11.222649 10 C 3.786657 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344870 2.384912 3.809208 12 C 3.543396 2.883945 6.361710 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822543 14 C 3.954056 4.140889 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805710 2.977130 4.290741 16 C 5.210180 1.351978 3.580559 3.719852 3.282646 17 C 6.197019 3.606254 3.605018 2.741942 3.624499 18 C 2.533469 6.251755 9.921525 4.310580 5.664828 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351553 4.101265 2.349997 4.127290 4.583630 21 C 5.785913 3.399342 5.780872 4.212633 1.338862 22 C 1.710312 5.996472 10.105911 5.029167 5.791542 23 C 7.462319 3.583561 1.340232 4.976947 4.846957 24 C 3.971400 7.626096 11.066792 5.110360 6.666130 25 C 6.972037 4.996950 6.157708 4.057075 2.083995 26 C 4.692373 8.702034 12.365272 6.453773 7.744223 27 C 4.963141 8.060631 11.000224 4.866786 6.836128 28 C 6.063411 9.975123 13.459812 7.382113 8.796683 29 C 6.277317 9.418877 12.211790 6.037342 8.005802 30 C 6.748412 10.301490 13.394084 7.206626 8.917381 31 C 8.171193 11.689835 14.646596 8.435491 10.172334 32 H 2.788438 2.392066 6.060894 3.296002 4.032906 33 H 3.236843 3.872038 7.397229 2.524693 2.072516 34 H 3.184708 2.297483 6.429556 3.339576 2.055346 35 H 4.386814 4.974424 6.910278 2.510474 5.181424 36 H 4.820692 3.960187 5.425543 3.092614 5.111943 37 H 3.909459 4.667611 7.042274 3.831247 5.900320 38 H 5.131450 4.526932 6.302761 0.971616 2.522105 39 H 6.390517 4.478960 4.486533 2.329451 3.892264 40 H 6.938968 2.573574 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749572 5.408163 42 H 5.648182 2.990825 5.848366 4.863903 2.123795 43 H 2.442502 6.799929 11.062957 6.058426 6.586843 44 H 7.925262 5.990229 6.566742 4.655621 3.121582 45 H 4.421346 8.664797 12.603427 6.928528 7.922088 46 H 4.892421 7.452318 10.082092 3.978305 6.234463 47 H 6.760323 10.823915 14.448652 8.405945 9.670301 48 H 7.097915 9.901274 12.328176 6.218926 8.363552 6 7 8 9 10 6 N 0.000000 7 N 5.203995 0.000000 8 N 7.028556 2.251488 0.000000 9 N 7.589600 10.927227 13.014570 0.000000 10 C 3.206175 2.955333 4.401940 10.344230 0.000000 11 C 2.479799 4.452501 5.824844 10.010197 1.553488 12 C 3.578336 2.420361 3.594055 10.432423 1.543457 13 C 4.636142 3.281027 4.147213 11.760394 1.526419 14 C 2.980723 5.377093 6.881299 10.012151 2.539395 15 C 1.295252 4.924611 6.456295 8.845389 2.526145 16 C 5.505335 4.074050 4.245544 12.877097 2.557947 17 C 5.434146 3.598447 4.517663 12.113631 2.540579 18 C 1.375804 6.064852 7.816852 6.845026 4.389812 19 C 6.826864 4.960199 4.705573 14.159936 3.846170 20 C 6.768938 4.565546 4.953560 13.457533 3.829731 21 C 6.083400 2.197314 1.321092 12.484026 3.520770 22 C 2.309352 6.452595 7.902837 7.752256 4.739259 23 C 7.345173 5.140468 5.021251 14.397386 4.310279 24 C 2.448507 6.838665 8.751076 5.378752 5.505900 25 C 6.509595 1.320303 1.352112 12.077573 4.057655 26 C 3.734551 7.966560 9.785670 4.820137 6.773429 27 C 2.820570 6.749367 8.844446 4.820504 5.594686 28 C 4.865309 8.866007 10.773635 3.501919 7.877852 29 C 4.202024 7.785926 9.923233 3.501742 6.886270 30 C 5.056062 8.788626 10.840577 2.586256 7.930869 31 C 6.448528 9.942063 12.019620 1.159566 9.250654 32 H 3.318612 4.916887 5.905592 10.905062 2.132820 33 H 3.018079 2.715259 4.196050 9.464967 2.150613 34 H 3.977910 3.295398 3.911182 11.034213 2.194113 35 H 2.727933 5.317471 7.084603 9.207687 2.809729 36 H 4.013363 5.452003 6.765715 10.959811 2.750794 37 H 3.219167 6.383884 7.831069 10.051024 3.485419 38 H 3.790167 2.022802 4.123732 9.716909 1.926986 39 H 5.191711 3.547285 4.890950 11.394983 2.708223 40 H 7.568749 5.763574 5.187656 15.010978 4.704393 41 H 7.498580 5.172766 5.592544 13.845917 4.699424 42 H 6.386900 3.221634 2.148621 13.041197 3.915788 43 H 3.348711 7.281884 8.626992 7.722458 5.747013 44 H 7.239640 2.096558 2.144267 12.325440 4.891234 45 H 4.094915 8.304045 9.957279 5.620079 7.044837 46 H 2.438958 6.065891 8.218759 5.636973 4.839034 47 H 5.828519 9.780641 11.619450 3.483780 8.844228 48 H 4.828578 7.985620 10.188059 3.483552 7.229962 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838857 4.483989 17 C 3.538434 3.649091 1.392206 3.573107 4.871414 18 C 3.659987 4.400767 5.861074 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850050 5.816301 20 C 4.712490 4.803956 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376883 22 C 3.901946 4.473705 6.137182 4.769693 2.429279 23 C 5.049918 5.066328 2.783876 5.155891 6.497122 24 C 4.919847 5.544355 6.993951 5.289879 3.574059 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148108 6.641936 8.275849 6.581937 4.716047 27 C 5.193731 5.855688 7.017937 5.293085 4.109124 28 C 7.334760 7.787341 9.377852 7.640409 5.960100 29 C 6.552104 7.126206 8.283877 6.557451 5.490831 30 C 7.512356 8.003340 9.385764 7.633693 6.287964 31 C 8.884058 9.332864 10.683598 8.931564 7.696391 32 H 1.090417 2.802137 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715774 1.085481 2.893254 4.193746 3.015155 35 H 2.153209 4.161254 3.517175 1.086993 2.720313 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217854 2.427994 2.676878 3.756186 3.736643 39 H 3.718287 3.897204 2.125170 3.560944 4.885729 40 H 5.153929 5.039863 3.415770 5.640811 6.466016 41 H 5.587649 5.716916 3.413998 5.323697 6.974763 42 H 4.944658 2.859095 3.758295 6.230449 5.516812 43 H 4.933403 5.329790 7.130543 5.814567 3.485201 44 H 6.436095 4.443676 4.779939 7.212148 7.011184 45 H 6.334653 6.773601 8.533629 6.910595 4.843364 46 H 4.539868 5.300197 6.186421 4.506460 3.702116 47 H 8.272124 8.666229 10.353249 8.623469 6.853536 48 H 7.012096 7.590791 8.540822 6.864736 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618912 6.743597 0.000000 19 C 1.380347 2.780321 7.973201 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410791 4.182202 6.836688 4.138298 4.804051 22 C 6.631746 7.218622 1.368577 7.985708 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888022 7.715271 1.466499 9.231351 9.083564 25 C 4.525766 4.135541 7.347479 5.119589 4.766155 26 C 9.090106 9.062557 2.502867 10.451029 10.430058 27 C 8.091965 7.500397 2.474436 9.379309 8.864619 28 C 10.282385 10.051941 3.768524 11.633243 11.429354 29 C 9.407830 8.663101 3.750576 10.676621 10.014316 30 C 10.429522 9.877749 4.258802 11.740442 11.245527 31 C 11.772402 11.092387 5.685471 13.067272 12.447992 32 H 2.762491 3.830864 4.305379 3.980723 4.797092 33 H 4.117814 4.453455 3.631098 5.440120 5.704006 34 H 2.948165 4.200759 4.651264 4.234474 5.202711 35 H 4.557753 3.782409 4.045058 5.572975 4.940528 36 H 3.381218 2.936675 5.318399 4.156165 3.786677 37 H 4.560060 4.568748 4.300790 5.513565 5.517194 38 H 3.949286 2.842457 4.895570 4.994729 4.151019 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353316 4.695449 7.065945 4.017538 5.210530 43 H 7.544094 8.250255 2.210294 8.889740 9.512439 44 H 5.393296 4.648493 8.085399 5.858485 5.160687 45 H 9.206260 9.448590 2.733140 10.574176 10.794236 46 H 7.338458 6.552874 2.660271 8.577167 7.901419 47 H 11.206777 11.074439 4.640909 12.568383 12.452185 48 H 9.750459 8.750896 4.615153 10.960823 10.063848 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761442 8.801051 0.000000 24 C 7.896491 2.531827 9.738157 0.000000 25 C 2.087154 7.657225 5.202268 8.122691 0.000000 26 C 8.912060 3.017857 11.033334 1.399102 9.211220 27 C 8.141710 3.764940 9.692257 1.398723 8.032183 28 C 9.995421 4.397586 12.129768 2.417553 10.092150 29 C 9.312716 4.943826 10.918448 2.418304 9.024312 30 C 10.181256 5.202190 12.082159 2.792497 10.010635 31 C 11.436539 6.605409 13.347081 4.219185 11.123973 32 H 4.767347 4.221306 4.829479 5.677521 5.908321 33 H 3.238308 3.781005 6.088314 4.662160 3.880042 34 H 2.642331 4.406377 5.187466 5.937615 4.126722 35 H 6.316112 4.846483 5.701583 4.826163 6.494175 36 H 5.972457 5.788609 4.296661 6.344205 6.424801 37 H 6.863818 4.692735 5.909573 5.329500 7.510079 38 H 3.744415 5.590453 5.040292 5.599647 3.221452 39 H 4.668042 7.182967 3.362981 7.318971 4.213247 40 H 4.590016 8.502951 2.156413 9.959689 5.817716 41 H 5.635126 9.354002 2.137026 9.740807 5.273950 42 H 1.077115 6.822414 4.895918 8.238572 3.143566 43 H 7.510389 1.076282 9.768413 2.937890 8.441073 44 H 3.128030 8.504434 5.727311 8.732697 1.077061 45 H 9.000473 2.719287 11.276697 2.156617 9.517856 46 H 7.565498 4.027278 8.792226 2.139469 7.354028 47 H 10.826335 5.055452 13.115519 3.397026 10.980784 48 H 9.686576 5.882195 11.069689 3.398080 9.185829 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118284 8.060075 7.492687 8.367459 33 H 5.702909 5.016274 6.812735 6.247478 7.052000 34 H 6.926232 6.456352 8.163927 7.768355 8.540095 35 H 6.178323 4.575649 7.103819 5.757347 6.927437 36 H 7.654046 6.268895 8.694926 7.498415 8.630638 37 H 6.517156 5.458883 7.590529 6.699518 7.673571 38 H 6.893263 5.305066 7.759367 6.383441 7.540644 39 H 8.694856 6.926516 9.576439 7.997196 9.270023 40 H 11.122623 10.213084 12.353222 11.537691 12.547840 41 H 11.112820 9.388816 12.037331 10.458793 11.743688 42 H 9.189174 8.637794 10.351410 9.863881 10.662890 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824031 8.502748 10.603633 9.387213 10.406444 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370269 3.318744 0.000000 34 H 9.910089 2.561289 1.772633 0.000000 35 H 8.162887 3.051399 4.246078 4.686575 0.000000 36 H 9.899827 2.502469 4.719873 4.512886 1.770736 37 H 8.970897 2.478177 4.894819 4.821650 1.768291 38 H 8.713510 4.021779 2.544966 3.482257 3.454438 39 H 10.416531 4.278549 4.487977 4.651810 3.448763 40 H 13.901108 4.516158 6.118425 4.701614 6.455994 41 H 12.881667 5.766108 6.551622 6.204154 5.486881 42 H 11.964150 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596287 5.166267 5.904616 44 H 11.432532 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834509 5.858936 6.894091 6.664662 46 H 4.584586 5.546184 4.578672 5.999406 3.685755 47 H 2.667728 8.937562 7.673790 8.976764 8.131334 48 H 2.667347 8.015280 6.767072 8.330898 5.952963 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061798 4.609105 2.381029 0.000000 40 H 4.977631 6.181693 5.966465 4.938707 0.000000 41 H 4.436648 6.201670 4.705754 2.493301 4.286134 42 H 6.206938 6.988942 4.556936 5.337549 4.233906 43 H 6.830299 5.665755 6.565541 8.234426 9.341184 44 H 7.102126 8.264603 3.738329 4.569029 6.585341 45 H 7.989588 6.769708 7.381950 9.192487 11.158725 46 H 5.410911 4.803112 4.449992 5.924875 9.460790 47 H 9.690190 8.521536 8.767036 10.624917 13.251735 48 H 7.718320 7.075690 6.508987 7.981448 11.877582 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392881 7.468912 0.000000 44 H 5.468215 4.156292 9.291962 0.000000 45 H 11.550370 9.158316 2.244308 10.207774 0.000000 46 H 8.378514 8.120768 4.776520 7.797229 4.282076 47 H 13.082085 11.137498 4.688811 11.499851 2.448289 48 H 10.402316 10.322758 6.323703 9.440725 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620322 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 3115.4014484452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616322949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000638 -0.000003263 -0.000002016 2 9 0.000000386 -0.000003333 -0.000000826 3 9 0.000000118 0.000000013 -0.000000523 4 8 -0.000000213 0.000001337 0.000000648 5 7 -0.000000655 -0.000001695 0.000003049 6 7 0.000000257 0.000000172 -0.000001383 7 7 -0.000000737 -0.000000215 0.000003910 8 7 -0.000000947 -0.000002284 0.000005231 9 7 -0.000000412 0.000004816 0.000000382 10 6 0.000000012 -0.000000322 0.000000044 11 6 0.000000405 -0.000000560 -0.000001833 12 6 -0.000000130 -0.000001833 0.000001341 13 6 -0.000000000 -0.000000216 -0.000000161 14 6 0.000000621 0.000001009 -0.000003128 15 6 0.000000497 -0.000001032 -0.000001755 16 6 0.000000224 -0.000001740 -0.000000574 17 6 -0.000000081 0.000001420 0.000000218 18 6 0.000000295 -0.000000686 -0.000001395 19 6 0.000000302 -0.000001704 -0.000000668 20 6 -0.000000118 0.000001504 0.000000012 21 6 -0.000000565 -0.000002882 0.000003583 22 6 0.000000495 -0.000002488 -0.000001580 23 6 0.000000062 -0.000000062 -0.000000390 24 6 0.000000208 0.000000509 -0.000001002 25 6 -0.000001133 -0.000000526 0.000005163 26 6 0.000000259 -0.000000182 -0.000001022 27 6 -0.000000025 0.000002321 -0.000000645 28 6 0.000000067 0.000000920 -0.000000659 29 6 -0.000000158 0.000003429 -0.000000188 30 6 -0.000000106 0.000002770 -0.000000351 31 6 -0.000000318 0.000003864 0.000000086 32 1 0.000000668 -0.000001804 -0.000002383 33 1 -0.000000243 -0.000001627 0.000001667 34 1 0.000000032 -0.000003165 0.000000745 35 1 0.000000404 0.000002187 -0.000002583 36 1 0.000000619 0.000001337 -0.000003171 37 1 0.000000908 0.000000724 -0.000004425 38 1 -0.000000512 0.000001451 0.000001904 39 1 -0.000000276 0.000002606 0.000000470 40 1 0.000000416 -0.000002921 -0.000001019 41 1 -0.000000251 0.000002768 0.000000226 42 1 -0.000000369 -0.000004143 0.000003013 43 1 0.000000592 -0.000003394 -0.000001677 44 1 -0.000001372 0.000000453 0.000006192 45 1 0.000000412 -0.000001604 -0.000001349 46 1 -0.000000067 0.000002850 -0.000000540 47 1 0.000000138 0.000000371 -0.000000711 48 1 -0.000000344 0.000004849 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 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 0.000000136 RMS 0.000000035 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= 2.64D-11 DEPred=-8.70D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00219 0.00332 0.00350 0.00623 Eigenvalues --- 0.00824 0.00996 0.01298 0.01457 0.01610 Eigenvalues --- 0.01721 0.01869 0.01947 0.02122 0.02124 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02234 Eigenvalues --- 0.02241 0.02245 0.02257 0.02279 0.02285 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02508 Eigenvalues --- 0.02543 0.02646 0.02797 0.03278 0.04042 Eigenvalues --- 0.04932 0.05119 0.05202 0.05412 0.05613 Eigenvalues --- 0.05673 0.05747 0.06022 0.06438 0.06564 Eigenvalues --- 0.07556 0.08271 0.08618 0.09393 0.12461 Eigenvalues --- 0.14885 0.15168 0.15572 0.15937 0.15987 Eigenvalues --- 0.15994 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16029 0.16063 0.16086 0.16535 0.17194 Eigenvalues --- 0.18103 0.19847 0.20654 0.21875 0.22185 Eigenvalues --- 0.22701 0.22872 0.23080 0.23998 0.24049 Eigenvalues --- 0.24264 0.24546 0.24763 0.24989 0.25074 Eigenvalues --- 0.25256 0.25889 0.26825 0.27102 0.27943 Eigenvalues --- 0.28654 0.29445 0.29919 0.30530 0.32184 Eigenvalues --- 0.33281 0.33344 0.34274 0.34660 0.34976 Eigenvalues --- 0.35015 0.35063 0.35378 0.35429 0.35819 Eigenvalues --- 0.35935 0.35955 0.35984 0.36031 0.36067 Eigenvalues --- 0.36158 0.36350 0.36496 0.36549 0.36828 Eigenvalues --- 0.37673 0.41357 0.42249 0.42677 0.43027 Eigenvalues --- 0.43769 0.45086 0.45667 0.46378 0.46956 Eigenvalues --- 0.47180 0.47460 0.47972 0.48225 0.48399 Eigenvalues --- 0.48698 0.49799 0.50160 0.51901 0.52758 Eigenvalues --- 0.53612 0.53837 0.56073 0.57397 0.61730 Eigenvalues --- 0.65880 0.66615 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.38028610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36398 0.63602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.575942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564382 2.599748 2 9 0 -3.557551 -0.955301 1.729929 3 9 0 -6.923244 -0.957191 -1.512701 4 8 0 -0.782803 0.323094 -1.210247 5 7 0 -2.190548 1.985938 0.815596 6 7 0 1.565209 -1.041313 0.233669 7 7 0 -1.982721 2.729265 -0.292253 8 7 0 -3.806384 3.454610 0.811072 9 7 0 8.667093 0.760902 -1.745551 10 6 0 -1.503991 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272746 12 6 0 -1.380969 0.814010 1.059724 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470678 -0.935645 15 6 0 0.493457 -1.360924 0.887023 16 6 0 -3.929609 -0.773154 0.442979 17 6 0 -3.407209 -0.213269 -1.795955 18 6 0 2.658374 -0.932557 1.061919 19 6 0 -5.260545 -0.969098 0.133827 20 6 0 -4.733947 -0.399381 -2.159469 21 6 0 -3.286349 2.421595 1.449610 22 6 0 2.399051 -1.179727 2.382775 23 6 0 -5.637135 -0.774504 -1.182897 24 6 0 3.955786 -0.572924 0.480536 25 6 0 -2.976776 3.597028 -0.247074 26 6 0 5.120959 -0.528561 1.253771 27 6 0 4.037076 -0.265630 -0.881591 28 6 0 6.333036 -0.185181 0.687664 29 6 0 5.244453 0.078371 -1.459399 30 6 0 6.401140 0.120774 -0.675780 31 6 0 7.651167 0.474087 -1.265734 32 1 0 -1.516321 -1.984649 1.025799 33 1 0 -0.338649 1.115814 1.145258 34 1 0 -1.705259 0.377019 1.998948 35 1 0 -0.101529 -2.047651 -1.677057 36 1 0 -1.756195 -2.607068 -1.386130 37 1 0 -0.393825 -3.444346 -0.632709 38 1 0 -1.026851 1.259201 -1.300692 39 1 0 -2.679464 0.074651 -2.539644 40 1 0 -5.971753 -1.258828 0.891609 41 1 0 -5.066910 -0.258252 -3.176690 42 1 0 -3.653774 1.967942 2.354802 43 1 0 3.073764 -1.158465 3.221043 44 1 0 -3.098790 4.356366 -1.001116 45 1 0 5.085993 -0.768530 2.306836 46 1 0 3.137360 -0.300013 -1.477275 47 1 0 7.227818 -0.154572 1.292066 48 1 0 5.298347 0.314849 -2.512178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369805 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075656 4.858868 7 N 5.852267 4.488355 6.283965 2.841157 1.350206 8 N 7.008608 4.511488 5.880368 4.799392 2.183562 9 N 9.328481 12.824439 15.686449 9.475166 11.222681 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543384 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921526 4.310580 5.664833 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785901 3.399346 5.780872 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029162 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066795 5.110365 6.666143 25 C 6.972024 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702032 12.365271 6.453767 7.744213 27 C 4.963142 8.060647 11.000235 4.866811 6.836176 28 C 6.063411 9.975124 13.459813 7.382112 8.796681 29 C 6.277318 9.418894 12.211801 6.037366 8.005851 30 C 6.748412 10.301499 13.394090 7.206638 8.917406 31 C 8.171193 11.689845 14.646604 8.435504 10.172363 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236829 3.872039 7.397228 2.524694 2.072516 34 H 3.184698 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910276 2.510474 5.181424 36 H 4.820696 3.960182 5.425542 3.092616 5.111943 37 H 3.909467 4.667608 7.042275 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648171 2.990831 5.848368 4.863904 2.123796 43 H 2.442501 6.799929 11.062957 6.058420 6.586837 44 H 7.925250 5.990231 6.566739 4.655622 3.121582 45 H 4.421345 8.664788 12.603421 6.928512 7.922054 46 H 4.892423 7.452341 10.082108 3.978348 6.234536 47 H 6.760322 10.823912 14.448649 8.405937 9.670285 48 H 7.097916 9.901296 12.328192 6.218961 8.363621 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927263 13.014608 0.000000 10 C 3.206180 2.955332 4.401941 10.344243 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578345 2.420361 3.594055 10.432446 1.543457 13 C 4.636145 3.281025 4.147214 11.760406 1.526419 14 C 2.980720 5.377093 6.881300 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074050 4.245547 12.877108 2.557947 17 C 5.434149 3.598443 4.517662 12.113643 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389814 19 C 6.826866 4.960197 4.705575 14.159946 3.846170 20 C 6.768940 4.565541 4.953558 13.457543 3.829731 21 C 6.083409 2.197314 1.321092 12.484059 3.520771 22 C 2.309352 6.452590 7.902831 7.752256 4.739256 23 C 7.345175 5.140465 5.021251 14.397395 4.310279 24 C 2.448508 6.838679 8.751090 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077613 4.057655 26 C 3.734552 7.966548 9.785657 4.820137 6.773425 27 C 2.820569 6.749420 8.844499 4.820504 5.594707 28 C 4.865310 8.866005 10.773631 3.501919 7.877852 29 C 4.202024 7.785982 9.923290 3.501742 6.886291 30 C 5.056063 8.788654 10.840606 2.586256 7.930880 31 C 6.448529 9.942097 12.019655 1.159566 9.250667 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018090 2.715260 4.196050 9.464995 2.150613 34 H 3.977919 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317471 7.084604 9.207682 2.809729 36 H 4.013361 5.452002 6.765716 10.959806 2.750794 37 H 3.219160 6.383883 7.831070 10.051008 3.485419 38 H 3.790172 2.022801 4.123733 9.716932 1.926986 39 H 5.191714 3.547279 4.890948 11.394994 2.708223 40 H 7.568751 5.763574 5.187659 15.010987 4.704393 41 H 7.498582 5.172761 5.592541 13.845927 4.699424 42 H 6.386909 3.221634 2.148621 13.041227 3.915790 43 H 3.348711 7.281877 8.626984 7.722458 5.747010 44 H 7.239649 2.096558 2.144267 12.325484 4.891234 45 H 4.094918 8.304008 9.957238 5.620078 7.044824 46 H 2.438957 6.065974 8.218839 5.636973 4.839068 47 H 5.828520 9.780624 11.619430 3.483780 8.844223 48 H 4.828578 7.985701 10.188141 3.483552 7.229991 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633046 6.126289 21 C 4.793243 2.523255 3.432151 5.994422 5.376884 22 C 3.901945 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544366 6.993955 5.289877 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641928 8.275846 6.581944 4.716048 27 C 5.193732 5.855726 7.017953 5.293068 4.109124 28 C 7.334762 7.787340 9.377852 7.640413 5.960101 29 C 6.552105 7.126244 8.283894 6.557435 5.490832 30 C 7.512357 8.003360 9.385773 7.633688 6.287965 31 C 8.884060 9.332886 10.683609 8.931558 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758298 6.230451 5.516814 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773575 8.533619 6.910611 4.843366 46 H 4.539868 5.300255 6.186447 4.506431 3.702116 47 H 8.272125 8.666218 10.353245 8.623479 6.853537 48 H 7.012096 7.590843 8.540847 6.864712 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182201 6.836693 4.138301 4.804050 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715275 1.466499 9.231355 9.083568 25 C 4.525767 4.135538 7.347484 5.119589 4.766151 26 C 9.090104 9.062554 2.502867 10.451027 10.430056 27 C 8.091980 7.500412 2.474437 9.379322 8.864632 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407846 8.663117 3.750576 10.676635 10.014330 30 C 10.429531 9.877757 4.258802 11.740450 11.245534 31 C 11.772412 11.092397 5.685472 13.067281 12.448001 32 H 2.762491 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704005 34 H 2.948164 4.200758 4.651270 4.234474 5.202709 35 H 4.557751 3.782409 4.045058 5.572972 4.940527 36 H 3.381214 2.936678 5.318398 4.156162 3.786679 37 H 4.560059 4.568750 4.300787 5.513564 5.517196 38 H 3.949287 2.842456 4.895572 4.994729 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353320 4.695450 7.065950 4.017542 5.210531 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393297 4.648489 8.085404 5.858485 5.160683 45 H 9.206252 9.448582 2.733140 10.574169 10.794228 46 H 7.338481 6.552898 2.660272 8.577187 7.901439 47 H 11.206774 11.074435 4.640910 12.568380 12.452182 48 H 9.750481 8.750919 4.615154 10.960842 10.063868 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761442 8.801051 0.000000 24 C 7.896504 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202266 8.122705 0.000000 26 C 8.912048 3.017855 11.033332 1.399103 9.211207 27 C 8.141758 3.764941 9.692269 1.398724 8.032238 28 C 9.995419 4.397586 12.129768 2.417553 10.092147 29 C 9.312766 4.943827 10.918462 2.418304 9.024372 30 C 10.181282 5.202190 12.082166 2.792497 10.010666 31 C 11.436570 6.605410 13.347089 4.219186 11.124010 32 H 4.767348 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662174 3.880042 34 H 2.642331 4.406375 5.187465 5.937626 4.126722 35 H 6.316113 4.846486 5.701581 4.826162 6.494174 36 H 5.972457 5.788611 4.296660 6.344203 6.424802 37 H 6.863819 4.692739 5.909573 5.329493 7.510080 38 H 3.744416 5.590447 5.040292 5.599655 3.221452 39 H 4.668040 7.182965 3.362981 7.318975 4.213242 40 H 4.590019 8.502952 2.156413 9.959693 5.817717 41 H 5.635124 9.354001 2.137026 9.740810 5.273945 42 H 1.077115 6.822410 4.895921 8.238584 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441065 44 H 3.128030 8.504428 5.727308 8.732711 1.077061 45 H 9.000436 2.719285 11.276690 2.156617 9.517815 46 H 7.565570 4.027280 8.792244 2.139469 7.354114 47 H 10.826318 5.055451 13.115516 3.397027 10.980764 48 H 9.686647 5.882197 11.069708 3.398080 9.185916 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492685 8.367459 33 H 5.702899 5.016320 6.812734 6.247523 7.052023 34 H 6.926226 6.456385 8.163927 7.768388 8.540113 35 H 6.178331 4.575633 7.103825 5.757332 6.927433 36 H 7.654052 6.268882 8.694930 7.498402 8.630634 37 H 6.517166 5.458851 7.590533 6.699487 7.673558 38 H 6.893254 5.305102 7.759364 6.383479 7.540662 39 H 8.694853 6.926532 9.576439 7.997213 9.270032 40 H 11.122621 10.213096 12.353223 11.537704 12.547848 41 H 11.112818 9.388828 12.037331 10.458806 11.743696 42 H 9.189164 8.637838 10.351408 9.863926 10.662914 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824016 8.502806 10.603629 9.387277 10.406476 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370295 3.318743 0.000000 34 H 9.910109 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713531 4.021779 2.544966 3.482257 3.454438 39 H 10.416541 4.278551 4.487977 4.651808 3.448764 40 H 13.901117 4.516159 6.118425 4.701613 6.455991 41 H 12.881675 5.766111 6.551621 6.204152 5.486881 42 H 11.964178 4.685928 3.630313 2.540547 6.708153 43 H 6.614303 5.154664 4.596280 5.166264 5.904619 44 H 11.432571 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834512 5.858904 6.894069 6.664678 46 H 4.584586 5.546182 4.578743 5.999455 3.685723 47 H 2.667728 8.937564 7.673777 8.976755 8.131345 48 H 2.667347 8.015277 6.767133 8.330943 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201674 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337549 4.233911 43 H 6.830300 5.665760 6.565534 8.234423 9.341184 44 H 7.102127 8.264602 3.738329 4.569024 6.585341 45 H 7.989603 6.769736 7.381925 9.192478 11.158719 46 H 5.410886 4.803060 4.450055 5.924900 9.460808 47 H 9.690199 8.521550 8.767024 10.624913 13.251733 48 H 7.718299 7.075646 6.509042 7.981473 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468209 4.156292 9.291954 0.000000 45 H 11.550363 9.158281 2.244302 10.207732 0.000000 46 H 8.378533 8.120833 4.776524 7.797318 4.282076 47 H 13.082082 11.137482 4.688808 11.499829 2.448288 48 H 10.402335 10.322823 6.323705 9.440819 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009603819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611442346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3212 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003255 -0.000002014 2 9 0.000000396 -0.000003338 -0.000000836 3 9 0.000000107 0.000000010 -0.000000526 4 8 -0.000000225 0.000001387 0.000000631 5 7 -0.000000434 -0.000001767 0.000002914 6 7 0.000000311 0.000000130 -0.000001386 7 7 -0.000000879 -0.000000191 0.000004006 8 7 -0.000000939 -0.000002123 0.000004990 9 7 -0.000000401 0.000004823 0.000000368 10 6 0.000000007 -0.000000284 0.000000023 11 6 0.000000445 -0.000000611 -0.000001828 12 6 -0.000000188 -0.000001787 0.000001342 13 6 0.000000025 -0.000000217 -0.000000128 14 6 0.000000601 0.000001008 -0.000003090 15 6 0.000000431 -0.000001049 -0.000001735 16 6 0.000000247 -0.000001731 -0.000000538 17 6 -0.000000126 0.000001402 0.000000156 18 6 0.000000349 -0.000000647 -0.000001331 19 6 0.000000272 -0.000001702 -0.000000680 20 6 -0.000000102 0.000001506 0.000000020 21 6 -0.000000591 -0.000002898 0.000003657 22 6 0.000000539 -0.000002485 -0.000001691 23 6 0.000000088 -0.000000055 -0.000000406 24 6 0.000000154 0.000000488 -0.000000981 25 6 -0.000001125 -0.000000538 0.000005212 26 6 0.000000239 -0.000000201 -0.000001048 27 6 -0.000000034 0.000002338 -0.000000572 28 6 0.000000092 0.000000896 -0.000000669 29 6 -0.000000205 0.000003457 -0.000000238 30 6 -0.000000128 0.000002733 -0.000000253 31 6 -0.000000257 0.000003895 0.000000071 32 1 0.000000636 -0.000001808 -0.000002382 33 1 -0.000000252 -0.000001630 0.000001649 34 1 0.000000042 -0.000003167 0.000000786 35 1 0.000000419 0.000002203 -0.000002594 36 1 0.000000599 0.000001335 -0.000003185 37 1 0.000000910 0.000000722 -0.000004422 38 1 -0.000000503 0.000001426 0.000001901 39 1 -0.000000277 0.000002602 0.000000471 40 1 0.000000412 -0.000002917 -0.000001011 41 1 -0.000000239 0.000002763 0.000000239 42 1 -0.000000400 -0.000004213 0.000003112 43 1 0.000000592 -0.000003410 -0.000001686 44 1 -0.000001372 0.000000420 0.000006225 45 1 0.000000401 -0.000001621 -0.000001342 46 1 -0.000000071 0.000002874 -0.000000549 47 1 0.000000128 0.000000352 -0.000000727 48 1 -0.000000342 0.000004878 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -2.96D-11 DEPred=-1.58D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00238 0.00336 0.00355 0.00631 Eigenvalues --- 0.00825 0.00996 0.01285 0.01463 0.01611 Eigenvalues --- 0.01727 0.01869 0.01948 0.02122 0.02124 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02234 Eigenvalues --- 0.02241 0.02245 0.02257 0.02279 0.02285 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02505 Eigenvalues --- 0.02542 0.02645 0.02794 0.03278 0.04028 Eigenvalues --- 0.04933 0.05086 0.05201 0.05440 0.05626 Eigenvalues --- 0.05672 0.05747 0.06034 0.06428 0.06558 Eigenvalues --- 0.07564 0.08262 0.08655 0.09383 0.12498 Eigenvalues --- 0.14815 0.15190 0.15576 0.15941 0.15987 Eigenvalues --- 0.15994 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16030 0.16064 0.16085 0.16571 0.17196 Eigenvalues --- 0.18060 0.19839 0.20588 0.21865 0.22190 Eigenvalues --- 0.22613 0.22872 0.23098 0.23967 0.24065 Eigenvalues --- 0.24273 0.24509 0.24764 0.24991 0.25074 Eigenvalues --- 0.25256 0.25895 0.26827 0.27020 0.27879 Eigenvalues --- 0.28633 0.29458 0.29906 0.30419 0.32090 Eigenvalues --- 0.33294 0.33350 0.34270 0.34669 0.34978 Eigenvalues --- 0.35016 0.35065 0.35381 0.35432 0.35824 Eigenvalues --- 0.35936 0.35952 0.35983 0.36029 0.36068 Eigenvalues --- 0.36162 0.36337 0.36496 0.36548 0.36838 Eigenvalues --- 0.37709 0.41384 0.42257 0.42660 0.43027 Eigenvalues --- 0.43769 0.45062 0.45582 0.46373 0.46971 Eigenvalues --- 0.47217 0.47456 0.48028 0.48226 0.48402 Eigenvalues --- 0.48696 0.49950 0.50132 0.51897 0.52687 Eigenvalues --- 0.53629 0.53836 0.56084 0.57382 0.61599 Eigenvalues --- 0.65866 0.66598 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.52484454D-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: 0.70111 0.29889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 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3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.969117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564379 2.599751 2 9 0 -3.557552 -0.955299 1.729929 3 9 0 -6.923243 -0.957193 -1.512703 4 8 0 -0.782802 0.323092 -1.210245 5 7 0 -2.190548 1.985939 0.815594 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982720 2.729265 -0.292255 8 7 0 -3.806385 3.454610 0.811067 9 7 0 8.667091 0.760904 -1.745554 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542946 0.272749 12 6 0 -1.380969 0.814011 1.059724 13 6 0 -2.968602 -0.394069 -0.487072 14 6 0 -0.774515 -2.470680 -0.935640 15 6 0 0.493457 -1.360923 0.887026 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407208 -0.213271 -1.795955 18 6 0 2.658375 -0.932556 1.061921 19 6 0 -5.260545 -0.969098 0.133826 20 6 0 -4.733945 -0.399384 -2.159470 21 6 0 -3.286350 2.421597 1.449605 22 6 0 2.399052 -1.179725 2.382777 23 6 0 -5.637133 -0.774505 -1.182898 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976775 3.597028 -0.247079 26 6 0 5.120962 -0.528574 1.253768 27 6 0 4.037072 -0.265616 -0.881587 28 6 0 6.333038 -0.185194 0.687660 29 6 0 5.244449 0.078385 -1.459396 30 6 0 6.401139 0.120775 -0.675781 31 6 0 7.651165 0.474089 -1.265736 32 1 0 -1.516321 -1.984648 1.025803 33 1 0 -0.338649 1.115815 1.145258 34 1 0 -1.705260 0.377021 1.998949 35 1 0 -0.101529 -2.047654 -1.677053 36 1 0 -1.756195 -2.607070 -1.386125 37 1 0 -0.393825 -3.444347 -0.632703 38 1 0 -1.026850 1.259200 -1.300692 39 1 0 -2.679462 0.074648 -2.539644 40 1 0 -5.971753 -1.258827 0.891608 41 1 0 -5.066908 -0.258255 -3.176691 42 1 0 -3.653776 1.967944 2.354798 43 1 0 3.073765 -1.158461 3.221045 44 1 0 -3.098788 4.356365 -1.001122 45 1 0 5.085999 -0.768556 2.306830 46 1 0 3.137354 -0.299990 -1.477269 47 1 0 7.227823 -0.154596 1.292058 48 1 0 5.298339 0.314874 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941219 3.369805 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858868 7 N 5.852268 4.488355 6.283966 2.841157 1.350206 8 N 7.008610 4.511488 5.880367 4.799392 2.183562 9 N 9.328481 12.824439 15.686446 9.475163 11.222679 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583627 21 C 5.785903 3.399346 5.780872 4.212633 1.338862 22 C 1.710311 5.996474 10.105912 5.029161 5.791538 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110363 6.666143 25 C 6.972025 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702036 12.365271 6.453769 7.744220 27 C 4.963142 8.060645 11.000231 4.866804 6.836167 28 C 6.063411 9.975127 13.459813 7.382112 8.796687 29 C 6.277318 9.418891 12.211797 6.037360 8.005843 30 C 6.748412 10.301500 13.394088 7.206635 8.917405 31 C 8.171193 11.689845 14.646601 8.435501 10.172361 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974420 6.910274 2.510474 5.181424 36 H 4.820696 3.960181 5.425541 3.092617 5.111943 37 H 3.909466 4.667607 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648174 2.990830 5.848367 4.863904 2.123796 43 H 2.442502 6.799931 11.062958 6.058419 6.586838 44 H 7.925250 5.990231 6.566739 4.655621 3.121582 45 H 4.421345 8.664794 12.603424 6.928516 7.922068 46 H 4.892423 7.452336 10.082102 3.978336 6.234519 47 H 6.760323 10.823916 14.448651 8.405940 9.670295 48 H 7.097916 9.901292 12.328186 6.218952 8.363607 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927259 13.014606 0.000000 10 C 3.206180 2.955332 4.401940 10.344241 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432445 1.543457 13 C 4.636145 3.281026 4.147213 11.760403 1.526419 14 C 2.980720 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074051 4.245547 12.877107 2.557947 17 C 5.434148 3.598444 4.517660 12.113639 2.540579 18 C 1.375804 6.064856 7.816858 6.845027 4.389814 19 C 6.826866 4.960198 4.705574 14.159944 3.846170 20 C 6.768939 4.565542 4.953557 13.457539 3.829731 21 C 6.083409 2.197314 1.321092 12.484058 3.520770 22 C 2.309352 6.452590 7.902833 7.752256 4.739256 23 C 7.345175 5.140466 5.021250 14.397392 4.310279 24 C 2.448508 6.838678 8.751090 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077609 4.057655 26 C 3.734552 7.966555 9.785666 4.820137 6.773427 27 C 2.820569 6.749409 8.844488 4.820504 5.594702 28 C 4.865310 8.866010 10.773639 3.501919 7.877853 29 C 4.202024 7.785971 9.923280 3.501742 6.886287 30 C 5.056062 8.788651 10.840604 2.586256 7.930878 31 C 6.448528 9.942093 12.019653 1.159566 9.250665 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018090 2.715259 4.196050 9.464994 2.150613 34 H 3.977920 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317471 7.084603 9.207681 2.809729 36 H 4.013360 5.452003 6.765715 10.959805 2.750794 37 H 3.219160 6.383884 7.831069 10.051008 3.485419 38 H 3.790171 2.022801 4.123732 9.716928 1.926986 39 H 5.191712 3.547280 4.890946 11.394990 2.708223 40 H 7.568751 5.763575 5.187659 15.010986 4.704393 41 H 7.498581 5.172762 5.592540 13.845922 4.699424 42 H 6.386910 3.221634 2.148621 13.041227 3.915789 43 H 3.348711 7.281877 8.626986 7.722458 5.747010 44 H 7.239648 2.096558 2.144267 12.325479 4.891234 45 H 4.094917 8.304022 9.957255 5.620078 7.044829 46 H 2.438958 6.065954 8.218820 5.636973 4.839059 47 H 5.828520 9.780634 11.619443 3.483780 8.844226 48 H 4.828578 7.985684 10.188124 3.483552 7.229984 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901946 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641935 8.275848 6.581940 4.716048 27 C 5.193732 5.855720 7.017949 5.293071 4.109124 28 C 7.334761 7.787345 9.377853 7.640410 5.960100 29 C 6.552104 7.126239 8.283890 6.557437 5.490832 30 C 7.512357 8.003359 9.385772 7.633687 6.287965 31 C 8.884059 9.332886 10.683607 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334655 6.773586 8.533623 6.910605 4.843365 46 H 4.539868 5.300243 6.186440 4.506438 3.702116 47 H 8.272125 8.666226 10.353247 8.623474 6.853537 48 H 7.012096 7.590833 8.540840 6.864717 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182200 6.836695 4.138300 4.804049 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083566 25 C 4.525767 4.135537 7.347484 5.119590 4.766151 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500407 2.474437 9.379319 8.864627 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407842 8.663111 3.750576 10.676632 10.014325 30 C 10.429530 9.877754 4.258802 11.740449 11.245531 31 C 11.772411 11.092394 5.685472 13.067280 12.447998 32 H 2.762492 3.830867 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940525 36 H 3.381213 2.936678 5.318398 4.156160 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695449 7.065952 4.017540 5.210529 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393297 4.648489 8.085404 5.858485 5.160683 45 H 9.206256 9.448584 2.733140 10.574173 10.794231 46 H 7.338475 6.552890 2.660272 8.577181 7.901431 47 H 11.206777 11.074436 4.640910 12.568382 12.452182 48 H 9.750476 8.750912 4.615154 10.960836 10.063860 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761441 8.801052 0.000000 24 C 7.896505 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202266 8.122704 0.000000 26 C 8.912057 3.017856 11.033333 1.399103 9.211215 27 C 8.141750 3.764941 9.692265 1.398724 8.032227 28 C 9.995426 4.397586 12.129768 2.417553 10.092153 29 C 9.312758 4.943826 10.918457 2.418304 9.024360 30 C 10.181281 5.202190 12.082164 2.792497 10.010663 31 C 11.436569 6.605410 13.347086 4.219186 11.124006 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781000 6.088313 4.662174 3.880042 34 H 2.642331 4.406377 5.187465 5.937627 4.126722 35 H 6.316112 4.846486 5.701580 4.826161 6.494174 36 H 5.972456 5.788611 4.296659 6.344203 6.424802 37 H 6.863818 4.692738 5.909573 5.329492 7.510079 38 H 3.744415 5.590447 5.040292 5.599653 3.221452 39 H 4.668039 7.182964 3.362981 7.318972 4.213242 40 H 4.590018 8.502953 2.156413 9.959693 5.817717 41 H 5.635123 9.354001 2.137026 9.740808 5.273945 42 H 1.077115 6.822414 4.895919 8.238586 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504428 5.727309 8.732710 1.077061 45 H 9.000452 2.719286 11.276693 2.156617 9.517830 46 H 7.565554 4.027279 8.792238 2.139469 7.354093 47 H 10.826330 5.055451 13.115517 3.397027 10.980776 48 H 9.686633 5.882196 11.069701 3.398080 9.185897 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702907 5.016313 6.812740 6.247517 7.052023 34 H 6.926233 6.456381 8.163933 7.768384 8.540114 35 H 6.178327 4.575636 7.103821 5.757334 6.927432 36 H 7.654049 6.268884 8.694927 7.498404 8.630633 37 H 6.517160 5.458857 7.590528 6.699492 7.673557 38 H 6.893257 5.305093 7.759366 6.383470 7.540659 39 H 8.694853 6.926526 9.576438 7.997206 9.270028 40 H 11.122624 10.213093 12.353225 11.537701 12.547847 41 H 11.112818 9.388823 12.037330 10.458800 11.743692 42 H 9.189173 8.637831 10.351416 9.863920 10.662915 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824024 8.502793 10.603635 9.387264 10.406472 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370295 3.318742 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713527 4.021779 2.544966 3.482257 3.454438 39 H 10.416537 4.278552 4.487977 4.651808 3.448763 40 H 13.901116 4.516160 6.118425 4.701613 6.455989 41 H 12.881671 5.766112 6.551621 6.204152 5.486879 42 H 11.964178 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596281 5.166267 5.904618 44 H 11.432566 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834511 5.858917 6.894080 6.664673 46 H 4.584586 5.546182 4.578728 5.999446 3.685730 47 H 2.667728 8.937563 7.673786 8.976764 8.131340 48 H 2.667347 8.015278 6.767123 8.330936 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337547 4.233910 43 H 6.830300 5.665759 6.565534 8.234422 9.341186 44 H 7.102127 8.264602 3.738329 4.569024 6.585342 45 H 7.989598 6.769725 7.381932 9.192480 11.158723 46 H 5.410892 4.803072 4.450038 5.924892 9.460802 47 H 9.690195 8.521542 8.767028 10.624913 13.251736 48 H 7.718303 7.075654 6.509029 7.981465 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468209 4.156292 9.291954 0.000000 45 H 11.550364 9.158297 2.244304 10.207747 0.000000 46 H 8.378525 8.120819 4.776523 7.797296 4.282076 47 H 13.082082 11.137495 4.688809 11.499840 2.448289 48 H 10.402327 10.322811 6.323704 9.440798 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010174971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612013486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003254 -0.000002048 2 9 0.000000402 -0.000003342 -0.000000824 3 9 0.000000115 0.000000011 -0.000000519 4 8 -0.000000241 0.000001396 0.000000619 5 7 -0.000000299 -0.000001748 0.000002744 6 7 0.000000331 0.000000140 -0.000001426 7 7 -0.000000979 -0.000000212 0.000004080 8 7 -0.000000994 -0.000001999 0.000004875 9 7 -0.000000324 0.000004838 0.000000337 10 6 0.000000032 -0.000000271 0.000000031 11 6 0.000000456 -0.000000599 -0.000001829 12 6 -0.000000220 -0.000001751 0.000001359 13 6 0.000000047 -0.000000213 -0.000000157 14 6 0.000000601 0.000000995 -0.000003092 15 6 0.000000362 -0.000001069 -0.000001683 16 6 0.000000251 -0.000001735 -0.000000503 17 6 -0.000000148 0.000001404 0.000000136 18 6 0.000000390 -0.000000649 -0.000001246 19 6 0.000000245 -0.000001708 -0.000000690 20 6 -0.000000095 0.000001505 0.000000035 21 6 -0.000000577 -0.000002947 0.000003717 22 6 0.000000532 -0.000002482 -0.000001720 23 6 0.000000094 -0.000000048 -0.000000437 24 6 0.000000120 0.000000478 -0.000000965 25 6 -0.000001053 -0.000000601 0.000005266 26 6 0.000000301 -0.000000165 -0.000001054 27 6 -0.000000015 0.000002326 -0.000000608 28 6 0.000000100 0.000000952 -0.000000797 29 6 -0.000000075 0.000003440 -0.000000193 30 6 -0.000000024 0.000002752 -0.000000260 31 6 -0.000000546 0.000003820 0.000000194 32 1 0.000000633 -0.000001811 -0.000002378 33 1 -0.000000260 -0.000001639 0.000001647 34 1 0.000000042 -0.000003176 0.000000794 35 1 0.000000423 0.000002207 -0.000002598 36 1 0.000000594 0.000001334 -0.000003188 37 1 0.000000911 0.000000720 -0.000004421 38 1 -0.000000504 0.000001416 0.000001909 39 1 -0.000000279 0.000002604 0.000000477 40 1 0.000000411 -0.000002921 -0.000001006 41 1 -0.000000236 0.000002764 0.000000248 42 1 -0.000000430 -0.000004240 0.000003177 43 1 0.000000585 -0.000003409 -0.000001696 44 1 -0.000001377 0.000000416 0.000006234 45 1 0.000000387 -0.000001595 -0.000001326 46 1 -0.000000084 0.000002846 -0.000000565 47 1 0.000000084 0.000000375 -0.000000727 48 1 -0.000000355 0.000004843 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 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 0.000000210 RMS 0.000000039 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= -3.82D-11 DEPred=-1.97D-12 R= 1.94D+01 Trust test= 1.94D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00096 0.00220 0.00337 0.00353 0.00625 Eigenvalues --- 0.00827 0.00996 0.01296 0.01457 0.01611 Eigenvalues --- 0.01720 0.01870 0.01950 0.02122 0.02125 Eigenvalues --- 0.02181 0.02190 0.02209 0.02229 0.02235 Eigenvalues --- 0.02241 0.02245 0.02258 0.02279 0.02286 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02507 Eigenvalues --- 0.02543 0.02648 0.02802 0.03279 0.04044 Eigenvalues --- 0.04936 0.05135 0.05199 0.05424 0.05617 Eigenvalues --- 0.05673 0.05747 0.06019 0.06440 0.06570 Eigenvalues --- 0.07560 0.08276 0.08622 0.09398 0.12467 Eigenvalues --- 0.14884 0.15168 0.15570 0.15937 0.15987 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16019 Eigenvalues --- 0.16029 0.16064 0.16087 0.16526 0.17191 Eigenvalues --- 0.18109 0.19873 0.20649 0.21886 0.22189 Eigenvalues --- 0.22700 0.22880 0.23080 0.23988 0.24044 Eigenvalues --- 0.24267 0.24529 0.24765 0.24993 0.25074 Eigenvalues --- 0.25253 0.25887 0.26833 0.27099 0.27949 Eigenvalues --- 0.28657 0.29449 0.29924 0.30556 0.32208 Eigenvalues --- 0.33287 0.33372 0.34289 0.34668 0.34976 Eigenvalues --- 0.35016 0.35062 0.35381 0.35441 0.35813 Eigenvalues --- 0.35937 0.35952 0.35984 0.36031 0.36065 Eigenvalues --- 0.36159 0.36325 0.36486 0.36548 0.36833 Eigenvalues --- 0.37678 0.41444 0.42299 0.42704 0.43032 Eigenvalues --- 0.43773 0.45091 0.45661 0.46358 0.46975 Eigenvalues --- 0.47170 0.47466 0.47966 0.48221 0.48411 Eigenvalues --- 0.48657 0.49812 0.50158 0.51907 0.52802 Eigenvalues --- 0.53626 0.53833 0.56060 0.57401 0.61774 Eigenvalues --- 0.65869 0.66602 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.66234517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26131 0.73869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 0.00000 2.07564 A47 2.20750 0.00000 -0.00000 0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 0.00000 -0.00000 2.11346 A50 2.12574 0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 -0.00000 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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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.541497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564382 2.599749 2 9 0 -3.557551 -0.955301 1.729929 3 9 0 -6.923244 -0.957191 -1.512701 4 8 0 -0.782803 0.323093 -1.210246 5 7 0 -2.190547 1.985938 0.815595 6 7 0 1.565209 -1.041314 0.233669 7 7 0 -1.982719 2.729265 -0.292253 8 7 0 -3.806383 3.454610 0.811069 9 7 0 8.667092 0.760905 -1.745552 10 6 0 -1.503990 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272747 12 6 0 -1.380969 0.814010 1.059724 13 6 0 -2.968602 -0.394068 -0.487072 14 6 0 -0.774516 -2.470679 -0.935643 15 6 0 0.493456 -1.360924 0.887024 16 6 0 -3.929609 -0.773155 0.442980 17 6 0 -3.407209 -0.213269 -1.795954 18 6 0 2.658374 -0.932557 1.061919 19 6 0 -5.260545 -0.969098 0.133827 20 6 0 -4.733946 -0.399381 -2.159469 21 6 0 -3.286349 2.421596 1.449607 22 6 0 2.399051 -1.179727 2.382775 23 6 0 -5.637134 -0.774503 -1.182897 24 6 0 3.955786 -0.572924 0.480536 25 6 0 -2.976774 3.597028 -0.247076 26 6 0 5.120959 -0.528564 1.253770 27 6 0 4.037074 -0.265626 -0.881590 28 6 0 6.333036 -0.185184 0.687663 29 6 0 5.244451 0.078376 -1.459398 30 6 0 6.401139 0.120776 -0.675780 31 6 0 7.651165 0.474089 -1.265734 32 1 0 -1.516321 -1.984649 1.025800 33 1 0 -0.338649 1.115813 1.145258 34 1 0 -1.705260 0.377019 1.998949 35 1 0 -0.101529 -2.047652 -1.677056 36 1 0 -1.756196 -2.607069 -1.386129 37 1 0 -0.393826 -3.444346 -0.632707 38 1 0 -1.026850 1.259200 -1.300692 39 1 0 -2.679464 0.074651 -2.539643 40 1 0 -5.971753 -1.258828 0.891609 41 1 0 -5.066910 -0.258252 -3.176690 42 1 0 -3.653775 1.967943 2.354800 43 1 0 3.073764 -1.158465 3.221043 44 1 0 -3.098787 4.356365 -1.001119 45 1 0 5.085995 -0.768537 2.306834 46 1 0 3.137358 -0.300007 -1.477273 47 1 0 7.227819 -0.154578 1.292064 48 1 0 5.298344 0.314857 -2.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518642 4.240065 6.279779 0.000000 5 N 4.941218 3.369806 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075656 4.858868 7 N 5.852267 4.488356 6.283966 2.841157 1.350206 8 N 7.008609 4.511489 5.880367 4.799391 2.183563 9 N 9.328481 12.824438 15.686448 9.475164 11.222678 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921526 4.310579 5.664833 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583627 21 C 5.785902 3.399347 5.780872 4.212633 1.338862 22 C 1.710311 5.996472 10.105911 5.029162 5.791537 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066795 5.110364 6.666142 25 C 6.972025 4.996954 6.157706 4.057075 2.083995 26 C 4.692373 8.702033 12.365271 6.453767 7.744214 27 C 4.963142 8.060646 11.000234 4.866808 6.836172 28 C 6.063411 9.975124 13.459812 7.382111 8.796681 29 C 6.277318 9.418893 12.211800 6.037364 8.005847 30 C 6.748412 10.301499 13.394089 7.206636 8.917404 31 C 8.171193 11.689845 14.646602 8.435502 10.172361 32 H 2.788439 2.392065 6.060897 3.296001 4.032906 33 H 3.236829 3.872039 7.397228 2.524694 2.072516 34 H 3.184699 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910276 2.510473 5.181424 36 H 4.820696 3.960181 5.425542 3.092616 5.111943 37 H 3.909467 4.667607 7.042275 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522104 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983152 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648173 2.990832 5.848367 4.863904 2.123796 43 H 2.442502 6.799929 11.062957 6.058420 6.586837 44 H 7.925250 5.990232 6.566739 4.655621 3.121582 45 H 4.421345 8.664790 12.603422 6.928513 7.922057 46 H 4.892423 7.452340 10.082106 3.978344 6.234530 47 H 6.760322 10.823913 14.448649 8.405937 9.670287 48 H 7.097916 9.901295 12.328190 6.218958 8.363616 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927259 13.014605 0.000000 10 C 3.206180 2.955332 4.401940 10.344242 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578345 2.420361 3.594055 10.432445 1.543457 13 C 4.636145 3.281026 4.147213 11.760404 1.526419 14 C 2.980720 5.377093 6.881300 10.012145 2.539395 15 C 1.295252 4.924610 6.456297 8.845390 2.526145 16 C 5.505338 4.074051 4.245547 12.877107 2.557947 17 C 5.434149 3.598443 4.517660 12.113641 2.540579 18 C 1.375804 6.064856 7.816857 6.845027 4.389814 19 C 6.826866 4.960199 4.705575 14.159945 3.846170 20 C 6.768940 4.565542 4.953557 13.457541 3.829731 21 C 6.083409 2.197314 1.321093 12.484057 3.520771 22 C 2.309352 6.452589 7.902832 7.752256 4.739256 23 C 7.345175 5.140466 5.021251 14.397394 4.310279 24 C 2.448508 6.838677 8.751089 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077609 4.057655 26 C 3.734552 7.966548 9.785658 4.820137 6.773425 27 C 2.820569 6.749415 8.844494 4.820504 5.594705 28 C 4.865310 8.866004 10.773632 3.501919 7.877852 29 C 4.202024 7.785977 9.923285 3.501742 6.886289 30 C 5.056063 8.788651 10.840603 2.586256 7.930879 31 C 6.448529 9.942093 12.019652 1.159566 9.250665 32 H 3.318612 4.916887 5.905594 10.905061 2.132820 33 H 3.018090 2.715259 4.196050 9.464994 2.150613 34 H 3.977920 3.295398 3.911182 11.034234 2.194112 35 H 2.727930 5.317470 7.084603 9.207682 2.809729 36 H 4.013361 5.452002 6.765715 10.959806 2.750794 37 H 3.219160 6.383883 7.831069 10.051009 3.485419 38 H 3.790171 2.022801 4.123732 9.716929 1.926986 39 H 5.191713 3.547279 4.890946 11.394992 2.708223 40 H 7.568751 5.763575 5.187660 15.010986 4.704393 41 H 7.498582 5.172761 5.592539 13.845925 4.699424 42 H 6.386909 3.221634 2.148621 13.041226 3.915789 43 H 3.348711 7.281876 8.626985 7.722458 5.747010 44 H 7.239648 2.096558 2.144267 12.325479 4.891234 45 H 4.094918 8.304011 9.957242 5.620078 7.044825 46 H 2.438957 6.065966 8.218832 5.636973 4.839065 47 H 5.828520 9.780625 11.619432 3.483780 8.844224 48 H 4.828578 7.985694 10.188134 3.483552 7.229988 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544366 6.993955 5.289877 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641930 8.275846 6.581943 4.716048 27 C 5.193732 5.855724 7.017952 5.293069 4.109124 28 C 7.334761 7.787341 9.377852 7.640412 5.960100 29 C 6.552105 7.126242 8.283892 6.557436 5.490832 30 C 7.512357 8.003359 9.385772 7.633688 6.287965 31 C 8.884059 9.332885 10.683608 8.931558 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334655 6.773578 8.533620 6.910610 4.843366 46 H 4.539868 5.300251 6.186444 4.506433 3.702116 47 H 8.272125 8.666220 10.353245 8.623478 6.853537 48 H 7.012096 7.590839 8.540844 6.864714 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182200 6.836694 4.138301 4.804049 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083567 25 C 4.525768 4.135537 7.347483 5.119590 4.766151 26 C 9.090105 9.062554 2.502867 10.451027 10.430055 27 C 8.091979 7.500410 2.474437 9.379321 8.864630 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407844 8.663115 3.750576 10.676634 10.014328 30 C 10.429530 9.877756 4.258802 11.740450 11.245533 31 C 11.772411 11.092395 5.685472 13.067280 12.448000 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704005 34 H 2.948164 4.200757 4.651270 4.234473 5.202709 35 H 4.557751 3.782409 4.045058 5.572972 4.940527 36 H 3.381214 2.936678 5.318398 4.156161 3.786679 37 H 4.560059 4.568751 4.300787 5.513564 5.517197 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353320 4.695449 7.065951 4.017541 5.210529 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393298 4.648489 8.085403 5.858486 5.160683 45 H 9.206253 9.448582 2.733140 10.574170 10.794229 46 H 7.338479 6.552895 2.660272 8.577185 7.901436 47 H 11.206774 11.074435 4.640910 12.568380 12.452182 48 H 9.750479 8.750917 4.615154 10.960840 10.063865 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761441 8.801051 0.000000 24 C 7.896503 2.531827 9.738160 0.000000 25 C 2.087154 7.657219 5.202266 8.122703 0.000000 26 C 8.912050 3.017855 11.033332 1.399103 9.211207 27 C 8.141755 3.764941 9.692268 1.398724 8.032233 28 C 9.995420 4.397586 12.129768 2.417553 10.092146 29 C 9.312763 4.943827 10.918460 2.418304 9.024366 30 C 10.181280 5.202190 12.082165 2.792497 10.010663 31 C 11.436568 6.605410 13.347088 4.219186 11.124006 32 H 4.767348 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662173 3.880042 34 H 2.642331 4.406376 5.187464 5.937626 4.126722 35 H 6.316113 4.846486 5.701581 4.826161 6.494174 36 H 5.972457 5.788611 4.296660 6.344203 6.424801 37 H 6.863819 4.692739 5.909573 5.329493 7.510079 38 H 3.744415 5.590447 5.040292 5.599653 3.221451 39 H 4.668038 7.182965 3.362981 7.318974 4.213241 40 H 4.590019 8.502952 2.156413 9.959693 5.817718 41 H 5.635122 9.354001 2.137026 9.740809 5.273944 42 H 1.077115 6.822412 4.895919 8.238585 3.143566 43 H 7.510384 1.076282 9.768412 2.937890 8.441065 44 H 3.128030 8.504427 5.727309 8.732709 1.077061 45 H 9.000440 2.719285 11.276691 2.156617 9.517818 46 H 7.565564 4.027280 8.792242 2.139469 7.354106 47 H 10.826320 5.055451 13.115516 3.397027 10.980765 48 H 9.686642 5.882197 11.069705 3.398080 9.185907 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492685 8.367459 33 H 5.702900 5.016317 6.812735 6.247521 7.052022 34 H 6.926228 6.456384 8.163929 7.768387 8.540113 35 H 6.178330 4.575634 7.103824 5.757333 6.927433 36 H 7.654052 6.268883 8.694930 7.498402 8.630634 37 H 6.517165 5.458853 7.590532 6.699489 7.673558 38 H 6.893253 5.305099 7.759363 6.383475 7.540660 39 H 8.694852 6.926530 9.576438 7.997210 9.270030 40 H 11.122622 10.213095 12.353224 11.537703 12.547847 41 H 11.112818 9.388827 12.037330 10.458804 11.743694 42 H 9.189166 8.637835 10.351410 9.863924 10.662914 43 H 2.908255 4.307752 4.241243 5.305486 5.281393 44 H 9.824016 8.502800 10.603628 9.387270 10.406472 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370294 3.318742 0.000000 34 H 9.910109 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686576 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970883 2.478177 4.894820 4.821650 1.768291 38 H 8.713528 4.021779 2.544966 3.482256 3.454438 39 H 10.416539 4.278552 4.487977 4.651808 3.448764 40 H 13.901116 4.516159 6.118425 4.701613 6.455990 41 H 12.881673 5.766112 6.551621 6.204151 5.486881 42 H 11.964177 4.685929 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596280 5.166265 5.904618 44 H 11.432566 6.842592 4.767229 5.174700 7.102949 45 H 4.570281 6.834512 5.858907 6.894072 6.664677 46 H 4.584586 5.546182 4.578738 5.999452 3.685725 47 H 2.667728 8.937564 7.673778 8.976757 8.131343 48 H 2.667347 8.015278 6.767130 8.330941 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977627 6.181691 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556936 5.337547 4.233910 43 H 6.830300 5.665759 6.565534 8.234423 9.341184 44 H 7.102126 8.264602 3.738328 4.569023 6.585343 45 H 7.989602 6.769733 7.381926 9.192478 11.158720 46 H 5.410888 4.803064 4.450049 5.924898 9.460806 47 H 9.690198 8.521548 8.767024 10.624913 13.251733 48 H 7.718300 7.075649 6.509037 7.981470 11.877598 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468209 4.156292 9.291953 0.000000 45 H 11.550363 9.158286 2.244302 10.207734 0.000000 46 H 8.378530 8.120829 4.776523 7.797309 4.282076 47 H 13.082081 11.137485 4.688808 11.499829 2.448288 48 H 10.402332 10.322818 6.323705 9.440810 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010086334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611924855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000649 -0.000003258 -0.000001996 2 9 0.000000404 -0.000003334 -0.000000822 3 9 0.000000119 0.000000012 -0.000000526 4 8 -0.000000233 0.000001360 0.000000640 5 7 -0.000000684 -0.000001675 0.000003087 6 7 0.000000259 0.000000129 -0.000001391 7 7 -0.000000741 -0.000000201 0.000003861 8 7 -0.000000924 -0.000002321 0.000005192 9 7 -0.000000446 0.000004805 0.000000390 10 6 0.000000020 -0.000000304 0.000000016 11 6 0.000000433 -0.000000622 -0.000001858 12 6 -0.000000150 -0.000001843 0.000001329 13 6 0.000000034 -0.000000215 -0.000000108 14 6 0.000000605 0.000001024 -0.000003097 15 6 0.000000498 -0.000001024 -0.000001753 16 6 0.000000228 -0.000001726 -0.000000581 17 6 -0.000000111 0.000001405 0.000000168 18 6 0.000000302 -0.000000661 -0.000001405 19 6 0.000000282 -0.000001701 -0.000000688 20 6 -0.000000109 0.000001505 0.000000013 21 6 -0.000000614 -0.000002863 0.000003647 22 6 0.000000515 -0.000002490 -0.000001605 23 6 0.000000073 -0.000000065 -0.000000374 24 6 0.000000215 0.000000507 -0.000000999 25 6 -0.000001110 -0.000000489 0.000005162 26 6 0.000000205 -0.000000209 -0.000001010 27 6 -0.000000035 0.000002333 -0.000000582 28 6 0.000000078 0.000000890 -0.000000623 29 6 -0.000000233 0.000003448 -0.000000249 30 6 -0.000000165 0.000002739 -0.000000299 31 6 -0.000000148 0.000003925 0.000000022 32 1 0.000000638 -0.000001811 -0.000002374 33 1 -0.000000241 -0.000001625 0.000001649 34 1 0.000000042 -0.000003153 0.000000775 35 1 0.000000405 0.000002193 -0.000002577 36 1 0.000000607 0.000001334 -0.000003181 37 1 0.000000908 0.000000725 -0.000004422 38 1 -0.000000508 0.000001443 0.000001899 39 1 -0.000000275 0.000002605 0.000000467 40 1 0.000000417 -0.000002917 -0.000001018 41 1 -0.000000240 0.000002764 0.000000234 42 1 -0.000000354 -0.000004163 0.000003005 43 1 0.000000599 -0.000003410 -0.000001678 44 1 -0.000001371 0.000000449 0.000006190 45 1 0.000000404 -0.000001614 -0.000001356 46 1 -0.000000068 0.000002871 -0.000000540 47 1 0.000000157 0.000000355 -0.000000712 48 1 -0.000000337 0.000004874 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 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 0.000000125 RMS 0.000000019 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= 2.41D-11 DEPred=-4.54D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00094 0.00236 0.00341 0.00349 0.00632 Eigenvalues --- 0.00820 0.00996 0.01289 0.01463 0.01611 Eigenvalues --- 0.01727 0.01869 0.01949 0.02122 0.02125 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02234 Eigenvalues --- 0.02240 0.02245 0.02257 0.02279 0.02285 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02506 Eigenvalues --- 0.02542 0.02644 0.02795 0.03278 0.04024 Eigenvalues --- 0.04935 0.05092 0.05202 0.05444 0.05634 Eigenvalues --- 0.05672 0.05747 0.06032 0.06434 0.06563 Eigenvalues --- 0.07568 0.08259 0.08663 0.09382 0.12490 Eigenvalues --- 0.14803 0.15188 0.15574 0.15940 0.15988 Eigenvalues --- 0.15993 0.16002 0.16004 0.16010 0.16019 Eigenvalues --- 0.16031 0.16064 0.16085 0.16564 0.17196 Eigenvalues --- 0.18051 0.19857 0.20531 0.21857 0.22194 Eigenvalues --- 0.22606 0.22871 0.23105 0.23972 0.24084 Eigenvalues --- 0.24276 0.24527 0.24763 0.24988 0.25071 Eigenvalues --- 0.25254 0.25896 0.26848 0.27003 0.27870 Eigenvalues --- 0.28629 0.29460 0.29876 0.30387 0.32071 Eigenvalues --- 0.33293 0.33388 0.34276 0.34674 0.34978 Eigenvalues --- 0.35018 0.35065 0.35382 0.35439 0.35823 Eigenvalues --- 0.35935 0.35955 0.35984 0.36029 0.36068 Eigenvalues --- 0.36162 0.36351 0.36492 0.36547 0.36839 Eigenvalues --- 0.37711 0.41420 0.42269 0.42670 0.43031 Eigenvalues --- 0.43770 0.45048 0.45562 0.46380 0.46978 Eigenvalues --- 0.47218 0.47453 0.48044 0.48230 0.48402 Eigenvalues --- 0.48696 0.49961 0.50116 0.51903 0.52741 Eigenvalues --- 0.53635 0.53841 0.56082 0.57375 0.61565 Eigenvalues --- 0.65860 0.66526 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.64146945D-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: 0.86641 0.13359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.325299D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564377 2.599750 2 9 0 -3.557552 -0.955302 1.729928 3 9 0 -6.923243 -0.957194 -1.512704 4 8 0 -0.782803 0.323095 -1.210245 5 7 0 -2.190550 1.985938 0.815597 6 7 0 1.565210 -1.041312 0.233670 7 7 0 -1.982722 2.729266 -0.292251 8 7 0 -3.806388 3.454609 0.811071 9 7 0 8.667094 0.760897 -1.745554 10 6 0 -1.503991 -0.181539 -0.113308 11 6 0 -0.863008 -1.542944 0.272748 12 6 0 -1.380970 0.814011 1.059725 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774514 -2.470677 -0.935643 15 6 0 0.493457 -1.360922 0.887025 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407208 -0.213268 -1.795955 18 6 0 2.658375 -0.932555 1.061920 19 6 0 -5.260544 -0.969100 0.133825 20 6 0 -4.733945 -0.399382 -2.159470 21 6 0 -3.286353 2.421594 1.449609 22 6 0 2.399051 -1.179723 2.382776 23 6 0 -5.637133 -0.774505 -1.182899 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976778 3.597028 -0.247074 26 6 0 5.120961 -0.528566 1.253770 27 6 0 4.037075 -0.265626 -0.881590 28 6 0 6.333037 -0.185187 0.687662 29 6 0 5.244453 0.078374 -1.459399 30 6 0 6.401141 0.120772 -0.675782 31 6 0 7.651167 0.474083 -1.265736 32 1 0 -1.516321 -1.984648 1.025801 33 1 0 -0.338651 1.115816 1.145260 34 1 0 -1.705261 0.377020 1.998949 35 1 0 -0.101529 -2.047650 -1.677055 36 1 0 -1.756194 -2.607067 -1.386128 37 1 0 -0.393824 -3.444344 -0.632707 38 1 0 -1.026851 1.259203 -1.300690 39 1 0 -2.679463 0.074653 -2.539643 40 1 0 -5.971753 -1.258831 0.891606 41 1 0 -5.066908 -0.258252 -3.176691 42 1 0 -3.653779 1.967940 2.354800 43 1 0 3.073765 -1.158460 3.221044 44 1 0 -3.098792 4.356366 -1.001116 45 1 0 5.085996 -0.768539 2.306833 46 1 0 3.137359 -0.300006 -1.477273 47 1 0 7.227821 -0.154582 1.292062 48 1 0 5.298345 0.314855 -2.512178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941217 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075656 4.858870 7 N 5.852266 4.488356 6.283966 2.841158 1.350206 8 N 7.008607 4.511488 5.880366 4.799392 2.183562 9 N 9.328481 12.824441 15.686448 9.475166 11.222685 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140885 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310579 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583627 21 C 5.785900 3.399346 5.780871 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029161 5.791537 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110364 6.666146 25 C 6.972023 4.996954 6.157706 4.057076 2.083995 26 C 4.692373 8.702035 12.365271 6.453768 7.744218 27 C 4.963142 8.060647 11.000233 4.866809 6.836176 28 C 6.063411 9.975126 13.459813 7.382112 8.796687 29 C 6.277318 9.418894 12.211800 6.037365 8.005853 30 C 6.748412 10.301501 13.394090 7.206638 8.917410 31 C 8.171193 11.689847 14.646603 8.435504 10.172367 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184698 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974420 6.910274 2.510474 5.181424 36 H 4.820696 3.960180 5.425541 3.092617 5.111943 37 H 3.909468 4.667607 7.042274 3.831247 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938968 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408159 42 H 5.648172 2.990830 5.848366 4.863904 2.123796 43 H 2.442502 6.799930 11.062958 6.058419 6.586837 44 H 7.925248 5.990232 6.566739 4.655621 3.121582 45 H 4.421345 8.664792 12.603423 6.928514 7.922061 46 H 4.892423 7.452341 10.082105 3.978345 6.234534 47 H 6.760322 10.823915 14.448650 8.405939 9.670293 48 H 7.097916 9.901296 12.328190 6.218960 8.363621 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589601 10.927267 13.014614 0.000000 10 C 3.206181 2.955332 4.401940 10.344244 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578348 2.420361 3.594055 10.432450 1.543457 13 C 4.636145 3.281026 4.147213 11.760406 1.526419 14 C 2.980719 5.377093 6.881299 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074051 4.245546 12.877109 2.557947 17 C 5.434149 3.598443 4.517660 12.113642 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826866 4.960198 4.705574 14.159946 3.846170 20 C 6.768940 4.565542 4.953556 13.457541 3.829731 21 C 6.083411 2.197314 1.321092 12.484065 3.520770 22 C 2.309352 6.452589 7.902833 7.752256 4.739256 23 C 7.345175 5.140466 5.021250 14.397394 4.310279 24 C 2.448508 6.838681 8.751093 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077617 4.057655 26 C 3.734552 7.966553 9.785664 4.820137 6.773427 27 C 2.820569 6.749419 8.844499 4.820504 5.594706 28 C 4.865310 8.866010 10.773639 3.501919 7.877853 29 C 4.202024 7.785983 9.923291 3.501742 6.886291 30 C 5.056063 8.788657 10.840611 2.586256 7.930881 31 C 6.448529 9.942100 12.019660 1.159566 9.250667 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018093 2.715259 4.196050 9.465000 2.150613 34 H 3.977922 3.295398 3.911182 11.034239 2.194112 35 H 2.727930 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452003 6.765714 10.959804 2.750794 37 H 3.219158 6.383884 7.831069 10.051005 3.485419 38 H 3.790172 2.022802 4.123733 9.716933 1.926986 39 H 5.191713 3.547279 4.890945 11.394993 2.708223 40 H 7.568752 5.763575 5.187658 15.010988 4.704393 41 H 7.498582 5.172761 5.592538 13.845925 4.699424 42 H 6.386911 3.221634 2.148621 13.041233 3.915789 43 H 3.348711 7.281876 8.626985 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325488 4.891234 45 H 4.094917 8.304015 9.957247 5.620078 7.044826 46 H 2.438958 6.065970 8.218836 5.636973 4.839066 47 H 5.828520 9.780631 11.619439 3.483780 8.844225 48 H 4.828578 7.985700 10.188140 3.483552 7.229990 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901946 4.473702 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544369 6.993956 5.289875 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641933 8.275847 6.581941 4.716048 27 C 5.193732 5.855727 7.017952 5.293068 4.109124 28 C 7.334761 7.787345 9.377853 7.640411 5.960100 29 C 6.552105 7.126246 8.283893 6.557434 5.490832 30 C 7.512357 8.003363 9.385774 7.633686 6.287965 31 C 8.884059 9.332890 10.683609 8.931556 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323698 6.974764 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773581 8.533621 6.910609 4.843365 46 H 4.539868 5.300254 6.186445 4.506432 3.702116 47 H 8.272125 8.666224 10.353246 8.623476 6.853537 48 H 7.012096 7.590843 8.540845 6.864712 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182199 6.836696 4.138300 4.804048 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715274 1.466499 9.231356 9.083567 25 C 4.525767 4.135537 7.347485 5.119590 4.766150 26 C 9.090106 9.062555 2.502867 10.451028 10.430056 27 C 8.091980 7.500410 2.474437 9.379322 8.864630 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407846 8.663115 3.750576 10.676635 10.014328 30 C 10.429531 9.877756 4.258802 11.740451 11.245533 31 C 11.772413 11.092396 5.685472 13.067282 12.448000 32 H 2.762491 3.830867 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572970 4.940526 36 H 3.381212 2.936678 5.318397 4.156160 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842457 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695448 7.065953 4.017540 5.210529 43 H 7.544094 8.250253 2.210294 8.889741 9.512437 44 H 5.393297 4.648488 8.085405 5.858485 5.160682 45 H 9.206254 9.448582 2.733140 10.574171 10.794229 46 H 7.338479 6.552895 2.660272 8.577185 7.901436 47 H 11.206776 11.074436 4.640910 12.568382 12.452182 48 H 9.750480 8.750917 4.615154 10.960840 10.063865 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761441 8.801052 0.000000 24 C 7.896508 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202265 8.122707 0.000000 26 C 8.912055 3.017855 11.033333 1.399103 9.211212 27 C 8.141759 3.764941 9.692268 1.398724 8.032238 28 C 9.995426 4.397586 12.129768 2.417553 10.092153 29 C 9.312768 4.943827 10.918460 2.418304 9.024372 30 C 10.181287 5.202190 12.082166 2.792497 10.010670 31 C 11.436575 6.605410 13.347089 4.219186 11.124014 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662177 3.880042 34 H 2.642331 4.406376 5.187465 5.937629 4.126722 35 H 6.316112 4.846486 5.701579 4.826160 6.494174 36 H 5.972456 5.788611 4.296659 6.344202 6.424801 37 H 6.863818 4.692739 5.909573 5.329491 7.510079 38 H 3.744416 5.590446 5.040293 5.599655 3.221452 39 H 4.668038 7.182964 3.362981 7.318974 4.213241 40 H 4.590018 8.502953 2.156413 9.959693 5.817717 41 H 5.635122 9.354001 2.137026 9.740809 5.273944 42 H 1.077115 6.822413 4.895918 8.238589 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441065 44 H 3.128030 8.504427 5.727308 8.732713 1.077061 45 H 9.000445 2.719285 11.276692 2.156617 9.517822 46 H 7.565568 4.027280 8.792242 2.139469 7.354110 47 H 10.826327 5.055451 13.115517 3.397027 10.980772 48 H 9.686648 5.882197 11.069705 3.398080 9.185914 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702905 5.016321 6.812740 6.247526 7.052028 34 H 6.926232 6.456387 8.163933 7.768390 8.540117 35 H 6.178329 4.575633 7.103822 5.757332 6.927432 36 H 7.654051 6.268882 8.694928 7.498401 8.630632 37 H 6.517162 5.458851 7.590529 6.699486 7.673555 38 H 6.893255 5.305101 7.759366 6.383478 7.540662 39 H 8.694852 6.926529 9.576438 7.997210 9.270030 40 H 11.122623 10.213096 12.353225 11.537704 12.547848 41 H 11.112818 9.388826 12.037330 10.458803 11.743694 42 H 9.189171 8.637840 10.351415 9.863929 10.662920 43 H 2.908255 4.307752 4.241243 5.305486 5.281393 44 H 9.824022 8.502805 10.603635 9.387277 10.406480 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370300 3.318742 0.000000 34 H 9.910114 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970879 2.478177 4.894820 4.821650 1.768291 38 H 8.713532 4.021779 2.544966 3.482256 3.454438 39 H 10.416540 4.278552 4.487976 4.651808 3.448763 40 H 13.901118 4.516159 6.118425 4.701613 6.455989 41 H 12.881673 5.766112 6.551621 6.204151 5.486879 42 H 11.964184 4.685927 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596280 5.166266 5.904619 44 H 11.432575 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858911 6.894075 6.664676 46 H 4.584586 5.546182 4.578742 5.999455 3.685724 47 H 2.667728 8.937564 7.673783 8.976761 8.131342 48 H 2.667347 8.015277 6.767135 8.330944 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609109 2.381027 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436651 6.201674 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337547 4.233909 43 H 6.830300 5.665760 6.565533 8.234422 9.341185 44 H 7.102127 8.264602 3.738329 4.569023 6.585342 45 H 7.989601 6.769731 7.381928 9.192478 11.158721 46 H 5.410887 4.803062 4.450051 5.924897 9.460806 47 H 9.690197 8.521545 8.767026 10.624913 13.251735 48 H 7.718299 7.075646 6.509040 7.981470 11.877598 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392879 7.468909 0.000000 44 H 5.468208 4.156292 9.291953 0.000000 45 H 11.550363 9.158290 2.244303 10.207739 0.000000 46 H 8.378529 8.120832 4.776523 7.797313 4.282076 47 H 13.082081 11.137492 4.688808 11.499837 2.448288 48 H 10.402332 10.322823 6.323705 9.440817 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009278273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611116788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2496 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 1 cycles NFock= 1 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 0.000000667 -0.000003307 -0.000002045 2 9 0.000000416 -0.000003327 -0.000000814 3 9 0.000000106 0.000000046 -0.000000498 4 8 -0.000000239 0.000001361 0.000000627 5 7 -0.000000496 -0.000001741 0.000002924 6 7 0.000000297 0.000000222 -0.000001383 7 7 -0.000000919 -0.000000289 0.000003921 8 7 -0.000000913 -0.000002067 0.000005093 9 7 -0.000000439 0.000004928 0.000000398 10 6 0.000000022 -0.000000285 0.000000027 11 6 0.000000427 -0.000000595 -0.000001849 12 6 -0.000000175 -0.000001823 0.000001340 13 6 0.000000054 -0.000000226 -0.000000147 14 6 0.000000599 0.000001005 -0.000003087 15 6 0.000000437 -0.000001087 -0.000001717 16 6 0.000000219 -0.000001734 -0.000000541 17 6 -0.000000129 0.000001366 0.000000134 18 6 0.000000339 -0.000000642 -0.000001333 19 6 0.000000252 -0.000001661 -0.000000675 20 6 -0.000000111 0.000001491 0.000000028 21 6 -0.000000570 -0.000002854 0.000003682 22 6 0.000000543 -0.000002533 -0.000001666 23 6 0.000000094 -0.000000054 -0.000000424 24 6 0.000000196 0.000000474 -0.000000978 25 6 -0.000001078 -0.000000560 0.000005167 26 6 0.000000219 -0.000000206 -0.000001038 27 6 -0.000000034 0.000002292 -0.000000578 28 6 0.000000069 0.000000931 -0.000000638 29 6 -0.000000201 0.000003452 -0.000000250 30 6 -0.000000146 0.000002745 -0.000000269 31 6 -0.000000204 0.000003836 0.000000042 32 1 0.000000633 -0.000001807 -0.000002373 33 1 -0.000000245 -0.000001640 0.000001644 34 1 0.000000039 -0.000003159 0.000000798 35 1 0.000000420 0.000002195 -0.000002589 36 1 0.000000601 0.000001340 -0.000003185 37 1 0.000000902 0.000000724 -0.000004419 38 1 -0.000000507 0.000001428 0.000001896 39 1 -0.000000279 0.000002582 0.000000468 40 1 0.000000412 -0.000002899 -0.000001004 41 1 -0.000000237 0.000002757 0.000000245 42 1 -0.000000390 -0.000004189 0.000003108 43 1 0.000000591 -0.000003418 -0.000001696 44 1 -0.000001375 0.000000430 0.000006209 45 1 0.000000402 -0.000001605 -0.000001353 46 1 -0.000000067 0.000002848 -0.000000556 47 1 0.000000135 0.000000384 -0.000000717 48 1 -0.000000338 0.000004873 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 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 0.000000314 RMS 0.000000088 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 Trust test= 0.00D+00 RLast= 6.46D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00096 0.00219 0.00306 0.00491 0.00641 Eigenvalues --- 0.00829 0.00998 0.01285 0.01460 0.01613 Eigenvalues --- 0.01699 0.01871 0.01996 0.02123 0.02140 Eigenvalues --- 0.02181 0.02192 0.02205 0.02229 0.02234 Eigenvalues --- 0.02243 0.02254 0.02262 0.02280 0.02286 Eigenvalues --- 0.02308 0.02316 0.02322 0.02339 0.02511 Eigenvalues --- 0.02544 0.02744 0.02826 0.03280 0.04038 Eigenvalues --- 0.04895 0.05133 0.05197 0.05371 0.05577 Eigenvalues --- 0.05672 0.05745 0.06016 0.06428 0.06574 Eigenvalues --- 0.07518 0.08251 0.08601 0.09374 0.12408 Eigenvalues --- 0.14765 0.15157 0.15566 0.15924 0.15988 Eigenvalues --- 0.15991 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16027 0.16063 0.16084 0.16451 0.17234 Eigenvalues --- 0.18105 0.19885 0.20591 0.21839 0.22157 Eigenvalues --- 0.22642 0.22837 0.23055 0.23960 0.24031 Eigenvalues --- 0.24313 0.24567 0.24761 0.24995 0.25081 Eigenvalues --- 0.25298 0.25885 0.26851 0.27065 0.27863 Eigenvalues --- 0.28633 0.29432 0.29883 0.30499 0.32120 Eigenvalues --- 0.33198 0.33332 0.34284 0.34663 0.34976 Eigenvalues --- 0.35015 0.35060 0.35370 0.35435 0.35808 Eigenvalues --- 0.35934 0.35953 0.35983 0.36029 0.36067 Eigenvalues --- 0.36157 0.36348 0.36491 0.36548 0.36828 Eigenvalues --- 0.37633 0.41323 0.42227 0.42640 0.43027 Eigenvalues --- 0.43772 0.45062 0.45573 0.46381 0.46928 Eigenvalues --- 0.47160 0.47459 0.47945 0.48227 0.48404 Eigenvalues --- 0.48693 0.49741 0.50121 0.51887 0.52735 Eigenvalues --- 0.53615 0.53818 0.56063 0.57387 0.61700 Eigenvalues --- 0.65824 0.66567 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.10970097D-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= 9.60593830D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00360 D86 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D89 -3.07018 -0.00000 0.00000 -0.00004 -0.00004 -3.07022 D90 0.07112 -0.00000 0.00000 -0.00004 -0.00004 0.07108 D91 0.07340 -0.00000 0.00000 -0.00004 -0.00004 0.07336 D92 -3.06849 0.00000 0.00000 -0.00003 -0.00003 -3.06853 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00257 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00001 0.00001 -3.13959 D102 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.641038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746727 -1.564503 2.599719 2 9 0 -3.557525 -0.955256 1.729953 3 9 0 -6.923283 -0.957120 -1.512610 4 8 0 -0.782808 0.323029 -1.210294 5 7 0 -2.190470 1.985931 0.815555 6 7 0 1.565192 -1.041344 0.233659 7 7 0 -1.982643 2.729241 -0.292305 8 7 0 -3.806278 3.454634 0.811033 9 7 0 8.667046 0.761083 -1.745482 10 6 0 -1.503984 -0.181576 -0.113336 11 6 0 -0.863024 -1.542991 0.272723 12 6 0 -1.380915 0.813986 1.059681 13 6 0 -2.968607 -0.394077 -0.487069 14 6 0 -0.774545 -2.470728 -0.935665 15 6 0 0.493442 -1.360988 0.887002 16 6 0 -3.929605 -0.773123 0.443008 17 6 0 -3.407235 -0.213291 -1.795946 18 6 0 2.658356 -0.932605 1.061913 19 6 0 -5.260552 -0.969039 0.133886 20 6 0 -4.733984 -0.399377 -2.159431 21 6 0 -3.286257 2.421615 1.449574 22 6 0 2.399034 -1.179827 2.382760 23 6 0 -5.637162 -0.774459 -1.182834 24 6 0 3.955762 -0.572931 0.480545 25 6 0 -2.976678 3.597026 -0.247124 26 6 0 5.120927 -0.528538 1.253791 27 6 0 4.037054 -0.265620 -0.881577 28 6 0 6.332997 -0.185113 0.687698 29 6 0 5.244426 0.078426 -1.459371 30 6 0 6.401105 0.120859 -0.675742 31 6 0 7.651125 0.474223 -1.265680 32 1 0 -1.516344 -1.984682 1.025777 33 1 0 -0.338585 1.115765 1.145186 34 1 0 -1.705194 0.377017 1.998921 35 1 0 -0.101546 -2.047717 -1.677074 36 1 0 -1.756225 -2.607097 -1.386157 37 1 0 -0.393878 -3.444403 -0.632726 38 1 0 -1.026830 1.259143 -1.300742 39 1 0 -2.679498 0.074599 -2.539654 40 1 0 -5.971752 -1.258738 0.891687 41 1 0 -5.066964 -0.258257 -3.176647 42 1 0 -3.653680 1.967978 2.354775 43 1 0 3.073746 -1.158590 3.221030 44 1 0 -3.098686 4.356358 -1.001173 45 1 0 5.085959 -0.768516 2.306853 46 1 0 3.137345 -0.300025 -1.477270 47 1 0 7.227773 -0.154480 1.292109 48 1 0 5.298321 0.314918 -2.512147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724060 4.673601 0.000000 4 O 4.518679 4.240061 6.279778 0.000000 5 N 4.941250 3.369798 6.039985 2.975033 0.000000 6 N 2.557699 5.337465 8.666646 3.075649 4.858806 7 N 5.852308 4.488352 6.283974 2.841155 1.350206 8 N 7.008637 4.511477 5.880359 4.799384 2.183562 9 N 9.328482 12.824375 15.686453 9.475128 11.222514 10 C 3.786669 2.865890 5.650508 1.406427 2.456051 11 C 2.829607 3.119181 6.344872 2.384912 3.809208 12 C 3.543415 2.883941 6.361709 2.398241 1.445141 13 C 4.970098 2.361553 4.124102 2.411434 2.822545 14 C 3.954044 4.140912 6.358526 2.807235 4.993338 15 C 1.743265 4.157586 7.805707 2.977143 4.290729 16 C 5.210161 1.351978 3.580559 3.719851 3.282646 17 C 6.197019 3.606253 3.605018 2.741941 3.624504 18 C 2.533469 6.251717 9.921521 4.310586 5.664773 19 C 6.520914 2.334079 2.340035 4.850407 4.315313 20 C 7.351546 4.101264 2.349997 4.127290 4.583634 21 C 5.785925 3.399332 5.780860 4.212626 1.338862 22 C 1.710311 5.996431 10.105894 5.029189 5.791520 23 C 7.462301 3.583561 1.340233 4.976946 4.846958 24 C 3.971400 7.626052 11.066792 5.110355 6.666046 25 C 6.972062 4.996948 6.157710 4.057070 2.083996 26 C 4.692373 8.701973 12.365260 6.453756 7.744103 27 C 4.963142 8.060603 11.000244 4.866790 6.836066 28 C 6.063411 9.975061 13.459804 7.382091 8.796549 29 C 6.277318 9.418844 12.211812 6.037336 8.005720 30 C 6.748413 10.301441 13.394092 7.206610 8.917265 31 C 8.171194 11.689784 14.646606 8.435470 10.172206 32 H 2.788429 2.392071 6.060881 3.296000 4.032915 33 H 3.236882 3.872035 7.397228 2.524688 2.072516 34 H 3.184709 2.297482 6.429559 3.339576 2.055347 35 H 4.386802 4.974445 6.910322 2.510466 5.181421 36 H 4.820683 3.960227 5.425578 3.092588 5.111947 37 H 3.909438 4.667630 7.042294 3.831240 5.900321 38 H 5.131479 4.526930 6.302767 0.971616 2.522101 39 H 6.390527 4.478960 4.486533 2.329452 3.892270 40 H 6.938936 2.573575 2.603273 5.817684 4.983148 41 H 8.298897 5.180632 2.589083 4.749571 5.408168 42 H 5.648186 2.990810 5.848348 4.863896 2.123795 43 H 2.442500 6.799883 11.062935 6.058452 6.586827 44 H 7.925290 5.990227 6.566747 4.655617 3.121583 45 H 4.421346 8.664728 12.603403 6.928509 7.921955 46 H 4.892423 7.452308 10.082126 3.978326 6.234441 47 H 6.760323 10.823844 14.448635 8.405917 9.670148 48 H 7.097916 9.901251 12.328210 6.218924 8.363485 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028504 2.251488 0.000000 9 N 7.589603 10.927087 13.014407 0.000000 10 C 3.206158 2.955334 4.401936 10.344194 0.000000 11 C 2.479800 4.452501 5.824842 10.010201 1.553487 12 C 3.578283 2.420361 3.594055 10.432318 1.543457 13 C 4.636134 3.281032 4.147208 11.760375 1.526418 14 C 2.980743 5.377089 6.881299 10.012195 2.539395 15 C 1.295252 4.924605 6.456283 8.845392 2.526144 16 C 5.505322 4.074053 4.245537 12.877069 2.557946 17 C 5.434151 3.598457 4.517659 12.113637 2.540579 18 C 1.375804 6.064807 7.816796 6.845028 4.389798 19 C 6.826856 4.960202 4.705564 14.159920 3.846169 20 C 6.768945 4.565554 4.953554 13.457549 3.829731 21 C 6.083345 2.197314 1.321092 12.483878 3.520765 22 C 2.309352 6.452587 7.902813 7.752257 4.739257 23 C 7.345174 5.140474 5.021243 14.397390 4.310278 24 C 2.448508 6.838588 8.750987 5.378753 5.505877 25 C 6.509548 1.320302 1.352112 12.077415 4.057654 26 C 3.734553 7.966444 9.785534 4.820137 6.773394 27 C 2.820568 6.749310 8.844381 4.820505 5.594673 28 C 4.865311 8.865875 10.773480 3.501919 7.877814 29 C 4.202023 7.785845 9.923143 3.501743 6.886251 30 C 5.056063 8.788509 10.840443 2.586256 7.930838 31 C 6.448530 9.941933 12.019470 1.159566 9.250621 32 H 3.318614 4.916894 5.905597 10.905069 2.132821 33 H 3.018007 2.715255 4.196053 9.464837 2.150611 34 H 3.977853 3.295399 3.911184 11.034102 2.194115 35 H 2.727948 5.317465 7.084602 9.207726 2.809732 36 H 4.013377 5.451997 6.765718 10.959851 2.750790 37 H 3.219204 6.383881 7.831068 10.051104 3.485419 38 H 3.790145 2.022798 4.123725 9.716845 1.926987 39 H 5.191722 3.547296 4.890949 11.394999 2.708224 40 H 7.568737 5.763576 5.187645 15.010954 4.704392 41 H 7.498593 5.172776 5.592539 13.845949 4.699423 42 H 6.386845 3.221634 2.148621 13.041051 3.915782 43 H 3.348711 7.281883 8.626972 7.722459 5.747014 44 H 7.239596 2.096558 2.144267 12.325277 4.891234 45 H 4.094921 8.303919 9.957126 5.620078 7.044798 46 H 2.438954 6.065877 8.218740 5.636974 4.839038 47 H 5.828522 9.780489 11.619269 3.483779 8.844184 48 H 4.828576 7.985555 10.187986 3.483553 7.229949 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524405 0.000000 14 C 1.526016 3.890815 3.054117 0.000000 15 C 1.500155 2.876377 3.848217 2.482223 0.000000 16 C 3.166325 3.065131 1.390049 3.838881 4.483979 17 C 3.538432 3.649093 1.392205 3.573117 4.871417 18 C 3.659987 4.400715 5.861064 4.259220 2.213810 19 C 4.436998 4.368966 2.443190 4.850079 5.816292 20 C 4.712489 4.803957 2.431744 4.633061 6.126290 21 C 4.793239 2.523255 3.432143 5.994421 5.376867 22 C 3.901944 4.473683 6.137173 4.769694 2.429278 23 C 5.049919 5.066328 2.783876 5.155916 6.497119 24 C 4.919848 5.544282 6.993937 5.289905 3.574059 25 C 5.581895 3.464031 3.998317 6.491619 6.157100 26 C 6.148111 6.641837 8.275822 6.581976 4.716049 27 C 5.193732 5.855632 7.017937 5.293101 4.109123 28 C 7.334764 7.787234 9.377824 7.640452 5.960101 29 C 6.552106 7.126136 8.283873 6.557474 5.490831 30 C 7.512359 8.003246 9.385747 7.633730 6.287966 31 C 8.884062 9.332764 10.683580 8.931605 7.696393 32 H 1.090417 2.802148 2.632071 2.152618 2.108908 33 H 2.846965 1.088500 3.443965 4.169285 2.625497 34 H 2.715776 1.085481 2.893258 4.193752 3.015133 35 H 2.153208 4.161245 3.517198 1.086993 2.720311 36 H 2.163795 4.222178 2.678747 1.088685 3.432352 37 H 2.157615 4.687469 3.994363 1.088450 2.727183 38 H 3.217853 2.427991 2.676882 3.756177 3.736648 39 H 3.718284 3.897208 2.125170 3.560943 4.885737 40 H 5.153933 5.039861 3.415770 5.640842 6.466005 41 H 5.587648 5.716917 3.413998 5.323710 6.974767 42 H 4.944655 2.859096 3.758285 6.230452 5.516793 43 H 4.933400 5.329774 7.130534 5.814565 3.485200 44 H 6.436095 4.443676 4.779943 7.212145 7.011180 45 H 6.334659 6.773493 8.533595 6.910642 4.843368 46 H 4.539867 5.300171 6.186437 4.506459 3.702114 47 H 8.272128 8.666109 10.353214 8.623519 6.853538 48 H 7.012096 7.590732 8.540827 6.864752 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618890 6.743602 0.000000 19 C 1.380347 2.780322 7.973184 0.000000 20 C 2.749436 1.388169 8.081341 2.420969 0.000000 21 C 3.410781 4.182196 6.836629 4.138286 4.804042 22 C 6.631721 7.218624 1.368577 7.985682 8.492382 23 C 2.357778 2.379788 8.595320 1.383274 1.382085 24 C 7.887998 7.715276 1.466499 9.231334 9.083572 25 C 4.525766 4.135546 7.347431 5.119590 4.766159 26 C 9.090067 9.062550 2.502867 10.450996 10.430054 27 C 8.091956 7.500417 2.474436 9.379310 8.864644 28 C 10.282346 10.051935 3.768524 11.633213 11.429354 29 C 9.407818 8.663119 3.750576 10.676620 10.014342 30 C 10.429495 9.877755 4.258803 11.740426 11.245540 31 C 11.772374 11.092393 5.685473 13.067256 12.448007 32 H 2.762485 3.830850 4.305379 3.980715 4.797077 33 H 4.117812 4.453454 3.631034 5.440119 5.704005 34 H 2.948168 4.200764 4.651199 4.234477 5.202715 35 H 4.557783 3.782438 4.045069 5.573013 4.940565 36 H 3.381255 2.936676 5.318411 4.156208 3.786690 37 H 4.560077 4.568751 4.300821 5.513586 5.517203 38 H 3.949288 2.842467 4.895558 4.994733 4.151027 39 H 3.343303 1.079622 6.517547 3.859901 2.142461 40 H 2.146508 3.859155 8.637945 1.078886 3.402924 41 H 3.828913 2.159412 8.837460 3.391506 1.079592 42 H 3.353301 4.695440 7.065881 4.017519 5.210517 43 H 7.544065 8.250258 2.210294 8.889708 9.512434 44 H 5.393298 4.648500 8.085356 5.858488 5.160695 45 H 9.206213 9.448576 2.733141 10.574133 10.794223 46 H 7.338466 6.552908 2.660271 8.577184 7.901458 47 H 11.206729 11.074427 4.640910 12.568343 12.452177 48 H 9.750457 8.750923 4.615153 10.960832 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794392 0.000000 23 C 4.761430 8.801036 0.000000 24 C 7.896402 2.531827 9.738154 0.000000 25 C 2.087155 7.657212 5.202270 8.122609 0.000000 26 C 8.911929 3.017855 11.033318 1.399103 9.211093 27 C 8.141646 3.764942 9.692272 1.398723 8.032124 28 C 9.995276 4.397586 12.129755 2.417553 10.092003 29 C 9.312629 4.943827 10.918464 2.418304 9.024225 30 C 10.181131 5.202191 12.082161 2.792498 10.010507 31 C 11.436401 6.605411 13.347084 4.219187 11.123828 32 H 4.767352 4.221301 4.829466 5.677523 5.908326 33 H 3.238312 3.780991 6.088312 4.662066 3.880041 34 H 2.642333 4.406334 5.187470 5.937532 4.126723 35 H 6.316110 4.846482 5.701624 4.826185 6.494172 36 H 5.972462 5.788610 4.296693 6.344226 6.424798 37 H 6.863818 4.692741 5.909589 5.329549 7.510078 38 H 3.744408 5.590466 5.040298 5.599616 3.221446 39 H 4.668039 7.182982 3.362981 7.318987 4.213253 40 H 4.590002 8.502916 2.156413 9.959664 5.817714 41 H 5.635118 9.354006 2.137026 9.740825 5.273956 42 H 1.077115 6.822376 4.895901 8.238481 3.143566 43 H 7.510364 1.076282 9.768393 2.937891 8.441067 44 H 3.128030 8.504427 5.727316 8.732618 1.077061 45 H 9.000326 2.719284 11.276670 2.156618 9.517714 46 H 7.565475 4.027281 8.792256 2.139469 7.354016 47 H 10.826167 5.055450 13.115497 3.397027 10.980613 48 H 9.686506 5.882197 11.069716 3.398080 9.185759 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708796 3.708963 2.447012 2.446706 1.426690 32 H 6.798949 6.118285 8.060081 7.492689 8.367464 33 H 5.702789 5.016195 6.812605 6.247384 7.051882 34 H 6.926122 6.456289 8.163811 7.768279 8.539994 35 H 6.178357 4.575663 7.103857 5.757368 6.927470 36 H 7.654080 6.268908 8.694964 7.498434 8.630670 37 H 6.517230 5.458915 7.590609 6.699563 7.673639 38 H 6.893211 5.305047 7.759306 6.383409 7.540592 39 H 8.694862 6.926546 9.576446 7.997224 9.270040 40 H 11.122582 10.213078 12.353184 11.537683 12.547817 41 H 11.112828 9.388853 12.037343 10.458832 11.743716 42 H 9.189042 8.637728 10.351265 9.863793 10.662766 43 H 2.908254 4.307754 4.241243 5.305489 5.281395 44 H 9.823905 8.502693 10.603485 9.387128 10.406314 45 H 1.080626 3.393994 2.125353 3.863530 3.378827 46 H 3.383121 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764193 0.000000 33 H 8.370144 3.318757 0.000000 34 H 9.909983 2.561307 1.772634 0.000000 35 H 8.162924 3.051399 4.246052 4.686572 0.000000 36 H 9.899863 2.502472 4.719862 4.512902 1.770736 37 H 8.970972 2.478174 4.894809 4.821656 1.768292 38 H 8.713450 4.021780 2.544956 3.482255 3.454432 39 H 10.416548 4.278535 4.487977 4.651815 3.448783 40 H 13.901085 4.516153 6.118423 4.701615 6.456032 41 H 12.881697 5.766092 6.551621 6.204158 5.486918 42 H 11.964013 4.685933 3.630321 2.540549 6.708150 43 H 6.614305 5.154657 4.596284 5.166227 5.904612 44 H 11.432382 6.842596 4.767227 5.174702 7.102948 45 H 4.570281 6.834517 5.858811 6.893970 6.664701 46 H 4.584587 5.546182 4.578627 5.999372 3.685751 47 H 2.667729 8.937570 7.673649 8.976634 8.131378 48 H 2.667348 8.015281 6.766990 8.330835 5.952978 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935368 4.792726 0.000000 39 H 3.061777 4.609100 2.381042 0.000000 40 H 4.977681 6.181718 5.966467 4.938707 0.000000 41 H 4.436653 6.201677 4.705763 2.493301 4.286134 42 H 6.206949 6.988944 4.556929 5.337542 4.233885 43 H 6.830297 5.665756 6.565560 8.234443 9.341141 44 H 7.102121 8.264600 3.738325 4.569038 6.585342 45 H 7.989630 6.769795 7.381892 9.192486 11.158674 46 H 5.410907 4.803115 4.450002 5.924919 9.460800 47 H 9.690235 8.521628 8.766964 10.624918 13.251686 48 H 7.718332 7.075723 6.508963 7.981485 11.877585 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392884 7.468875 0.000000 44 H 5.468225 4.156292 9.291963 0.000000 45 H 11.550368 9.158166 2.244299 10.207634 0.000000 46 H 8.378563 8.120741 4.776526 7.797221 4.282076 47 H 13.082091 11.137330 4.688807 11.499676 2.448287 48 H 10.402366 10.322687 6.323707 9.440657 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473649 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900762 0.0620328 0.0603205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4038996289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3640834562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 0.000002 0.000005 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 771. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000561 -0.000003439 -0.000002018 2 9 0.000000398 -0.000003367 -0.000000956 3 9 0.000000266 -0.000000001 -0.000000467 4 8 -0.000000020 0.000001286 0.000000481 5 7 -0.000000876 -0.000002070 0.000002303 6 7 0.000000343 -0.000000048 -0.000001382 7 7 -0.000000398 0.000000102 0.000004144 8 7 -0.000001203 -0.000002318 0.000005120 9 7 -0.000000311 0.000004729 0.000000279 10 6 0.000000251 -0.000000045 -0.000000011 11 6 0.000000444 -0.000000752 -0.000001644 12 6 -0.000000105 -0.000001549 0.000001479 13 6 -0.000000087 -0.000000244 -0.000000212 14 6 0.000000584 0.000000837 -0.000003298 15 6 0.000000386 -0.000000577 -0.000001695 16 6 0.000000061 -0.000001856 -0.000000317 17 6 -0.000000185 0.000001432 0.000000056 18 6 0.000000084 -0.000000870 -0.000001344 19 6 0.000000573 -0.000001686 -0.000000506 20 6 -0.000000084 0.000001480 0.000000049 21 6 -0.000000261 -0.000002510 0.000004015 22 6 0.000000623 -0.000002166 -0.000001548 23 6 -0.000000155 -0.000000015 -0.000000704 24 6 0.000000406 0.000000525 -0.000000806 25 6 -0.000001200 -0.000000848 0.000005355 26 6 0.000000362 -0.000000176 -0.000000937 27 6 0.000000001 0.000002480 -0.000001100 28 6 0.000000044 0.000000809 -0.000000319 29 6 -0.000000362 0.000003444 -0.000000193 30 6 -0.000000089 0.000002778 -0.000000544 31 6 -0.000000498 0.000003916 0.000000265 32 1 0.000000613 -0.000001808 -0.000002425 33 1 -0.000000281 -0.000001599 0.000001837 34 1 -0.000000042 -0.000003231 0.000000601 35 1 0.000000402 0.000002201 -0.000002614 36 1 0.000000665 0.000001361 -0.000003130 37 1 0.000000863 0.000000757 -0.000004422 38 1 -0.000000712 0.000001386 0.000001964 39 1 -0.000000259 0.000002652 0.000000547 40 1 0.000000373 -0.000002943 -0.000001002 41 1 -0.000000274 0.000002766 0.000000190 42 1 -0.000000440 -0.000004181 0.000003010 43 1 0.000000657 -0.000003437 -0.000001710 44 1 -0.000001331 0.000000392 0.000006179 45 1 0.000000408 -0.000001635 -0.000001378 46 1 0.000000006 0.000002864 -0.000000492 47 1 0.000000154 0.000000323 -0.000000701 48 1 -0.000000356 0.000004852 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000115 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 21 84 DE= 2.05D-11 DEPred=-5.64D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00088 0.00253 0.00313 0.00372 0.00630 Eigenvalues --- 0.00820 0.00999 0.01315 0.01478 0.01612 Eigenvalues --- 0.01703 0.01872 0.01996 0.02124 0.02138 Eigenvalues --- 0.02181 0.02193 0.02211 0.02230 0.02236 Eigenvalues --- 0.02245 0.02256 0.02266 0.02279 0.02287 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02522 Eigenvalues --- 0.02551 0.02796 0.02824 0.03267 0.04073 Eigenvalues --- 0.04943 0.05123 0.05240 0.05456 0.05614 Eigenvalues --- 0.05675 0.05749 0.05999 0.06546 0.06752 Eigenvalues --- 0.07571 0.08249 0.08558 0.09378 0.12379 Eigenvalues --- 0.14923 0.15161 0.15509 0.15886 0.15988 Eigenvalues --- 0.15995 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16021 0.16063 0.16092 0.16430 0.17246 Eigenvalues --- 0.18082 0.19850 0.20702 0.21731 0.22149 Eigenvalues --- 0.22697 0.22859 0.23120 0.23988 0.24167 Eigenvalues --- 0.24297 0.24547 0.24765 0.24988 0.25085 Eigenvalues --- 0.25244 0.25886 0.26811 0.27124 0.28078 Eigenvalues --- 0.28595 0.29414 0.29885 0.30449 0.32263 Eigenvalues --- 0.33228 0.33406 0.34261 0.34665 0.34975 Eigenvalues --- 0.35018 0.35070 0.35371 0.35453 0.35808 Eigenvalues --- 0.35935 0.35952 0.35983 0.36027 0.36068 Eigenvalues --- 0.36156 0.36324 0.36489 0.36548 0.36766 Eigenvalues --- 0.37466 0.41403 0.42263 0.42623 0.43032 Eigenvalues --- 0.43772 0.45283 0.45484 0.46334 0.46980 Eigenvalues --- 0.47234 0.47453 0.48084 0.48216 0.48407 Eigenvalues --- 0.48698 0.49808 0.50145 0.51698 0.52816 Eigenvalues --- 0.53567 0.53782 0.56125 0.57448 0.61892 Eigenvalues --- 0.65845 0.67122 1.28440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.51759680D-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: 0.56735 0.43265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 -0.00000 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0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 -0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13392 0.00000 0.00000 -0.00000 0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14077 -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 0.000185 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.495902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746734 -1.564439 2.599732 2 9 0 -3.557537 -0.955281 1.729939 3 9 0 -6.923264 -0.957158 -1.512656 4 8 0 -0.782807 0.323064 -1.210273 5 7 0 -2.190513 1.985934 0.815576 6 7 0 1.565202 -1.041327 0.233662 7 7 0 -1.982695 2.729249 -0.292283 8 7 0 -3.806329 3.454628 0.811067 9 7 0 8.667074 0.760985 -1.745515 10 6 0 -1.503988 -0.181556 -0.113325 11 6 0 -0.863015 -1.542966 0.272732 12 6 0 -1.380944 0.813999 1.059701 13 6 0 -2.968605 -0.394073 -0.487073 14 6 0 -0.774528 -2.470701 -0.935658 15 6 0 0.493450 -1.360953 0.887011 16 6 0 -3.929608 -0.773140 0.442992 17 6 0 -3.407223 -0.213280 -1.795952 18 6 0 2.658366 -0.932579 1.061915 19 6 0 -5.260548 -0.969070 0.133855 20 6 0 -4.733966 -0.399380 -2.159452 21 6 0 -3.286298 2.421611 1.449604 22 6 0 2.399042 -1.179773 2.382767 23 6 0 -5.637149 -0.774483 -1.182867 24 6 0 3.955776 -0.572928 0.480540 25 6 0 -2.976737 3.597027 -0.247094 26 6 0 5.120943 -0.528546 1.253783 27 6 0 4.037069 -0.265631 -0.881586 28 6 0 6.333017 -0.185145 0.687684 29 6 0 5.244444 0.078391 -1.459386 30 6 0 6.401125 0.120813 -0.675760 31 6 0 7.651150 0.474149 -1.265705 32 1 0 -1.516332 -1.984665 1.025785 33 1 0 -0.338620 1.115791 1.145223 34 1 0 -1.705229 0.377016 1.998932 35 1 0 -0.101533 -2.047682 -1.677067 36 1 0 -1.756207 -2.607079 -1.386148 37 1 0 -0.393850 -3.444372 -0.632720 38 1 0 -1.026849 1.259172 -1.300723 39 1 0 -2.679482 0.074625 -2.539651 40 1 0 -5.971752 -1.258785 0.891646 41 1 0 -5.066938 -0.258256 -3.176670 42 1 0 -3.653714 1.967970 2.354806 43 1 0 3.073755 -1.158524 3.221035 44 1 0 -3.098753 4.356359 -1.001141 45 1 0 5.085974 -0.768515 2.306847 46 1 0 3.137358 -0.300028 -1.477276 47 1 0 7.227795 -0.154521 1.292091 48 1 0 5.298341 0.314871 -2.512165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724070 4.673601 0.000000 4 O 4.518661 4.240064 6.279779 0.000000 5 N 4.941233 3.369801 6.039982 2.975035 0.000000 6 N 2.557699 5.337481 8.666647 3.075655 4.858840 7 N 5.852289 4.488348 6.283958 2.841156 1.350206 8 N 7.008619 4.511488 5.880376 4.799396 2.183562 9 N 9.328481 12.824409 15.686455 9.475152 11.222606 10 C 3.786660 2.865892 5.650508 1.406427 2.456051 11 C 2.829608 3.119179 6.344872 2.384912 3.809208 12 C 3.543399 2.883943 6.361708 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822543 14 C 3.954053 4.140900 6.358514 2.807241 4.993338 15 C 1.743265 4.157595 7.805710 2.977137 4.290736 16 C 5.210168 1.351978 3.580559 3.719852 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251738 9.921525 4.310585 5.664806 19 C 6.520924 2.334078 2.340035 4.850408 4.315311 20 C 7.351549 4.101265 2.349997 4.127291 4.583630 21 C 5.785908 3.399347 5.780881 4.212637 1.338862 22 C 1.710311 5.996451 10.105903 5.029176 5.791529 23 C 7.462309 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626078 11.066796 5.110364 6.666100 25 C 6.972043 4.996948 6.157704 4.057077 2.083995 26 C 4.692372 8.702002 12.365267 6.453764 7.744161 27 C 4.963142 8.060628 11.000244 4.866806 6.836131 28 C 6.063410 9.975093 13.459811 7.382105 8.796620 29 C 6.277319 9.418872 12.211811 6.037357 8.005796 30 C 6.748412 10.301472 13.394095 7.206628 8.917343 31 C 8.171193 11.689817 14.646609 8.435492 10.172293 32 H 2.788434 2.392067 6.060889 3.296001 4.032909 33 H 3.236854 3.872036 7.397228 2.524694 2.072516 34 H 3.184703 2.297481 6.429553 3.339576 2.055346 35 H 4.386809 4.974434 6.910303 2.510471 5.181425 36 H 4.820690 3.960205 5.425562 3.092600 5.111944 37 H 3.909454 4.667617 7.042285 3.831244 5.900320 38 H 5.131464 4.526930 6.302757 0.971616 2.522105 39 H 6.390520 4.478960 4.486533 2.329452 3.892266 40 H 6.938951 2.573574 2.603272 5.817686 4.983147 41 H 8.298899 5.180632 2.589084 4.749572 5.408164 42 H 5.648171 2.990837 5.848384 4.863909 2.123795 43 H 2.442501 6.799906 11.062946 6.058437 6.586833 44 H 7.925270 5.990225 6.566734 4.655622 3.121582 45 H 4.421344 8.664756 12.603412 6.928511 7.922004 46 H 4.892424 7.452329 10.082122 3.978345 6.234501 47 H 6.760322 10.823878 14.448644 8.405930 9.670220 48 H 7.097917 9.901278 12.328208 6.218951 8.363566 6 7 8 9 10 6 N 0.000000 7 N 5.203982 0.000000 8 N 7.028538 2.251488 0.000000 9 N 7.589602 10.927192 13.014516 0.000000 10 C 3.206171 2.955330 4.401944 10.344222 0.000000 11 C 2.479799 4.452499 5.824848 10.010200 1.553487 12 C 3.578317 2.420361 3.594056 10.432388 1.543457 13 C 4.636141 3.281022 4.147222 11.760394 1.526419 14 C 2.980730 5.377089 6.881308 10.012168 2.539395 15 C 1.295252 4.924610 6.456291 8.845391 2.526144 16 C 5.505331 4.074043 4.245551 12.877092 2.557947 17 C 5.434152 3.598442 4.517675 12.113645 2.540580 18 C 1.375804 6.064840 7.816828 6.845027 4.389808 19 C 6.826862 4.960190 4.705579 14.159936 3.846170 20 C 6.768944 4.565538 4.953572 13.457551 3.829731 21 C 6.083379 2.197314 1.321093 12.483972 3.520775 22 C 2.309352 6.452594 7.902819 7.752256 4.739257 23 C 7.345177 5.140459 5.021260 14.397397 4.310279 24 C 2.448508 6.838645 8.751042 5.378752 5.505894 25 C 6.509582 1.320303 1.352112 12.077530 4.057656 26 C 3.734553 7.966506 9.785594 4.820137 6.773411 27 C 2.820569 6.749381 8.844450 4.820504 5.594694 28 C 4.865311 8.865952 10.773557 3.501919 7.877835 29 C 4.202024 7.785931 9.923227 3.501742 6.886276 30 C 5.056063 8.788597 10.840531 2.586256 7.930862 31 C 6.448529 9.942031 12.019570 1.159566 9.250647 32 H 3.318613 4.916887 5.905599 10.905065 2.132820 33 H 3.018052 2.715262 4.196049 9.464923 2.150613 34 H 3.977888 3.295398 3.911181 11.034174 2.194113 35 H 2.727937 5.317468 7.084613 9.207701 2.809732 36 H 4.013368 5.451994 6.765726 10.959826 2.750791 37 H 3.219181 6.383880 7.831075 10.051054 3.485419 38 H 3.790166 2.022800 4.123735 9.716902 1.926985 39 H 5.191720 3.547281 4.890962 11.395002 2.708223 40 H 7.568746 5.763566 5.187660 15.010974 4.704393 41 H 7.498590 5.172759 5.592557 13.845944 4.699424 42 H 6.386877 3.221634 2.148621 13.041137 3.915795 43 H 3.348711 7.281886 8.626974 7.722457 5.747013 44 H 7.239629 2.096558 2.144267 12.325401 4.891234 45 H 4.094919 8.303970 9.957176 5.620078 7.044811 46 H 2.438957 6.065943 8.218804 5.636973 4.839059 47 H 5.828521 9.780567 11.619348 3.483780 8.844205 48 H 4.828578 7.985648 10.188079 3.483552 7.229975 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890816 3.054111 0.000000 15 C 1.500155 2.876385 3.848219 2.482223 0.000000 16 C 3.166324 3.065131 1.390050 3.838869 4.483984 17 C 3.538434 3.649091 1.392205 3.573114 4.871416 18 C 3.659987 4.400746 5.861071 4.259210 2.213810 19 C 4.436997 4.368965 2.443190 4.850065 5.816297 20 C 4.712491 4.803956 2.431744 4.633055 6.126291 21 C 4.793246 2.523255 3.432160 5.994429 5.376876 22 C 3.901945 4.473693 6.137177 4.769694 2.429278 23 C 5.049920 5.066327 2.783876 5.155905 6.497121 24 C 4.919848 5.544328 6.993949 5.289890 3.574060 25 C 5.581896 3.464031 3.998316 6.491623 6.157106 26 C 6.148110 6.641884 8.275835 6.581959 4.716049 27 C 5.193733 5.855686 7.017949 5.293082 4.109124 28 C 7.334763 7.787290 9.377840 7.640432 5.960101 29 C 6.552106 7.126198 8.283888 6.557453 5.490832 30 C 7.512359 8.003308 9.385764 7.633707 6.287966 31 C 8.884061 9.332831 10.683598 8.931580 7.696392 32 H 1.090417 2.802142 2.632075 2.152618 2.108909 33 H 2.846967 1.088500 3.443966 4.169294 2.625505 34 H 2.715773 1.085481 2.893253 4.193747 3.015144 35 H 2.153209 4.161251 3.517188 1.086993 2.720312 36 H 2.163795 4.222176 2.678739 1.088685 3.432352 37 H 2.157615 4.687469 3.994359 1.088450 2.727182 38 H 3.217853 2.427996 2.676875 3.756181 3.736649 39 H 3.718286 3.897205 2.125170 3.560945 4.885734 40 H 5.153932 5.039861 3.415770 5.640827 6.466011 41 H 5.587650 5.716916 3.413998 5.323706 6.974766 42 H 4.944664 2.859095 3.758310 6.230463 5.516803 43 H 4.933401 5.329780 7.130538 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334657 6.773534 8.533607 6.910627 4.843366 46 H 4.539869 5.300223 6.186448 4.506442 3.702116 47 H 8.272127 8.666166 10.353231 8.623499 6.853537 48 H 7.012098 7.590797 8.540843 6.864730 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618903 6.743602 0.000000 19 C 1.380347 2.780321 7.973194 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410800 4.182213 6.836660 4.138307 4.804063 22 C 6.631733 7.218623 1.368577 7.985695 8.492383 23 C 2.357778 2.379788 8.595325 1.383275 1.382085 24 C 7.888014 7.715278 1.466499 9.231346 9.083573 25 C 4.525764 4.135543 7.347463 5.119586 4.766155 26 C 9.090086 9.062554 2.502867 10.451012 10.430057 27 C 8.091972 7.500420 2.474437 9.379320 8.864643 28 C 10.282368 10.051941 3.768524 11.633230 11.429357 29 C 9.407836 8.663123 3.750576 10.676632 10.014342 30 C 10.429516 9.877760 4.258803 11.740441 11.245542 31 C 11.772396 11.092400 5.685472 13.067272 12.448009 32 H 2.762488 3.830858 4.305379 3.980720 4.797086 33 H 4.117813 4.453456 3.631072 5.440119 5.704006 34 H 2.948163 4.200759 4.651237 4.234472 5.202710 35 H 4.557769 3.782427 4.045061 5.572995 4.940550 36 H 3.381236 2.936676 5.318403 4.156187 3.786685 37 H 4.560068 4.568751 4.300804 5.513575 5.517200 38 H 3.949284 2.842455 4.895573 4.994726 4.151015 39 H 3.343304 1.079622 6.517542 3.859901 2.142461 40 H 2.146508 3.859155 8.637959 1.078886 3.402924 41 H 3.828914 2.159412 8.837457 3.391507 1.079593 42 H 3.353332 4.695466 7.065911 4.017555 5.210548 43 H 7.544079 8.250256 2.210294 8.889724 9.512437 44 H 5.393293 4.648493 8.085387 5.858479 5.160685 45 H 9.206231 9.448579 2.733141 10.574150 10.794226 46 H 7.338478 6.552909 2.660272 8.577190 7.901454 47 H 11.206752 11.074434 4.640910 12.568362 12.452182 48 H 9.750474 8.750928 4.615154 10.960842 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794399 0.000000 23 C 4.761452 8.801044 0.000000 24 C 7.896453 2.531827 9.738160 0.000000 25 C 2.087154 7.657218 5.202265 8.122666 0.000000 26 C 8.911984 3.017854 11.033326 1.399103 9.211156 27 C 8.141708 3.764942 9.692275 1.398724 8.032196 28 C 9.995345 4.397585 12.129764 2.417553 10.092084 29 C 9.312705 4.943827 10.918468 2.418304 9.024316 30 C 10.181209 5.202190 12.082167 2.792497 10.010600 31 C 11.436488 6.605409 13.347091 4.219186 11.123934 32 H 4.767355 4.221304 4.829474 5.677522 5.908323 33 H 3.238305 3.780995 6.088313 4.662125 3.880043 34 H 2.642330 4.406356 5.187464 5.937583 4.126721 35 H 6.316121 4.846483 5.701606 4.826171 6.494178 36 H 5.972470 5.788611 4.296678 6.344213 6.424801 37 H 6.863825 4.692741 5.909582 5.329521 7.510081 38 H 3.744418 5.590463 5.040288 5.599646 3.221453 39 H 4.668053 7.182974 3.362981 7.318984 4.213251 40 H 4.590022 8.502934 2.156412 9.959680 5.817711 41 H 5.635138 9.354005 2.137026 9.740820 5.273951 42 H 1.077115 6.822384 4.895937 8.238529 3.143566 43 H 7.510367 1.076282 9.768403 2.937890 8.441068 44 H 3.128030 8.504431 5.727305 8.732676 1.077061 45 H 9.000373 2.719283 11.276680 2.156618 9.517767 46 H 7.565533 4.027281 8.792255 2.139469 7.354083 47 H 10.826237 5.055449 13.115509 3.397027 10.980695 48 H 9.686588 5.882197 11.069718 3.398080 9.185858 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118284 8.060078 7.492687 8.367462 33 H 5.702846 5.016267 6.812674 6.247463 7.051959 34 H 6.926176 6.456343 8.163872 7.768340 8.540059 35 H 6.178342 4.575645 7.103839 5.757347 6.927449 36 H 7.654066 6.268892 8.694946 7.498415 8.630650 37 H 6.517199 5.458881 7.590572 6.699523 7.673597 38 H 6.893242 5.305089 7.759346 6.383459 7.540640 39 H 8.694860 6.926544 9.576446 7.997225 9.270041 40 H 11.122602 10.213090 12.353205 11.537698 12.547835 41 H 11.112826 9.388846 12.037341 10.458825 11.743710 42 H 9.189093 8.637786 10.351328 9.863862 10.662837 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.823970 8.502767 10.603570 9.387223 10.406412 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764190 0.000000 33 H 8.370227 3.318749 0.000000 34 H 9.910051 2.561295 1.772633 0.000000 35 H 8.162900 3.051399 4.246068 4.686574 0.000000 36 H 9.899840 2.502471 4.719868 4.512891 1.770736 37 H 8.970926 2.478174 4.894816 4.821651 1.768292 38 H 8.713504 4.021779 2.544969 3.482257 3.454436 39 H 10.416550 4.278542 4.487979 4.651810 3.448777 40 H 13.901104 4.516156 6.118423 4.701611 6.456014 41 H 12.881691 5.766101 6.551623 6.204153 5.486903 42 H 11.964093 4.685938 3.630309 2.540545 6.708163 43 H 6.614303 5.154661 4.596282 5.166248 5.904614 44 H 11.432496 6.842592 4.767231 5.174699 7.102954 45 H 4.570280 6.834514 5.858857 6.894019 6.664689 46 H 4.584586 5.546183 4.578697 5.999422 3.685733 47 H 2.667728 8.937567 7.673715 8.976697 8.131360 48 H 2.667347 8.015280 6.767073 8.330897 5.952956 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935373 4.792728 0.000000 39 H 3.061788 4.609105 2.381027 0.000000 40 H 4.977657 6.181705 5.966461 4.938707 0.000000 41 H 4.436652 6.201675 4.705750 2.493301 4.286134 42 H 6.206959 6.988953 4.556940 5.337564 4.233921 43 H 6.830299 5.665759 6.565555 8.234434 9.341162 44 H 7.102122 8.264602 3.738329 4.569031 6.585333 45 H 7.989617 6.769767 7.381916 9.192483 11.158695 46 H 5.410893 4.803083 4.450045 5.924916 9.460809 47 H 9.690217 8.521590 8.767005 10.624919 13.251710 48 H 7.718313 7.075681 6.509019 7.981487 11.877598 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392883 7.468879 0.000000 44 H 5.468213 4.156292 9.291963 0.000000 45 H 11.550367 9.158209 2.244298 10.207688 0.000000 46 H 8.378554 8.120795 4.776525 7.797290 4.282076 47 H 13.082090 11.137395 4.688805 11.499763 2.448288 48 H 10.402358 10.322762 6.323706 9.440763 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620323 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 3115.4019222801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3621061358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 -0.000001 -0.000003 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000637 -0.000003249 -0.000001970 2 9 0.000000412 -0.000003351 -0.000000827 3 9 0.000000095 0.000000002 -0.000000555 4 8 -0.000000255 0.000001404 0.000000641 5 7 -0.000000490 -0.000001762 0.000003013 6 7 0.000000209 0.000000119 -0.000001324 7 7 -0.000000872 -0.000000146 0.000003953 8 7 -0.000000945 -0.000002233 0.000005007 9 7 -0.000000433 0.000004788 0.000000406 10 6 -0.000000031 -0.000000279 -0.000000009 11 6 0.000000528 -0.000000672 -0.000001829 12 6 -0.000000157 -0.000001820 0.000001298 13 6 0.000000027 -0.000000235 -0.000000084 14 6 0.000000598 0.000001050 -0.000003074 15 6 0.000000472 -0.000001015 -0.000001845 16 6 0.000000299 -0.000001695 -0.000000598 17 6 -0.000000136 0.000001411 0.000000170 18 6 0.000000421 -0.000000639 -0.000001348 19 6 0.000000207 -0.000001713 -0.000000747 20 6 -0.000000094 0.000001508 0.000000021 21 6 -0.000000614 -0.000002850 0.000003595 22 6 0.000000509 -0.000002470 -0.000001688 23 6 0.000000125 -0.000000058 -0.000000321 24 6 0.000000140 0.000000496 -0.000001004 25 6 -0.000001079 -0.000000501 0.000005223 26 6 0.000000211 -0.000000184 -0.000001073 27 6 -0.000000035 0.000002322 -0.000000506 28 6 0.000000069 0.000000906 -0.000000733 29 6 -0.000000144 0.000003455 -0.000000193 30 6 -0.000000145 0.000002722 -0.000000246 31 6 -0.000000213 0.000003931 0.000000019 32 1 0.000000628 -0.000001812 -0.000002364 33 1 -0.000000235 -0.000001630 0.000001633 34 1 0.000000029 -0.000003168 0.000000821 35 1 0.000000405 0.000002202 -0.000002582 36 1 0.000000585 0.000001332 -0.000003192 37 1 0.000000913 0.000000710 -0.000004426 38 1 -0.000000473 0.000001441 0.000001907 39 1 -0.000000262 0.000002602 0.000000466 40 1 0.000000426 -0.000002916 -0.000001012 41 1 -0.000000244 0.000002761 0.000000247 42 1 -0.000000405 -0.000004221 0.000003104 43 1 0.000000592 -0.000003423 -0.000001683 44 1 -0.000001381 0.000000422 0.000006238 45 1 0.000000401 -0.000001626 -0.000001330 46 1 -0.000000098 0.000002863 -0.000000554 47 1 0.000000139 0.000000355 -0.000000727 48 1 -0.000000335 0.000004866 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 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 0.000000110 RMS 0.000000027 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= -1.00D-11 DEPred=-4.50D-11 R= 2.23D-01 Trust test= 2.23D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.00231 0.00326 0.00368 0.00637 Eigenvalues --- 0.00803 0.00998 0.01305 0.01478 0.01612 Eigenvalues --- 0.01728 0.01872 0.01981 0.02123 0.02133 Eigenvalues --- 0.02181 0.02191 0.02211 0.02231 0.02237 Eigenvalues --- 0.02244 0.02255 0.02261 0.02280 0.02287 Eigenvalues --- 0.02305 0.02316 0.02321 0.02335 0.02521 Eigenvalues --- 0.02549 0.02760 0.02804 0.03264 0.04054 Eigenvalues --- 0.04943 0.05105 0.05228 0.05399 0.05616 Eigenvalues --- 0.05673 0.05748 0.06032 0.06515 0.06682 Eigenvalues --- 0.07563 0.08271 0.08663 0.09397 0.12512 Eigenvalues --- 0.14759 0.15139 0.15575 0.15925 0.15987 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16026 0.16064 0.16093 0.16532 0.17289 Eigenvalues --- 0.18082 0.19834 0.20801 0.21853 0.22177 Eigenvalues --- 0.22659 0.22855 0.23079 0.23987 0.24094 Eigenvalues --- 0.24284 0.24515 0.24764 0.24989 0.25081 Eigenvalues --- 0.25254 0.25894 0.26970 0.27118 0.27896 Eigenvalues --- 0.28547 0.29463 0.29875 0.30349 0.32127 Eigenvalues --- 0.33261 0.33483 0.34325 0.34660 0.34978 Eigenvalues --- 0.35018 0.35060 0.35391 0.35436 0.35807 Eigenvalues --- 0.35935 0.35951 0.35985 0.36028 0.36068 Eigenvalues --- 0.36160 0.36347 0.36490 0.36547 0.36864 Eigenvalues --- 0.37753 0.41339 0.42323 0.42661 0.43043 Eigenvalues --- 0.43775 0.45072 0.45618 0.46392 0.46951 Eigenvalues --- 0.47201 0.47457 0.47992 0.48230 0.48407 Eigenvalues --- 0.48708 0.49796 0.50114 0.51719 0.52784 Eigenvalues --- 0.53624 0.53858 0.56043 0.57363 0.61596 Eigenvalues --- 0.65862 0.66550 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.36102588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20611479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 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-3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07020 0.00000 0.00000 0.00001 0.00001 -3.07020 D90 0.07109 0.00000 0.00000 0.00001 0.00001 0.07110 D91 0.07337 0.00000 0.00000 0.00001 0.00001 0.07338 D92 -3.06852 -0.00000 0.00000 0.00001 0.00001 -3.06851 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.479847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564405 2.599742 2 9 0 -3.557545 -0.955296 1.729933 3 9 0 -6.923252 -0.957174 -1.512683 4 8 0 -0.782804 0.323082 -1.210256 5 7 0 -2.190534 1.985935 0.815589 6 7 0 1.565206 -1.041320 0.233666 7 7 0 -1.982707 2.729260 -0.292262 8 7 0 -3.806363 3.454616 0.811068 9 7 0 8.667085 0.760939 -1.745536 10 6 0 -1.503989 -0.181547 -0.113315 11 6 0 -0.863011 -1.542955 0.272740 12 6 0 -1.380959 0.814005 1.059716 13 6 0 -2.968603 -0.394070 -0.487072 14 6 0 -0.774521 -2.470688 -0.935651 15 6 0 0.493454 -1.360937 0.887018 16 6 0 -3.929608 -0.773150 0.442984 17 6 0 -3.407214 -0.213272 -1.795953 18 6 0 2.658371 -0.932567 1.061917 19 6 0 -5.260546 -0.969086 0.133838 20 6 0 -4.733954 -0.399378 -2.159462 21 6 0 -3.286331 2.421600 1.449605 22 6 0 2.399048 -1.179746 2.382771 23 6 0 -5.637140 -0.774493 -1.182885 24 6 0 3.955782 -0.572927 0.480537 25 6 0 -2.976757 3.597028 -0.247081 26 6 0 5.120951 -0.528549 1.253776 27 6 0 4.037074 -0.265637 -0.881591 28 6 0 6.333027 -0.185160 0.687672 29 6 0 5.244450 0.078373 -1.459395 30 6 0 6.401134 0.120790 -0.675773 31 6 0 7.651159 0.474114 -1.265723 32 1 0 -1.516325 -1.984657 1.025793 33 1 0 -0.338638 1.115803 1.145246 34 1 0 -1.705249 0.377017 1.998943 35 1 0 -0.101532 -2.047663 -1.677062 36 1 0 -1.756201 -2.607072 -1.386137 37 1 0 -0.393836 -3.444357 -0.632715 38 1 0 -1.026848 1.259190 -1.300702 39 1 0 -2.679471 0.074643 -2.539646 40 1 0 -5.971753 -1.258811 0.891623 41 1 0 -5.066921 -0.258249 -3.176681 42 1 0 -3.653755 1.967949 2.354799 43 1 0 3.073761 -1.158489 3.221040 44 1 0 -3.098770 4.356365 -1.001124 45 1 0 5.085984 -0.768514 2.306842 46 1 0 3.137361 -0.300031 -1.477278 47 1 0 7.227807 -0.154540 1.292077 48 1 0 5.298345 0.314847 -2.512176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518649 4.240064 6.279779 0.000000 5 N 4.941223 3.369805 6.039981 2.975035 0.000000 6 N 2.557699 5.337490 8.666645 3.075655 4.858857 7 N 5.852274 4.488355 6.283965 2.841157 1.350206 8 N 7.008613 4.511490 5.880366 4.799392 2.183562 9 N 9.328481 12.824427 15.686451 9.475159 11.222649 10 C 3.786654 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344872 2.384912 3.809209 12 C 3.543390 2.883945 6.361708 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954058 4.140890 6.358505 2.807245 4.993338 15 C 1.743265 4.157601 7.805711 2.977131 4.290739 16 C 5.210173 1.351978 3.580559 3.719852 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251750 9.921526 4.310581 5.664822 19 C 6.520932 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101264 2.349997 4.127290 4.583627 21 C 5.785905 3.399347 5.780870 4.212633 1.338862 22 C 1.710311 5.996463 10.105908 5.029166 5.791533 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626092 11.066795 5.110363 6.666126 25 C 6.972031 4.996954 6.157706 4.057075 2.083995 26 C 4.692373 8.702019 12.365268 6.453763 7.744189 27 C 4.963142 8.060640 11.000239 4.866810 6.836161 28 C 6.063411 9.975111 13.459811 7.382106 8.796653 29 C 6.277318 9.418886 12.211805 6.037363 8.005831 30 C 6.748412 10.301488 13.394091 7.206633 8.917380 31 C 8.171194 11.689834 14.646605 8.435498 10.172334 32 H 2.788437 2.392065 6.060894 3.296001 4.032908 33 H 3.236837 3.872037 7.397228 2.524694 2.072516 34 H 3.184701 2.297482 6.429552 3.339576 2.055346 35 H 4.386815 4.974425 6.910286 2.510472 5.181424 36 H 4.820694 3.960189 5.425550 3.092610 5.111943 37 H 3.909463 4.667610 7.042279 3.831245 5.900320 38 H 5.131448 4.526932 6.302760 0.971616 2.522104 39 H 6.390516 4.478960 4.486533 2.329451 3.892261 40 H 6.938961 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648174 2.990832 5.848366 4.863904 2.123796 43 H 2.442501 6.799920 11.062953 6.058426 6.586835 44 H 7.925257 5.990233 6.566739 4.655621 3.121582 45 H 4.421345 8.664774 12.603417 6.928509 7.922029 46 H 4.892424 7.452338 10.082114 3.978350 6.234528 47 H 6.760322 10.823897 14.448646 8.405931 9.670254 48 H 7.097916 9.901290 12.328198 6.218958 8.363603 6 7 8 9 10 6 N 0.000000 7 N 5.203995 0.000000 8 N 7.028555 2.251488 0.000000 9 N 7.589602 10.927230 13.014569 0.000000 10 C 3.206176 2.955332 4.401941 10.344234 0.000000 11 C 2.479799 4.452501 5.824846 10.010199 1.553488 12 C 3.578335 2.420361 3.594055 10.432423 1.543457 13 C 4.636143 3.281026 4.147215 11.760400 1.526419 14 C 2.980724 5.377092 6.881301 10.012155 2.539395 15 C 1.295252 4.924610 6.456294 8.845391 2.526144 16 C 5.505335 4.074050 4.245548 12.877101 2.557947 17 C 5.434150 3.598444 4.517662 12.113642 2.540580 18 C 1.375804 6.064848 7.816846 6.845027 4.389811 19 C 6.826864 4.960197 4.705574 14.159941 3.846170 20 C 6.768942 4.565542 4.953558 13.457545 3.829731 21 C 6.083398 2.197314 1.321092 12.484024 3.520771 22 C 2.309352 6.452589 7.902827 7.752256 4.739256 23 C 7.345176 5.140465 5.021250 14.397395 4.310279 24 C 2.448508 6.838662 8.751071 5.378752 5.505901 25 C 6.509595 1.320303 1.352112 12.077575 4.057656 26 C 3.734553 7.966525 9.785629 4.820137 6.773418 27 C 2.820569 6.749406 8.844482 4.820504 5.594703 28 C 4.865311 8.865977 10.773598 3.501919 7.877843 29 C 4.202024 7.785962 9.923267 3.501742 6.886286 30 C 5.056063 8.788628 10.840575 2.586256 7.930872 31 C 6.448529 9.942066 12.019620 1.159566 9.250658 32 H 3.318612 4.916888 5.905596 10.905063 2.132821 33 H 3.018076 2.715260 4.196050 9.464966 2.150613 34 H 3.977909 3.295398 3.911182 11.034211 2.194112 35 H 2.727934 5.317470 7.084605 9.207691 2.809730 36 H 4.013363 5.452000 6.765717 10.959815 2.750792 37 H 3.219169 6.383883 7.831070 10.051028 3.485419 38 H 3.790168 2.022801 4.123732 9.716917 1.926986 39 H 5.191716 3.547281 4.890949 11.394996 2.708223 40 H 7.568749 5.763574 5.187658 15.010981 4.704392 41 H 7.498585 5.172762 5.592541 13.845932 4.699424 42 H 6.386898 3.221634 2.148621 13.041193 3.915790 43 H 3.348711 7.281878 8.626981 7.722458 5.747011 44 H 7.239640 2.096558 2.144267 12.325444 4.891235 45 H 4.094919 8.303984 9.957208 5.620078 7.044816 46 H 2.438957 6.065968 8.218832 5.636973 4.839067 47 H 5.828521 9.780593 11.619392 3.483780 8.844214 48 H 4.828578 7.985683 10.188121 3.483553 7.229986 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054105 0.000000 15 C 1.500155 2.876390 3.848220 2.482223 0.000000 16 C 3.166323 3.065131 1.390050 3.838860 4.483987 17 C 3.538435 3.649089 1.392205 3.573111 4.871415 18 C 3.659987 4.400762 5.861074 4.259207 2.213810 19 C 4.436996 4.368965 2.443190 4.850055 5.816300 20 C 4.712492 4.803954 2.431744 4.633049 6.126290 21 C 4.793243 2.523255 3.432152 5.994423 5.376882 22 C 3.901945 4.473697 6.137179 4.769695 2.429279 23 C 5.049920 5.066326 2.783876 5.155896 6.497123 24 C 4.919848 5.544351 6.993952 5.289882 3.574060 25 C 5.581896 3.464031 3.998316 6.491621 6.157107 26 C 6.148110 6.641909 8.275840 6.581952 4.716048 27 C 5.193732 5.855713 7.017952 5.293073 4.109124 28 C 7.334762 7.787318 9.377846 7.640422 5.960101 29 C 6.552105 7.126228 8.283892 6.557441 5.490832 30 C 7.512358 8.003339 9.385769 7.633696 6.287965 31 C 8.884060 9.332864 10.683604 8.931567 7.696392 32 H 1.090417 2.802138 2.632079 2.152617 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625509 34 H 2.715774 1.085481 2.893253 4.193747 3.015154 35 H 2.153209 4.161253 3.517178 1.086993 2.720314 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727180 38 H 3.217853 2.427994 2.676878 3.756184 3.736643 39 H 3.718288 3.897203 2.125170 3.560947 4.885731 40 H 5.153930 5.039862 3.415770 5.640815 6.466015 41 H 5.587651 5.716914 3.413998 5.323702 6.974765 42 H 4.944661 2.859096 3.758298 6.230453 5.516811 43 H 4.933402 5.329783 7.130540 5.814569 3.485201 44 H 6.436096 4.443676 4.779940 7.212147 7.011183 45 H 6.334656 6.773555 8.533613 6.910620 4.843366 46 H 4.539868 5.300248 6.186449 4.506432 3.702116 47 H 8.272126 8.666194 10.353237 8.623489 6.853537 48 H 7.012097 7.590828 8.540846 6.864717 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618910 6.743599 0.000000 19 C 1.380347 2.780321 7.973200 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182201 6.836681 4.138299 4.804049 22 C 6.631740 7.218621 1.368577 7.985703 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888021 7.715276 1.466499 9.231351 9.083569 25 C 4.525768 4.135539 7.347474 5.119590 4.766152 26 C 9.090096 9.062553 2.502867 10.451020 10.430055 27 C 8.091977 7.500415 2.474437 9.379322 8.864636 28 C 10.282378 10.051940 3.768524 11.633237 11.429354 29 C 9.407842 8.663119 3.750576 10.676634 10.014334 30 C 10.429524 9.877757 4.258803 11.740446 11.245536 31 C 11.772405 11.092397 5.685472 13.067277 12.448003 32 H 2.762490 3.830864 4.305379 3.980723 4.797092 33 H 4.117813 4.453455 3.631091 5.440119 5.704005 34 H 2.948163 4.200757 4.651258 4.234472 5.202708 35 H 4.557757 3.782415 4.045060 5.572981 4.940535 36 H 3.381221 2.936677 5.318400 4.156171 3.786681 37 H 4.560062 4.568751 4.300795 5.513568 5.517198 38 H 3.949286 2.842457 4.895570 4.994729 4.151018 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637967 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353320 4.695450 7.065937 4.017540 5.210530 43 H 7.544088 8.250254 2.210294 8.889733 9.512437 44 H 5.393298 4.648491 8.085395 5.858485 5.160685 45 H 9.206242 9.448579 2.733140 10.574160 10.794226 46 H 7.338481 6.552904 2.660272 8.577189 7.901446 47 H 11.206764 11.074432 4.640910 12.568371 12.452180 48 H 9.750479 8.750923 4.615154 10.960842 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761441 8.801048 0.000000 24 C 7.896485 2.531827 9.738160 0.000000 25 C 2.087154 7.657217 5.202266 8.122687 0.000000 26 C 8.912021 3.017855 11.033329 1.399103 9.211180 27 C 8.141742 3.764941 9.692272 1.398723 8.032223 28 C 9.995388 4.397585 12.129765 2.417553 10.092115 29 C 9.312745 4.943827 10.918464 2.418304 9.024350 30 C 10.181253 5.202190 12.082166 2.792497 10.010636 31 C 11.436537 6.605410 13.347089 4.219186 11.123975 32 H 4.767350 4.221305 4.829480 5.677521 5.908323 33 H 3.238307 3.780996 6.088312 4.662155 3.880042 34 H 2.642331 4.406368 5.187463 5.937610 4.126722 35 H 6.316114 4.846486 5.701590 4.826166 6.494175 36 H 5.972459 5.788611 4.296667 6.344208 6.424801 37 H 6.863820 4.692741 5.909577 5.329505 7.510080 38 H 3.744415 5.590451 5.040292 5.599649 3.221451 39 H 4.668041 7.182968 3.362981 7.318977 4.213245 40 H 4.590017 8.502945 2.156413 9.959688 5.817717 41 H 5.635123 9.354002 2.137026 9.740813 5.273946 42 H 1.077115 6.822403 4.895918 8.238565 3.143566 43 H 7.510378 1.076282 9.768408 2.937890 8.441065 44 H 3.128030 8.504427 5.727309 8.732694 1.077061 45 H 9.000407 2.719284 11.276685 2.156618 9.517787 46 H 7.565562 4.027281 8.792250 2.139469 7.354107 47 H 10.826282 5.055450 13.115512 3.397027 10.980728 48 H 9.686628 5.882197 11.069712 3.398080 9.185896 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118283 8.060077 7.492686 8.367460 33 H 5.702875 5.016303 6.812708 6.247503 7.051998 34 H 6.926206 6.456372 8.163905 7.768372 8.540093 35 H 6.178337 4.575637 7.103832 5.757337 6.927440 36 H 7.654059 6.268885 8.694938 7.498406 8.630641 37 H 6.517182 5.458861 7.590552 6.699500 7.673574 38 H 6.893244 5.305097 7.759352 6.383471 7.540650 39 H 8.694854 6.926537 9.576440 7.997217 9.270034 40 H 11.122613 10.213094 12.353215 11.537702 12.547842 41 H 11.112820 9.388835 12.037333 10.458813 11.743700 42 H 9.189136 8.637822 10.351377 9.863906 10.662886 43 H 2.908254 4.307753 4.241242 5.305487 5.281393 44 H 9.823990 8.502791 10.603597 9.387255 10.406446 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370268 3.318745 0.000000 34 H 9.910088 2.561291 1.772633 0.000000 35 H 8.162890 3.051399 4.246076 4.686575 0.000000 36 H 9.899830 2.502469 4.719872 4.512887 1.770736 37 H 8.970901 2.478176 4.894819 4.821651 1.768291 38 H 8.713517 4.021779 2.544967 3.482256 3.454437 39 H 10.416543 4.278549 4.487978 4.651808 3.448769 40 H 13.901111 4.516159 6.118423 4.701611 6.455999 41 H 12.881680 5.766109 6.551622 6.204151 5.486889 42 H 11.964146 4.685932 3.630313 2.540546 6.708154 43 H 6.614303 5.154663 4.596280 5.166259 5.904618 44 H 11.432535 6.842593 4.767230 5.174700 7.102951 45 H 4.570281 6.834514 5.858880 6.894047 6.664686 46 H 4.584586 5.546181 4.578732 5.999448 3.685724 47 H 2.667728 8.937566 7.673748 8.976731 8.131353 48 H 2.667348 8.015278 6.767115 8.330929 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935382 4.792730 0.000000 39 H 3.061797 4.609107 2.381028 0.000000 40 H 4.977638 6.181696 5.966465 4.938707 0.000000 41 H 4.436652 6.201675 4.705753 2.493301 4.286134 42 H 6.206942 6.988946 4.556936 5.337549 4.233908 43 H 6.830300 5.665761 6.565540 8.234427 9.341175 44 H 7.102125 8.264602 3.738328 4.569026 6.585342 45 H 7.989611 6.769753 7.381915 9.192478 11.158709 46 H 5.410886 4.803064 4.450055 5.924908 9.460809 47 H 9.690209 8.521570 8.767010 10.624913 13.251722 48 H 7.718303 7.075657 6.509034 7.981479 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392881 7.468899 0.000000 44 H 5.468211 4.156292 9.291955 0.000000 45 H 11.550363 9.158251 2.244300 10.207704 0.000000 46 H 8.378542 8.120825 4.776525 7.797312 4.282076 47 H 13.082083 11.137447 4.688807 11.499792 2.448288 48 H 10.402344 10.322804 6.323706 9.440799 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620321 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 3115.4014183840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616022351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003249 -0.000002042 2 9 0.000000402 -0.000003331 -0.000000771 3 9 0.000000162 0.000000021 -0.000000502 4 8 -0.000000238 0.000001387 0.000000635 5 7 -0.000000566 -0.000001699 0.000003011 6 7 0.000000306 0.000000152 -0.000001416 7 7 -0.000000787 -0.000000187 0.000003840 8 7 -0.000000875 -0.000002223 0.000005188 9 7 -0.000000355 0.000004822 0.000000336 10 6 0.000000076 -0.000000313 0.000000018 11 6 0.000000406 -0.000000546 -0.000001864 12 6 -0.000000176 -0.000001849 0.000001373 13 6 0.000000063 -0.000000178 -0.000000142 14 6 0.000000623 0.000000983 -0.000003091 15 6 0.000000482 -0.000001087 -0.000001712 16 6 0.000000181 -0.000001755 -0.000000531 17 6 -0.000000164 0.000001404 0.000000091 18 6 0.000000257 -0.000000653 -0.000001366 19 6 0.000000256 -0.000001707 -0.000000690 20 6 -0.000000085 0.000001503 0.000000046 21 6 -0.000000677 -0.000002869 0.000003691 22 6 0.000000524 -0.000002531 -0.000001601 23 6 0.000000036 -0.000000062 -0.000000456 24 6 0.000000215 0.000000509 -0.000001000 25 6 -0.000001125 -0.000000574 0.000005159 26 6 0.000000305 -0.000000192 -0.000001008 27 6 -0.000000006 0.000002354 -0.000000655 28 6 0.000000092 0.000000925 -0.000000797 29 6 -0.000000080 0.000003447 -0.000000153 30 6 -0.000000037 0.000002777 -0.000000341 31 6 -0.000000527 0.000003822 0.000000225 32 1 0.000000619 -0.000001795 -0.000002357 33 1 -0.000000251 -0.000001627 0.000001631 34 1 0.000000054 -0.000003168 0.000000774 35 1 0.000000417 0.000002207 -0.000002587 36 1 0.000000609 0.000001333 -0.000003181 37 1 0.000000911 0.000000725 -0.000004425 38 1 -0.000000507 0.000001425 0.000001907 39 1 -0.000000277 0.000002602 0.000000486 40 1 0.000000414 -0.000002915 -0.000001014 41 1 -0.000000234 0.000002761 0.000000245 42 1 -0.000000360 -0.000004178 0.000003041 43 1 0.000000604 -0.000003402 -0.000001686 44 1 -0.000001374 0.000000448 0.000006190 45 1 0.000000389 -0.000001609 -0.000001340 46 1 -0.000000087 0.000002869 -0.000000538 47 1 0.000000108 0.000000355 -0.000000719 48 1 -0.000000360 0.000004868 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 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 0.000000237 RMS 0.000000029 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= -4.00D-11 DEPred=-4.48D-12 R= 8.93D+00 Trust test= 8.93D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00234 0.00333 0.00396 0.00629 Eigenvalues --- 0.00815 0.00997 0.01286 0.01481 0.01612 Eigenvalues --- 0.01714 0.01872 0.01977 0.02123 0.02133 Eigenvalues --- 0.02181 0.02191 0.02208 0.02231 0.02236 Eigenvalues --- 0.02244 0.02253 0.02259 0.02280 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02335 0.02519 Eigenvalues --- 0.02547 0.02762 0.02805 0.03276 0.04054 Eigenvalues --- 0.04931 0.05108 0.05240 0.05421 0.05612 Eigenvalues --- 0.05673 0.05750 0.06019 0.06494 0.06606 Eigenvalues --- 0.07555 0.08277 0.08651 0.09404 0.12449 Eigenvalues --- 0.14812 0.15172 0.15538 0.15929 0.15987 Eigenvalues --- 0.15997 0.16002 0.16005 0.16009 0.16019 Eigenvalues --- 0.16028 0.16064 0.16092 0.16555 0.17289 Eigenvalues --- 0.18102 0.19814 0.20664 0.21892 0.22174 Eigenvalues --- 0.22753 0.22876 0.23073 0.24039 0.24092 Eigenvalues --- 0.24280 0.24555 0.24762 0.24988 0.25075 Eigenvalues --- 0.25263 0.25895 0.27059 0.27154 0.27957 Eigenvalues --- 0.28572 0.29490 0.29880 0.30472 0.32205 Eigenvalues --- 0.33281 0.33435 0.34313 0.34673 0.34977 Eigenvalues --- 0.35019 0.35054 0.35415 0.35448 0.35812 Eigenvalues --- 0.35934 0.35950 0.35985 0.36033 0.36064 Eigenvalues --- 0.36158 0.36353 0.36494 0.36560 0.36859 Eigenvalues --- 0.37674 0.41424 0.42328 0.42700 0.43038 Eigenvalues --- 0.43776 0.45106 0.45558 0.46378 0.46937 Eigenvalues --- 0.47173 0.47441 0.47962 0.48239 0.48408 Eigenvalues --- 0.48713 0.49713 0.50090 0.51824 0.52761 Eigenvalues --- 0.53623 0.53816 0.56005 0.57358 0.61605 Eigenvalues --- 0.65878 0.66470 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.40141024D-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= 9.31870397D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 0.00000 0.00000 -0.00000 -0.00000 -2.88959 D6 -0.81262 -0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 0.00000 0.00000 0.00001 0.00001 -1.01142 D11 1.06435 0.00000 0.00000 0.00001 0.00001 1.06435 D12 3.13148 0.00000 0.00000 0.00001 0.00001 3.13149 D13 1.97099 0.00000 0.00000 0.00001 0.00001 1.97100 D14 -2.23643 0.00000 0.00000 0.00001 0.00001 -2.23642 D15 -0.16929 0.00000 0.00000 0.00001 0.00001 -0.16928 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12723 0.00000 0.00000 -0.00000 -0.00000 3.12723 D18 -3.01608 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 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1.26332 D48 -3.04002 0.00000 0.00000 0.00000 0.00000 -3.04002 D49 0.10125 0.00000 0.00000 0.00000 0.00000 0.10126 D50 1.18376 -0.00000 0.00000 0.00000 0.00000 1.18376 D51 -1.95815 0.00000 0.00000 0.00000 0.00000 -1.95815 D52 -0.93772 0.00000 0.00000 0.00000 0.00000 -0.93772 D53 2.20355 0.00000 0.00000 0.00000 0.00000 2.20355 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04234 -0.00000 0.00000 0.00000 0.00000 -1.04234 D58 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14145 D59 1.04739 -0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 0.00000 0.00000 0.00000 0.00000 1.07044 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29076 0.00000 0.00000 0.00001 0.00001 -1.29075 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18640 0.00000 0.00000 0.00001 0.00001 -0.18639 D68 2.96122 0.00000 0.00000 0.00001 0.00001 2.96123 D69 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13567 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07020 0.00000 0.00000 0.00001 0.00001 -3.07019 D90 0.07110 0.00000 0.00000 0.00001 0.00001 0.07111 D91 0.07338 0.00000 0.00000 0.00001 0.00001 0.07339 D92 -3.06851 0.00000 0.00000 0.00001 0.00001 -3.06850 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.481525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746736 -1.564422 2.599738 2 9 0 -3.557542 -0.955281 1.729937 3 9 0 -6.923258 -0.957170 -1.512669 4 8 0 -0.782806 0.323072 -1.210266 5 7 0 -2.190524 1.985936 0.815580 6 7 0 1.565204 -1.041321 0.233665 7 7 0 -1.982706 2.729253 -0.292277 8 7 0 -3.806346 3.454623 0.811069 9 7 0 8.667079 0.760959 -1.745526 10 6 0 -1.503988 -0.181551 -0.113321 11 6 0 -0.863013 -1.542960 0.272737 12 6 0 -1.380950 0.814004 1.059706 13 6 0 -2.968604 -0.394071 -0.487073 14 6 0 -0.774524 -2.470695 -0.935652 15 6 0 0.493452 -1.360943 0.887016 16 6 0 -3.929608 -0.773142 0.442989 17 6 0 -3.407218 -0.213280 -1.795954 18 6 0 2.658368 -0.932572 1.061917 19 6 0 -5.260547 -0.969077 0.133847 20 6 0 -4.733959 -0.399385 -2.159458 21 6 0 -3.286312 2.421608 1.449606 22 6 0 2.399045 -1.179760 2.382770 23 6 0 -5.637144 -0.774491 -1.182876 24 6 0 3.955779 -0.572926 0.480540 25 6 0 -2.976752 3.597026 -0.247091 26 6 0 5.120949 -0.528559 1.253778 27 6 0 4.037069 -0.265620 -0.881584 28 6 0 6.333024 -0.185165 0.687676 29 6 0 5.244445 0.078395 -1.459387 30 6 0 6.401129 0.120802 -0.675766 31 6 0 7.651154 0.474131 -1.265713 32 1 0 -1.516329 -1.984658 1.025790 33 1 0 -0.338628 1.115800 1.145230 34 1 0 -1.705236 0.377020 1.998936 35 1 0 -0.101531 -2.047674 -1.677062 36 1 0 -1.756203 -2.607076 -1.386141 37 1 0 -0.393843 -3.444365 -0.632714 38 1 0 -1.026849 1.259180 -1.300716 39 1 0 -2.679476 0.074627 -2.539650 40 1 0 -5.971753 -1.258794 0.891636 41 1 0 -5.066929 -0.258262 -3.176677 42 1 0 -3.653728 1.967964 2.354806 43 1 0 3.073758 -1.158507 3.221039 44 1 0 -3.098770 4.356359 -1.001137 45 1 0 5.085984 -0.768537 2.306840 46 1 0 3.137355 -0.300006 -1.477271 47 1 0 7.227805 -0.154553 1.292080 48 1 0 5.298338 0.314883 -2.512164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724073 4.673601 0.000000 4 O 4.518657 4.240064 6.279779 0.000000 5 N 4.941230 3.369798 6.039982 2.975036 0.000000 6 N 2.557699 5.337485 8.666645 3.075655 4.858848 7 N 5.852285 4.488346 6.283958 2.841157 1.350206 8 N 7.008616 4.511483 5.880375 4.799396 2.183562 9 N 9.328481 12.824417 15.686453 9.475155 11.222628 10 C 3.786658 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119180 6.344871 2.384912 3.809208 12 C 3.543396 2.883943 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822543 14 C 3.954054 4.140897 6.358509 2.807243 4.993338 15 C 1.743265 4.157599 7.805709 2.977135 4.290737 16 C 5.210171 1.351978 3.580559 3.719852 3.282643 17 C 6.197017 3.606254 3.605018 2.741942 3.624501 18 C 2.533469 6.251744 9.921525 4.310584 5.664814 19 C 6.520928 2.334078 2.340035 4.850408 4.315310 20 C 7.351549 4.101265 2.349997 4.127290 4.583631 21 C 5.785906 3.399343 5.780882 4.212638 1.338862 22 C 1.710311 5.996458 10.105905 5.029173 5.791533 23 C 7.462311 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626085 11.066795 5.110364 6.666113 25 C 6.972039 4.996944 6.157703 4.057078 2.083995 26 C 4.692373 8.702013 12.365268 6.453767 7.744181 27 C 4.963142 8.060632 11.000239 4.866804 6.836138 28 C 6.063411 9.975103 13.459811 7.382108 8.796642 29 C 6.277318 9.418876 12.211806 6.037356 8.005807 30 C 6.748412 10.301480 13.394093 7.206630 8.917361 31 C 8.171193 11.689824 14.646607 8.435494 10.172313 32 H 2.788435 2.392068 6.060890 3.296001 4.032907 33 H 3.236850 3.872037 7.397228 2.524693 2.072516 34 H 3.184701 2.297482 6.429556 3.339576 2.055346 35 H 4.386811 4.974432 6.910295 2.510472 5.181425 36 H 4.820691 3.960201 5.425555 3.092605 5.111944 37 H 3.909456 4.667616 7.042280 3.831245 5.900320 38 H 5.131459 4.526930 6.302758 0.971616 2.522106 39 H 6.390518 4.478960 4.486533 2.329452 3.892267 40 H 6.938956 2.573574 2.603272 5.817686 4.983146 41 H 8.298899 5.180632 2.589083 4.749572 5.408165 42 H 5.648170 2.990832 5.848385 4.863909 2.123795 43 H 2.442501 6.799913 11.062949 6.058434 6.586836 44 H 7.925267 5.990221 6.566731 4.655623 3.121582 45 H 4.421345 8.664769 12.603417 6.928516 7.922029 46 H 4.892423 7.452329 10.082115 3.978338 6.234499 47 H 6.760322 10.823890 14.448647 8.405935 9.670246 48 H 7.097916 9.901280 12.328200 6.218948 8.363573 6 7 8 9 10 6 N 0.000000 7 N 5.203990 0.000000 8 N 7.028546 2.251488 0.000000 9 N 7.589601 10.927215 13.014543 0.000000 10 C 3.206173 2.955330 4.401944 10.344227 0.000000 11 C 2.479799 4.452500 5.824847 10.010199 1.553488 12 C 3.578324 2.420361 3.594055 10.432403 1.543457 13 C 4.636142 3.281020 4.147220 11.760396 1.526419 14 C 2.980728 5.377089 6.881306 10.012160 2.539395 15 C 1.295252 4.924611 6.456292 8.845390 2.526145 16 C 5.505333 4.074042 4.245547 12.877096 2.557947 17 C 5.434150 3.598442 4.517675 12.113643 2.540580 18 C 1.375804 6.064847 7.816837 6.845027 4.389810 19 C 6.826863 4.960188 4.705576 14.159938 3.846170 20 C 6.768942 4.565538 4.953572 13.457547 3.829731 21 C 6.083387 2.197314 1.321092 12.483997 3.520775 22 C 2.309352 6.452596 7.902824 7.752256 4.739257 23 C 7.345176 5.140458 5.021259 14.397395 4.310279 24 C 2.448508 6.838657 8.751056 5.378752 5.505897 25 C 6.509589 1.320303 1.352112 12.077557 4.057656 26 C 3.734552 7.966526 9.785619 4.820136 6.773417 27 C 2.820569 6.749387 8.844458 4.820504 5.594695 28 C 4.865310 8.865975 10.773584 3.501918 7.877841 29 C 4.202024 7.785942 9.923240 3.501742 6.886277 30 C 5.056063 8.788616 10.840553 2.586255 7.930866 31 C 6.448529 9.942052 12.019595 1.159566 9.250652 32 H 3.318613 4.916886 5.905596 10.905063 2.132820 33 H 3.018062 2.715262 4.196049 9.464942 2.150613 34 H 3.977895 3.295398 3.911181 11.034189 2.194113 35 H 2.727936 5.317469 7.084612 9.207695 2.809731 36 H 4.013366 5.451995 6.765723 10.959819 2.750792 37 H 3.219176 6.383881 7.831074 10.051041 3.485419 38 H 3.790167 2.022801 4.123737 9.716910 1.926986 39 H 5.191717 3.547282 4.890964 11.394999 2.708223 40 H 7.568747 5.763564 5.187656 15.010977 4.704393 41 H 7.498586 5.172760 5.592558 13.845937 4.699424 42 H 6.386884 3.221634 2.148621 13.041161 3.915795 43 H 3.348711 7.281888 8.626978 7.722458 5.747013 44 H 7.239636 2.096558 2.144267 12.325430 4.891234 45 H 4.094918 8.303994 9.957205 5.620078 7.044818 46 H 2.438957 6.065941 8.218802 5.636973 4.839055 47 H 5.828521 9.780595 11.619381 3.483779 8.844213 48 H 4.828578 7.985655 10.188087 3.483552 7.229975 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054108 0.000000 15 C 1.500155 2.876387 3.848219 2.482223 0.000000 16 C 3.166324 3.065131 1.390050 3.838866 4.483986 17 C 3.538433 3.649091 1.392205 3.573110 4.871415 18 C 3.659987 4.400753 5.861073 4.259208 2.213810 19 C 4.436997 4.368966 2.443190 4.850061 5.816298 20 C 4.712490 4.803957 2.431744 4.633050 6.126290 21 C 4.793245 2.523255 3.432159 5.994428 5.376878 22 C 3.901945 4.473696 6.137179 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155900 6.497121 24 C 4.919848 5.544338 6.993950 5.289886 3.574060 25 C 5.581896 3.464031 3.998314 6.491622 6.157107 26 C 6.148110 6.641900 8.275840 6.581953 4.716048 27 C 5.193732 5.855692 7.017948 5.293081 4.109124 28 C 7.334762 7.787307 9.377845 7.640424 5.960101 29 C 6.552105 7.126206 8.283887 6.557449 5.490832 30 C 7.512358 8.003321 9.385766 7.633701 6.287965 31 C 8.884060 9.332845 10.683600 8.931572 7.696391 32 H 1.090417 2.802140 2.632076 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169295 2.625508 34 H 2.715773 1.085481 2.893255 4.193746 3.015146 35 H 2.153209 4.161252 3.517184 1.086993 2.720313 36 H 2.163795 4.222176 2.678736 1.088685 3.432351 37 H 2.157615 4.687469 3.994358 1.088450 2.727181 38 H 3.217854 2.427995 2.676876 3.756182 3.736647 39 H 3.718285 3.897206 2.125170 3.560943 4.885731 40 H 5.153931 5.039862 3.415770 5.640822 6.466013 41 H 5.587648 5.716917 3.413998 5.323701 6.974764 42 H 4.944663 2.859095 3.758309 6.230460 5.516805 43 H 4.933402 5.329783 7.130540 5.814567 3.485201 44 H 6.436095 4.443676 4.779936 7.212147 7.011185 45 H 6.334656 6.773553 8.533613 6.910618 4.843366 46 H 4.539868 5.300222 6.186442 4.506444 3.702116 47 H 8.272126 8.666186 10.353237 8.623490 6.853537 48 H 7.012097 7.590802 8.540840 6.864728 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618906 6.743600 0.000000 19 C 1.380347 2.780321 7.973197 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410797 4.182214 6.836669 4.138305 4.804064 22 C 6.631737 7.218622 1.368577 7.985699 8.492383 23 C 2.357778 2.379788 8.595325 1.383275 1.382085 24 C 7.888018 7.715277 1.466499 9.231348 9.083571 25 C 4.525761 4.135543 7.347471 5.119583 4.766155 26 C 9.090093 9.062555 2.502867 10.451018 10.430057 27 C 8.091972 7.500415 2.474437 9.379318 8.864637 28 C 10.282374 10.051942 3.768524 11.633235 11.429357 29 C 9.407837 8.663119 3.750576 10.676631 10.014336 30 C 10.429520 9.877758 4.258802 11.740443 11.245538 31 C 11.772400 11.092398 5.685472 13.067274 12.448006 32 H 2.762489 3.830859 4.305379 3.980721 4.797087 33 H 4.117813 4.453455 3.631082 5.440119 5.704006 34 H 2.948165 4.200760 4.651244 4.234474 5.202712 35 H 4.557765 3.782420 4.045060 5.572989 4.940542 36 H 3.381230 2.936674 5.318402 4.156180 3.786681 37 H 4.560066 4.568748 4.300799 5.513572 5.517196 38 H 3.949284 2.842456 4.895573 4.994727 4.151017 39 H 3.343303 1.079622 6.517539 3.859901 2.142461 40 H 2.146508 3.859155 8.637963 1.078886 3.402924 41 H 3.828914 2.159412 8.837454 3.391507 1.079593 42 H 3.353330 4.695466 7.065920 4.017554 5.210549 43 H 7.544084 8.250256 2.210294 8.889729 9.512437 44 H 5.393289 4.648492 8.085395 5.858475 5.160683 45 H 9.206240 9.448582 2.733140 10.574158 10.794229 46 H 7.338475 6.552901 2.660272 8.577185 7.901445 47 H 11.206760 11.074436 4.640910 12.568369 12.452183 48 H 9.750473 8.750922 4.615154 10.960839 10.063875 21 22 23 24 25 21 C 0.000000 22 C 6.794404 0.000000 23 C 4.761452 8.801046 0.000000 24 C 7.896467 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202263 8.122679 0.000000 26 C 8.912007 3.017855 11.033329 1.399103 9.211179 27 C 8.141716 3.764941 9.692271 1.398723 8.032203 28 C 9.995370 4.397585 12.129765 2.417553 10.092110 29 C 9.312716 4.943827 10.918464 2.418304 9.024328 30 C 10.181229 5.202190 12.082166 2.792497 10.010621 31 C 11.436511 6.605409 13.347089 4.219186 11.123958 32 H 4.767352 4.221304 4.829475 5.677521 5.908321 33 H 3.238305 3.780999 6.088313 4.662138 3.880043 34 H 2.642330 4.406360 5.187467 5.937593 4.126721 35 H 6.316119 4.846483 5.701598 4.826168 6.494178 36 H 5.972466 5.788610 4.296672 6.344210 6.424800 37 H 6.863823 4.692739 5.909578 5.329513 7.510080 38 H 3.744420 5.590460 5.040290 5.599649 3.221454 39 H 4.668054 7.182971 3.362981 7.318980 4.213252 40 H 4.590020 8.502940 2.156412 9.959684 5.817707 41 H 5.635139 9.354003 2.137026 9.740816 5.273951 42 H 1.077115 6.822390 4.895937 8.238543 3.143566 43 H 7.510372 1.076282 9.768406 2.937890 8.441071 44 H 3.128030 8.504434 5.727302 8.732689 1.077061 45 H 9.000400 2.719285 11.276685 2.156618 9.517794 46 H 7.565532 4.027280 8.792248 2.139469 7.354080 47 H 10.826268 5.055450 13.115512 3.397027 10.980727 48 H 9.686595 5.882197 11.069712 3.398080 9.185866 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118284 8.060077 7.492687 8.367461 33 H 5.702866 5.016275 6.812695 6.247474 7.051976 34 H 6.926192 6.456349 8.163889 7.768348 8.540072 35 H 6.178336 4.575644 7.103833 5.757345 6.927444 36 H 7.654060 6.268891 8.694940 7.498413 8.630645 37 H 6.517186 5.458877 7.590558 6.699516 7.673586 38 H 6.893249 5.305087 7.759354 6.383460 7.540645 39 H 8.694858 6.926537 9.576444 7.997218 9.270037 40 H 11.122609 10.213090 12.353211 11.537698 12.547838 41 H 11.112824 9.388838 12.037338 10.458817 11.743705 42 H 9.189116 8.637793 10.351353 9.863874 10.662857 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.823993 8.502774 10.603597 9.387235 10.406435 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370245 3.318748 0.000000 34 H 9.910065 2.561293 1.772633 0.000000 35 H 8.162894 3.051399 4.246071 4.686573 0.000000 36 H 9.899834 2.502470 4.719869 4.512889 1.770736 37 H 8.970913 2.478175 4.894818 4.821650 1.768291 38 H 8.713511 4.021779 2.544967 3.482257 3.454437 39 H 10.416546 4.278543 4.487978 4.651811 3.448770 40 H 13.901107 4.516157 6.118424 4.701613 6.456008 41 H 12.881685 5.766102 6.551623 6.204155 5.486894 42 H 11.964115 4.685934 3.630310 2.540545 6.708161 43 H 6.614303 5.154662 4.596285 5.166252 5.904615 44 H 11.432522 6.842591 4.767231 5.174699 7.102954 45 H 4.570280 6.834513 5.858880 6.894038 6.664682 46 H 4.584586 5.546182 4.578697 5.999421 3.685735 47 H 2.667728 8.937565 7.673739 8.976716 8.131352 48 H 2.667347 8.015279 6.767081 8.330902 5.952954 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935377 4.792730 0.000000 39 H 3.061788 4.609102 2.381029 0.000000 40 H 4.977649 6.181702 5.966462 4.938707 0.000000 41 H 4.436649 6.201672 4.705752 2.493301 4.286134 42 H 6.206954 6.988950 4.556941 5.337565 4.233919 43 H 6.830299 5.665758 6.565550 8.234431 9.341169 44 H 7.102122 8.264602 3.738331 4.569032 6.585329 45 H 7.989609 6.769751 7.381925 9.192483 11.158705 46 H 5.410895 4.803085 4.450037 5.924906 9.460805 47 H 9.690209 8.521574 8.767015 10.624918 13.251718 48 H 7.718311 7.075677 6.509017 7.981478 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392882 7.468885 0.000000 44 H 5.468213 4.156292 9.291965 0.000000 45 H 11.550367 9.158237 2.244301 10.207716 0.000000 46 H 8.378543 8.120795 4.776524 7.797287 4.282076 47 H 13.082088 11.137425 4.688807 11.499796 2.448288 48 H 10.402347 10.322769 6.323705 9.440771 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620322 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 3115.4016953167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3618791709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000668 -0.000003264 -0.000002015 2 9 0.000000399 -0.000003351 -0.000000847 3 9 0.000000074 0.000000003 -0.000000551 4 8 -0.000000216 0.000001382 0.000000610 5 7 -0.000000554 -0.000001785 0.000003014 6 7 0.000000272 0.000000098 -0.000001385 7 7 -0.000000850 -0.000000217 0.000004043 8 7 -0.000001061 -0.000002230 0.000004999 9 7 -0.000000438 0.000004801 0.000000387 10 6 -0.000000059 -0.000000272 0.000000070 11 6 0.000000431 -0.000000635 -0.000001832 12 6 -0.000000158 -0.000001791 0.000001330 13 6 0.000000005 -0.000000244 -0.000000113 14 6 0.000000593 0.000001020 -0.000003087 15 6 0.000000435 -0.000000993 -0.000001750 16 6 0.000000279 -0.000001691 -0.000000626 17 6 -0.000000076 0.000001408 0.000000210 18 6 0.000000381 -0.000000675 -0.000001318 19 6 0.000000286 -0.000001714 -0.000000675 20 6 -0.000000101 0.000001513 -0.000000012 21 6 -0.000000468 -0.000002894 0.000003582 22 6 0.000000515 -0.000002453 -0.000001664 23 6 0.000000108 -0.000000073 -0.000000323 24 6 0.000000162 0.000000480 -0.000000980 25 6 -0.000001059 -0.000000438 0.000005214 26 6 0.000000223 -0.000000199 -0.000001018 27 6 -0.000000055 0.000002333 -0.000000591 28 6 0.000000067 0.000000873 -0.000000568 29 6 -0.000000266 0.000003436 -0.000000278 30 6 -0.000000153 0.000002736 -0.000000280 31 6 -0.000000108 0.000003933 -0.000000005 32 1 0.000000650 -0.000001809 -0.000002385 33 1 -0.000000238 -0.000001643 0.000001660 34 1 0.000000040 -0.000003143 0.000000755 35 1 0.000000411 0.000002195 -0.000002592 36 1 0.000000611 0.000001328 -0.000003184 37 1 0.000000911 0.000000726 -0.000004429 38 1 -0.000000523 0.000001424 0.000001899 39 1 -0.000000275 0.000002625 0.000000469 40 1 0.000000420 -0.000002925 -0.000001013 41 1 -0.000000252 0.000002772 0.000000223 42 1 -0.000000401 -0.000004192 0.000003080 43 1 0.000000591 -0.000003398 -0.000001688 44 1 -0.000001377 0.000000438 0.000006217 45 1 0.000000402 -0.000001602 -0.000001348 46 1 -0.000000056 0.000002873 -0.000000546 47 1 0.000000146 0.000000361 -0.000000710 48 1 -0.000000339 0.000004872 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= 4.37D-11 DEPred=-2.48D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00234 0.00338 0.00341 0.00627 Eigenvalues --- 0.00826 0.00998 0.01289 0.01477 0.01612 Eigenvalues --- 0.01732 0.01872 0.01976 0.02123 0.02133 Eigenvalues --- 0.02181 0.02191 0.02209 0.02231 0.02237 Eigenvalues --- 0.02245 0.02253 0.02259 0.02279 0.02287 Eigenvalues --- 0.02305 0.02316 0.02321 0.02335 0.02519 Eigenvalues --- 0.02548 0.02765 0.02811 0.03282 0.04050 Eigenvalues --- 0.04942 0.05111 0.05253 0.05440 0.05633 Eigenvalues --- 0.05675 0.05750 0.06020 0.06508 0.06617 Eigenvalues --- 0.07571 0.08283 0.08644 0.09408 0.12475 Eigenvalues --- 0.14885 0.15164 0.15547 0.15942 0.15987 Eigenvalues --- 0.15997 0.16002 0.16004 0.16009 0.16019 Eigenvalues --- 0.16031 0.16066 0.16095 0.16568 0.17279 Eigenvalues --- 0.18105 0.19822 0.20580 0.21857 0.22171 Eigenvalues --- 0.22759 0.22872 0.23074 0.23980 0.24143 Eigenvalues --- 0.24280 0.24538 0.24765 0.24991 0.25072 Eigenvalues --- 0.25253 0.25892 0.27090 0.27229 0.27980 Eigenvalues --- 0.28634 0.29492 0.29899 0.30540 0.32308 Eigenvalues --- 0.33309 0.33459 0.34320 0.34676 0.34978 Eigenvalues --- 0.35021 0.35057 0.35413 0.35456 0.35820 Eigenvalues --- 0.35935 0.35955 0.35984 0.36031 0.36065 Eigenvalues --- 0.36158 0.36350 0.36495 0.36567 0.36842 Eigenvalues --- 0.37678 0.41407 0.42313 0.42714 0.43045 Eigenvalues --- 0.43778 0.45128 0.45635 0.46432 0.46935 Eigenvalues --- 0.47169 0.47446 0.47972 0.48241 0.48404 Eigenvalues --- 0.48721 0.49669 0.50156 0.51900 0.52766 Eigenvalues --- 0.53632 0.53818 0.56076 0.57383 0.61662 Eigenvalues --- 0.65906 0.66678 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.45823196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.42363822D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88959 -0.00000 0.00000 0.00001 0.00001 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00001 0.00001 -0.81262 D7 1.30981 0.00000 0.00000 0.00001 0.00001 1.30982 D8 3.02676 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00001 -0.00001 -1.01143 D11 1.06435 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3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07019 0.00000 0.00000 -0.00002 -0.00002 -3.07021 D90 0.07111 -0.00000 0.00000 -0.00003 -0.00003 0.07108 D91 0.07339 -0.00000 0.00000 -0.00003 -0.00003 0.07336 D92 -3.06850 -0.00000 0.00000 -0.00003 -0.00003 -3.06853 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000244 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.310540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564366 2.599746 2 9 0 -3.557551 -0.955323 1.729922 3 9 0 -6.923241 -0.957191 -1.512711 4 8 0 -0.782805 0.323108 -1.210237 5 7 0 -2.190559 1.985935 0.815611 6 7 0 1.565213 -1.041312 0.233664 7 7 0 -1.982727 2.729272 -0.292230 8 7 0 -3.806403 3.454599 0.811084 9 7 0 8.667106 0.760871 -1.745557 10 6 0 -1.503992 -0.181535 -0.113305 11 6 0 -0.863006 -1.542941 0.272742 12 6 0 -1.380977 0.814009 1.059734 13 6 0 -2.968602 -0.394065 -0.487073 14 6 0 -0.774512 -2.470666 -0.935654 15 6 0 0.493459 -1.360918 0.887019 16 6 0 -3.929609 -0.773165 0.442974 17 6 0 -3.407209 -0.213253 -1.795953 18 6 0 2.658377 -0.932551 1.061915 19 6 0 -5.260544 -0.969110 0.133818 20 6 0 -4.733945 -0.399366 -2.159471 21 6 0 -3.286368 2.421582 1.449618 22 6 0 2.399051 -1.179712 2.382772 23 6 0 -5.637133 -0.774502 -1.182904 24 6 0 3.955790 -0.572925 0.480532 25 6 0 -2.976785 3.597031 -0.247053 26 6 0 5.120955 -0.528520 1.253777 27 6 0 4.037090 -0.265679 -0.881605 28 6 0 6.333034 -0.185148 0.687669 29 6 0 5.244470 0.078314 -1.459414 30 6 0 6.401148 0.120758 -0.675786 31 6 0 7.651177 0.474063 -1.265740 32 1 0 -1.516316 -1.984651 1.025794 33 1 0 -0.338658 1.115815 1.145274 34 1 0 -1.705269 0.377011 1.998956 35 1 0 -0.101529 -2.047632 -1.677065 36 1 0 -1.756192 -2.607057 -1.386138 37 1 0 -0.393817 -3.444334 -0.632725 38 1 0 -1.026852 1.259216 -1.300676 39 1 0 -2.679464 0.074678 -2.539638 40 1 0 -5.971751 -1.258851 0.891597 41 1 0 -5.066908 -0.258226 -3.176690 42 1 0 -3.653799 1.967919 2.354803 43 1 0 3.073763 -1.158448 3.221041 44 1 0 -3.098797 4.356374 -1.001090 45 1 0 5.085982 -0.768449 2.306850 46 1 0 3.137381 -0.300093 -1.477298 47 1 0 7.227809 -0.154506 1.292078 48 1 0 5.298371 0.314754 -2.512202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518633 4.240064 6.279779 0.000000 5 N 4.941205 3.369812 6.039980 2.975034 0.000000 6 N 2.557699 5.337499 8.666646 3.075659 4.858880 7 N 5.852251 4.488365 6.283969 2.841157 1.350206 8 N 7.008597 4.511496 5.880357 4.799388 2.183563 9 N 9.328481 12.824450 15.686456 9.475179 11.222711 10 C 3.786643 2.865892 5.650508 1.406427 2.456050 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543372 2.883949 6.361707 2.398242 1.445141 13 C 4.970094 2.361554 4.124101 2.411435 2.822541 14 C 3.954067 4.140878 6.358496 2.807248 4.993337 15 C 1.743266 4.157605 7.805712 2.977126 4.290744 16 C 5.210174 1.351978 3.580559 3.719853 3.282650 17 C 6.197013 3.606254 3.605018 2.741942 3.624491 18 C 2.533469 6.251761 9.921528 4.310578 5.664840 19 C 6.520935 2.334078 2.340035 4.850408 4.315315 20 C 7.351550 4.101264 2.349997 4.127290 4.583622 21 C 5.785892 3.399352 5.780860 4.212630 1.338862 22 C 1.710311 5.996472 10.105911 5.029154 5.791532 23 C 7.462317 3.583561 1.340233 4.976947 4.846953 24 C 3.971400 7.626107 11.066798 5.110368 6.666157 25 C 6.972010 4.996964 6.157706 4.057074 2.083995 26 C 4.692372 8.702031 12.365269 6.453760 7.744205 27 C 4.963143 8.060662 11.000243 4.866832 6.836221 28 C 6.063410 9.975126 13.459812 7.382108 8.796681 29 C 6.277319 9.418909 12.211810 6.037388 8.005899 30 C 6.748413 10.301509 13.394095 7.206647 8.917432 31 C 8.171194 11.689856 14.646609 8.435515 10.172392 32 H 2.788440 2.392061 6.060901 3.296001 4.032907 33 H 3.236812 3.872041 7.397227 2.524694 2.072516 34 H 3.184689 2.297486 6.429552 3.339576 2.055346 35 H 4.386824 4.974414 6.910270 2.510473 5.181424 36 H 4.820700 3.960171 5.425539 3.092619 5.111942 37 H 3.909478 4.667600 7.042275 3.831247 5.900320 38 H 5.131426 4.526936 6.302764 0.971616 2.522103 39 H 6.390510 4.478961 4.486533 2.329451 3.892253 40 H 6.938966 2.573573 2.603273 5.817686 4.983154 41 H 8.298900 5.180632 2.589083 4.749572 5.408153 42 H 5.648166 2.990833 5.848350 4.863900 2.123795 43 H 2.442501 6.799929 11.062957 6.058412 6.586830 44 H 7.925234 5.990243 6.566742 4.655620 3.121583 45 H 4.421344 8.664781 12.603417 6.928496 7.922025 46 H 4.892426 7.452363 10.082121 3.978386 6.234605 47 H 6.760321 10.823910 14.448646 8.405929 9.670273 48 H 7.097917 9.901316 12.328205 6.218993 8.363687 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028576 2.251488 0.000000 9 N 7.589603 10.927291 13.014646 0.000000 10 C 3.206185 2.955334 4.401938 10.344255 0.000000 11 C 2.479799 4.452502 5.824844 10.010200 1.553488 12 C 3.578357 2.420361 3.594055 10.432471 1.543457 13 C 4.636148 3.281029 4.147208 11.760416 1.526419 14 C 2.980716 5.377094 6.881296 10.012139 2.539395 15 C 1.295252 4.924610 6.456298 8.845392 2.526145 16 C 5.505341 4.074057 4.245547 12.877118 2.557946 17 C 5.434152 3.598442 4.517647 12.113651 2.540579 18 C 1.375804 6.064858 7.816865 6.845027 4.389816 19 C 6.826868 4.960205 4.705573 14.159954 3.846170 20 C 6.768942 4.565541 4.953542 13.457550 3.829731 21 C 6.083421 2.197314 1.321092 12.484096 3.520768 22 C 2.309352 6.452579 7.902829 7.752256 4.739252 23 C 7.345177 5.140469 5.021241 14.397402 4.310279 24 C 2.448508 6.838688 8.751106 5.378752 5.505911 25 C 6.509613 1.320303 1.352112 12.077645 4.057655 26 C 3.734554 7.966533 9.785650 4.820137 6.773422 27 C 2.820570 6.749466 8.844549 4.820504 5.594726 28 C 4.865311 8.865998 10.773633 3.501918 7.877852 29 C 4.202025 7.786030 9.923344 3.501743 6.886311 30 C 5.056064 8.788676 10.840636 2.586256 7.930890 31 C 6.448530 9.942122 12.019690 1.159566 9.250678 32 H 3.318611 4.916889 5.905594 10.905062 2.132821 33 H 3.018105 2.715257 4.196051 9.465024 2.150614 34 H 3.977932 3.295398 3.911182 11.034260 2.194112 35 H 2.727929 5.317470 7.084598 9.207679 2.809728 36 H 4.013358 5.452005 6.765709 10.959802 2.750794 37 H 3.219152 6.383885 7.831066 10.050994 3.485419 38 H 3.790175 2.022801 4.123729 9.716948 1.926986 39 H 5.191717 3.547274 4.890930 11.395002 2.708223 40 H 7.568753 5.763583 5.187661 15.010996 4.704392 41 H 7.498585 5.172759 5.592521 13.845933 4.699423 42 H 6.386923 3.221634 2.148621 13.041265 3.915785 43 H 3.348711 7.281864 8.626980 7.722458 5.747005 44 H 7.239656 2.096558 2.144267 12.325516 4.891235 45 H 4.094920 8.303970 9.957206 5.620077 7.044812 46 H 2.438957 6.066048 8.218914 5.636973 4.839099 47 H 5.828522 9.780603 11.619417 3.483779 8.844218 48 H 4.828578 7.985772 10.188217 3.483553 7.230018 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482223 0.000000 16 C 3.166322 3.065133 1.390050 3.838850 4.483990 17 C 3.538438 3.649086 1.392206 3.573111 4.871415 18 C 3.659987 4.400779 5.861077 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850044 5.816302 20 C 4.712494 4.803952 2.431744 4.633047 6.126291 21 C 4.793242 2.523255 3.432144 5.994417 5.376887 22 C 3.901945 4.473697 6.137178 4.769698 2.429279 23 C 5.049920 5.066325 2.783876 5.155889 6.497124 24 C 4.919848 5.544380 6.993959 5.289874 3.574060 25 C 5.581896 3.464031 3.998315 6.491620 6.157108 26 C 6.148111 6.641924 8.275843 6.581950 4.716049 27 C 5.193732 5.855764 7.017968 5.293053 4.109125 28 C 7.334763 7.787343 9.377851 7.640417 5.960101 29 C 6.552106 7.126282 8.283909 6.557421 5.490833 30 C 7.512359 8.003381 9.385781 7.633683 6.287966 31 C 8.884061 9.332910 10.683618 8.931552 7.696393 32 H 1.090417 2.802136 2.632083 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625514 34 H 2.715776 1.085481 2.893252 4.193747 3.015163 35 H 2.153209 4.161256 3.517169 1.086993 2.720315 36 H 2.163795 4.222176 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427993 2.676880 3.756187 3.736637 39 H 3.718292 3.897199 2.125170 3.560953 4.885730 40 H 5.153928 5.039863 3.415770 5.640801 6.466017 41 H 5.587654 5.716911 3.413998 5.323702 6.974765 42 H 4.944658 2.859096 3.758287 6.230445 5.516819 43 H 4.933402 5.329779 7.130538 5.814573 3.485201 44 H 6.436096 4.443676 4.779941 7.212147 7.011183 45 H 6.334657 6.773554 8.533610 6.910627 4.843367 46 H 4.539869 5.300313 6.186470 4.506404 3.702117 47 H 8.272127 8.666211 10.353240 8.623487 6.853538 48 H 7.012097 7.590894 8.540868 6.864690 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182187 6.836704 4.138295 4.804034 22 C 6.631745 7.218618 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715277 1.466499 9.231359 9.083570 25 C 4.525773 4.135531 7.347487 5.119595 4.766145 26 C 9.090103 9.062551 2.502867 10.451026 10.430053 27 C 8.091993 7.500425 2.474437 9.379333 8.864642 28 C 10.282387 10.051940 3.768524 11.633245 11.429353 29 C 9.407860 8.663129 3.750576 10.676647 10.014341 30 C 10.429539 9.877763 4.258803 11.740457 11.245539 31 C 11.772421 11.092404 5.685472 13.067289 12.448007 32 H 2.762491 3.830872 4.305379 3.980726 4.797100 33 H 4.117815 4.453452 3.631112 5.440120 5.704003 34 H 2.948164 4.200755 4.651280 4.234472 5.202706 35 H 4.557744 3.782407 4.045059 5.572965 4.940524 36 H 3.381206 2.936682 5.318398 4.156154 3.786681 37 H 4.560055 4.568754 4.300785 5.513560 5.517200 38 H 3.949290 2.842458 4.895568 4.994733 4.151020 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353312 4.695434 7.065964 4.017530 5.210511 43 H 7.544092 8.250250 2.210294 8.889739 9.512435 44 H 5.393305 4.648485 8.085405 5.858493 5.160680 45 H 9.206245 9.448573 2.733141 10.574163 10.794221 46 H 7.338501 6.552918 2.660273 8.577204 7.901455 47 H 11.206771 11.074430 4.640909 12.568377 12.452177 48 H 9.750500 8.750938 4.615154 10.960858 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761430 8.801051 0.000000 24 C 7.896522 2.531827 9.738163 0.000000 25 C 2.087154 7.657210 5.202266 8.122716 0.000000 26 C 8.912045 3.017854 11.033330 1.399103 9.211192 27 C 8.141807 3.764942 9.692279 1.398723 8.032287 28 C 9.995424 4.397585 12.129768 2.417553 10.092141 29 C 9.312817 4.943828 10.918472 2.418305 9.024424 30 C 10.181312 5.202190 12.082172 2.792498 10.010691 31 C 11.436604 6.605410 13.347096 4.219186 11.124039 32 H 4.767347 4.221306 4.829485 5.677520 5.908323 33 H 3.238309 3.780992 6.088312 4.662190 3.880041 34 H 2.642332 4.406376 5.187462 5.937641 4.126722 35 H 6.316108 4.846490 5.701576 4.826161 6.494171 36 H 5.972450 5.788613 4.296657 6.344202 6.424801 37 H 6.863816 4.692744 5.909573 5.329485 7.510079 38 H 3.744412 5.590436 5.040295 5.599657 3.221450 39 H 4.668024 7.182962 3.362981 7.318977 4.213231 40 H 4.590017 8.502952 2.156413 9.959696 5.817726 41 H 5.635105 9.354000 2.137026 9.740811 5.273935 42 H 1.077115 6.822416 4.895903 8.238606 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441054 44 H 3.128030 8.504417 5.727311 8.732720 1.077061 45 H 9.000411 2.719283 11.276684 2.156618 9.517775 46 H 7.565640 4.027282 8.792260 2.139469 7.354190 47 H 10.826310 5.055449 13.115513 3.397027 10.980743 48 H 9.686717 5.882198 11.069722 3.398080 9.185992 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702893 5.016367 6.812737 6.247570 7.052049 34 H 6.926227 6.456421 8.163933 7.768424 8.540135 35 H 6.178339 4.575619 7.103831 5.757319 6.927430 36 H 7.654059 6.268870 8.694935 7.498390 8.630630 37 H 6.517175 5.458821 7.590537 6.699458 7.673545 38 H 6.893240 5.305133 7.759356 6.383510 7.540674 39 H 8.694848 6.926544 9.576436 7.997226 9.270037 40 H 11.122621 10.213106 12.353224 11.537715 12.547855 41 H 11.112815 9.388837 12.037329 10.458815 11.743700 42 H 9.189166 8.637886 10.351418 9.863977 10.662947 43 H 2.908253 4.307754 4.241242 5.305488 5.281394 44 H 9.823998 8.502855 10.603620 9.387330 10.406499 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370323 3.318741 0.000000 34 H 9.910133 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246084 4.686577 0.000000 36 H 9.899818 2.502467 4.719875 4.512883 1.770736 37 H 8.970868 2.478177 4.894822 4.821652 1.768291 38 H 8.713545 4.021779 2.544964 3.482255 3.454438 39 H 10.416548 4.278557 4.487974 4.651806 3.448766 40 H 13.901125 4.516159 6.118425 4.701612 6.455983 41 H 12.881680 5.766118 6.551619 6.204148 5.486879 42 H 11.964214 4.685927 3.630316 2.540548 6.708147 43 H 6.614304 5.154664 4.596271 5.166264 5.904623 44 H 11.432599 6.842594 4.767228 5.174700 7.102947 45 H 4.570280 6.834515 5.858877 6.894053 6.664695 46 H 4.584586 5.546179 4.578813 5.999506 3.685694 47 H 2.667728 8.937565 7.673767 8.976752 8.131355 48 H 2.667348 8.015275 6.767194 8.330989 5.952919 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935392 4.792732 0.000000 39 H 3.061813 4.609115 2.381026 0.000000 40 H 4.977617 6.181686 5.966469 4.938707 0.000000 41 H 4.436657 6.201679 4.705754 2.493301 4.286134 42 H 6.206928 6.988940 4.556933 5.337532 4.233902 43 H 6.830303 5.665766 6.565521 8.234419 9.341184 44 H 7.102128 8.264602 3.738328 4.569014 6.585353 45 H 7.989617 6.769761 7.381897 9.192468 11.158714 46 H 5.410864 4.803011 4.450110 5.924923 9.460823 47 H 9.690208 8.521562 8.767007 10.624907 13.251731 48 H 7.718281 7.075604 6.509089 7.981493 11.877614 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392878 7.468911 0.000000 44 H 5.468202 4.156292 9.291940 0.000000 45 H 11.550356 9.158263 2.244297 10.207687 0.000000 46 H 8.378547 8.120899 4.776527 7.797396 4.282076 47 H 13.082077 11.137480 4.688805 11.499803 2.448287 48 H 10.402349 10.322889 6.323707 9.440899 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006427409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608265880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2388 762. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000536 -0.000003299 -0.000002081 2 9 0.000000404 -0.000003319 -0.000000754 3 9 0.000000316 0.000000028 -0.000000424 4 8 -0.000000143 0.000001340 0.000000637 5 7 -0.000000314 -0.000001863 0.000002699 6 7 0.000000493 0.000000187 -0.000001366 7 7 -0.000000707 0.000000134 0.000003624 8 7 -0.000000647 -0.000002152 0.000005022 9 7 -0.000000420 0.000004816 0.000000342 10 6 0.000000321 -0.000000285 -0.000000158 11 6 0.000000413 -0.000000524 -0.000001838 12 6 -0.000000129 -0.000001867 0.000001398 13 6 0.000000168 -0.000000098 -0.000000181 14 6 0.000000630 0.000000905 -0.000003136 15 6 0.000000494 -0.000001047 -0.000001613 16 6 -0.000000021 -0.000001880 -0.000000162 17 6 -0.000000387 0.000001389 -0.000000206 18 6 0.000000123 -0.000000664 -0.000001485 19 6 0.000000264 -0.000001676 -0.000000708 20 6 -0.000000130 0.000001449 0.000000186 21 6 -0.000001095 -0.000002536 0.000003963 22 6 0.000000644 -0.000002503 -0.000001656 23 6 -0.000000018 0.000000016 -0.000000776 24 6 0.000000279 0.000000506 -0.000000904 25 6 -0.000001307 -0.000000868 0.000005379 26 6 0.000000197 -0.000000234 -0.000001064 27 6 -0.000000043 0.000002362 -0.000000611 28 6 0.000000040 0.000000848 -0.000000578 29 6 -0.000000261 0.000003456 -0.000000231 30 6 -0.000000168 0.000002732 -0.000000297 31 6 -0.000000189 0.000003928 0.000000113 32 1 0.000000545 -0.000001811 -0.000002323 33 1 -0.000000238 -0.000001596 0.000001656 34 1 -0.000000007 -0.000003255 0.000000848 35 1 0.000000436 0.000002237 -0.000002596 36 1 0.000000588 0.000001345 -0.000003179 37 1 0.000000898 0.000000748 -0.000004410 38 1 -0.000000577 0.000001412 0.000001956 39 1 -0.000000253 0.000002583 0.000000523 40 1 0.000000396 -0.000002909 -0.000000995 41 1 -0.000000201 0.000002748 0.000000302 42 1 -0.000000379 -0.000004264 0.000003127 43 1 0.000000616 -0.000003407 -0.000001700 44 1 -0.000001327 0.000000362 0.000006230 45 1 0.000000402 -0.000001624 -0.000001374 46 1 -0.000000075 0.000002889 -0.000000533 47 1 0.000000166 0.000000342 -0.000000733 48 1 -0.000000336 0.000004914 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 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 0.000000463 RMS 0.000000084 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 21 88 DE= 0.00D+00 DEPred=-1.31D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00277 0.00306 0.00461 0.00635 Eigenvalues --- 0.00830 0.00991 0.01337 0.01492 0.01611 Eigenvalues --- 0.01701 0.01872 0.01979 0.02123 0.02134 Eigenvalues --- 0.02181 0.02191 0.02210 0.02232 0.02237 Eigenvalues --- 0.02245 0.02254 0.02259 0.02286 0.02289 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02794 0.02826 0.03294 0.04059 Eigenvalues --- 0.04922 0.05079 0.05248 0.05444 0.05608 Eigenvalues --- 0.05672 0.05748 0.06028 0.06496 0.06610 Eigenvalues --- 0.07562 0.08255 0.08660 0.09364 0.12427 Eigenvalues --- 0.14788 0.15340 0.15523 0.15889 0.15987 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16020 Eigenvalues --- 0.16023 0.16064 0.16092 0.16580 0.17275 Eigenvalues --- 0.18072 0.19805 0.20825 0.21857 0.22158 Eigenvalues --- 0.22723 0.22829 0.23093 0.23912 0.24035 Eigenvalues --- 0.24263 0.24556 0.24782 0.24988 0.25070 Eigenvalues --- 0.25255 0.25911 0.26832 0.27087 0.27926 Eigenvalues --- 0.28586 0.29490 0.29864 0.30404 0.32259 Eigenvalues --- 0.33227 0.33451 0.34417 0.34685 0.34966 Eigenvalues --- 0.35003 0.35057 0.35395 0.35412 0.35751 Eigenvalues --- 0.35934 0.35952 0.35985 0.36026 0.36062 Eigenvalues --- 0.36150 0.36311 0.36490 0.36566 0.36861 Eigenvalues --- 0.37461 0.41401 0.42328 0.42657 0.43044 Eigenvalues --- 0.43773 0.45135 0.45620 0.46273 0.47056 Eigenvalues --- 0.47300 0.47515 0.47967 0.48210 0.48489 Eigenvalues --- 0.48836 0.49930 0.50084 0.51886 0.52689 Eigenvalues --- 0.53557 0.53820 0.56246 0.57535 0.61763 Eigenvalues --- 0.65753 0.67642 1.28302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.02732769D-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: 0.08249 0.91751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.927676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564386 2.599748 2 9 0 -3.557550 -0.955299 1.729930 3 9 0 -6.923245 -0.957187 -1.512697 4 8 0 -0.782803 0.323091 -1.210248 5 7 0 -2.190546 1.985938 0.815595 6 7 0 1.565209 -1.041315 0.233668 7 7 0 -1.982720 2.729263 -0.292255 8 7 0 -3.806382 3.454610 0.811071 9 7 0 8.667091 0.760910 -1.745549 10 6 0 -1.503990 -0.181541 -0.113310 11 6 0 -0.863009 -1.542947 0.272746 12 6 0 -1.380967 0.814010 1.059722 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774516 -2.470680 -0.935645 15 6 0 0.493456 -1.360926 0.887023 16 6 0 -3.929609 -0.773153 0.442980 17 6 0 -3.407210 -0.213269 -1.795954 18 6 0 2.658374 -0.932559 1.061919 19 6 0 -5.260545 -0.969095 0.133829 20 6 0 -4.733947 -0.399380 -2.159468 21 6 0 -3.286346 2.421596 1.449608 22 6 0 2.399051 -1.179730 2.382775 23 6 0 -5.637135 -0.774501 -1.182895 24 6 0 3.955786 -0.572925 0.480536 25 6 0 -2.976774 3.597027 -0.247076 26 6 0 5.120958 -0.528561 1.253772 27 6 0 4.037075 -0.265630 -0.881590 28 6 0 6.333034 -0.185179 0.687665 29 6 0 5.244452 0.078373 -1.459398 30 6 0 6.401139 0.120777 -0.675779 31 6 0 7.651165 0.474093 -1.265732 32 1 0 -1.516322 -1.984650 1.025798 33 1 0 -0.338647 1.115813 1.145256 34 1 0 -1.705257 0.377019 1.998947 35 1 0 -0.101527 -2.047655 -1.677056 36 1 0 -1.756196 -2.607067 -1.386132 37 1 0 -0.393829 -3.444348 -0.632709 38 1 0 -1.026851 1.259198 -1.300694 39 1 0 -2.679465 0.074650 -2.539644 40 1 0 -5.971753 -1.258824 0.891611 41 1 0 -5.066911 -0.258251 -3.176688 42 1 0 -3.653770 1.967943 2.354802 43 1 0 3.073764 -1.158469 3.221043 44 1 0 -3.098789 4.356364 -1.001120 45 1 0 5.085993 -0.768532 2.306836 46 1 0 3.137360 -0.300014 -1.477275 47 1 0 7.227817 -0.154570 1.292067 48 1 0 5.298345 0.314853 -2.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941219 3.369804 6.039981 2.975036 0.000000 6 N 2.557699 5.337495 8.666644 3.075656 4.858867 7 N 5.852269 4.488354 6.283963 2.841158 1.350206 8 N 7.008609 4.511487 5.880365 4.799392 2.183563 9 N 9.328481 12.824436 15.686449 9.475164 11.222675 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543386 2.883946 6.361708 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140887 6.358500 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251757 9.921526 4.310579 5.664832 19 C 6.520936 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101265 2.349997 4.127291 4.583627 21 C 5.785902 3.399346 5.780871 4.212634 1.338862 22 C 1.710311 5.996471 10.105911 5.029162 5.791537 23 C 7.462317 3.583562 1.340232 4.976947 4.846954 24 C 3.971400 7.626100 11.066795 5.110364 6.666141 25 C 6.972026 4.996952 6.157703 4.057076 2.083995 26 C 4.692373 8.702030 12.365270 6.453766 7.744210 27 C 4.963142 8.060645 11.000235 4.866809 6.836172 28 C 6.063411 9.975122 13.459812 7.382110 8.796677 29 C 6.277318 9.418892 12.211801 6.037364 8.005847 30 C 6.748412 10.301497 13.394090 7.206636 8.917402 31 C 8.171193 11.689843 14.646603 8.435502 10.172358 32 H 2.788439 2.392065 6.060896 3.296001 4.032906 33 H 3.236831 3.872038 7.397228 2.524694 2.072516 34 H 3.184699 2.297483 6.429553 3.339576 2.055346 35 H 4.386816 4.974423 6.910280 2.510474 5.181426 36 H 4.820696 3.960184 5.425543 3.092613 5.111942 37 H 3.909467 4.667607 7.042274 3.831247 5.900320 38 H 5.131442 4.526933 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408159 42 H 5.648171 2.990831 5.848368 4.863905 2.123795 43 H 2.442501 6.799928 11.062956 6.058421 6.586837 44 H 7.925252 5.990230 6.566735 4.655622 3.121582 45 H 4.421344 8.664786 12.603421 6.928512 7.922052 46 H 4.892424 7.452340 10.082108 3.978346 6.234533 47 H 6.760322 10.823910 14.448649 8.405936 9.670281 48 H 7.097916 9.901294 12.328192 6.218959 8.363616 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589602 10.927257 13.014602 0.000000 10 C 3.206179 2.955332 4.401940 10.344240 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578344 2.420361 3.594055 10.432442 1.543457 13 C 4.636145 3.281024 4.147213 11.760404 1.526419 14 C 2.980720 5.377092 6.881300 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505338 4.074048 4.245545 12.877106 2.557947 17 C 5.434149 3.598442 4.517660 12.113641 2.540580 18 C 1.375804 6.064856 7.816856 6.845027 4.389814 19 C 6.826866 4.960195 4.705572 14.159944 3.846170 20 C 6.768940 4.565539 4.953556 13.457542 3.829731 21 C 6.083408 2.197314 1.321092 12.484053 3.520771 22 C 2.309352 6.452590 7.902832 7.752256 4.739256 23 C 7.345175 5.140463 5.021248 14.397394 4.310279 24 C 2.448508 6.838677 8.751088 5.378752 5.505904 25 C 6.509604 1.320303 1.352112 12.077607 4.057655 26 C 3.734552 7.966546 9.785654 4.820137 6.773424 27 C 2.820570 6.749417 8.844495 4.820504 5.594705 28 C 4.865310 8.866002 10.773628 3.501919 7.877850 29 C 4.202024 7.785978 9.923286 3.501742 6.886289 30 C 5.056063 8.788650 10.840601 2.586256 7.930878 31 C 6.448529 9.942092 12.019649 1.159567 9.250664 32 H 3.318612 4.916887 5.905593 10.905062 2.132821 33 H 3.018089 2.715260 4.196050 9.464990 2.150614 34 H 3.977918 3.295398 3.911181 11.034230 2.194112 35 H 2.727929 5.317472 7.084605 9.207682 2.809730 36 H 4.013360 5.451999 6.765714 10.959806 2.750793 37 H 3.219163 6.383883 7.831069 10.051015 3.485419 38 H 3.790172 2.022802 4.123733 9.716928 1.926986 39 H 5.191714 3.547278 4.890947 11.394993 2.708223 40 H 7.568751 5.763572 5.187656 15.010986 4.704393 41 H 7.498583 5.172759 5.592539 13.845926 4.699424 42 H 6.386907 3.221634 2.148621 13.041220 3.915790 43 H 3.348711 7.281878 8.626985 7.722458 5.747010 44 H 7.239648 2.096558 2.144267 12.325477 4.891233 45 H 4.094918 8.304007 9.957237 5.620078 7.044823 46 H 2.438958 6.065971 8.218836 5.636973 4.839066 47 H 5.828521 9.780621 11.619426 3.483780 8.844222 48 H 4.828578 7.985696 10.188136 3.483552 7.229989 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850050 5.816301 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994422 5.376884 22 C 3.901946 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919847 5.544364 6.993955 5.289877 3.574060 25 C 5.581896 3.464031 3.998313 6.491621 6.157108 26 C 6.148109 6.641926 8.275845 6.581944 4.716048 27 C 5.193732 5.855723 7.017952 5.293069 4.109124 28 C 7.334762 7.787337 9.377851 7.640414 5.960101 29 C 6.552105 7.126241 8.283893 6.557436 5.490832 30 C 7.512357 8.003356 9.385772 7.633689 6.287965 31 C 8.884060 9.332882 10.683607 8.931559 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517176 1.086993 2.720313 36 H 2.163795 4.222175 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756185 3.736642 39 H 3.718288 3.897203 2.125170 3.560947 4.885729 40 H 5.153930 5.039863 3.415770 5.640810 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859095 3.758298 6.230451 5.516814 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436095 4.443675 4.779937 7.212146 7.011185 45 H 6.334655 6.773573 8.533618 6.910612 4.843366 46 H 4.539868 5.300253 6.186446 4.506432 3.702117 47 H 8.272126 8.666215 10.353244 8.623480 6.853537 48 H 7.012097 7.590839 8.540845 6.864714 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182200 6.836692 4.138299 4.804049 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715275 1.466499 9.231354 9.083568 25 C 4.525765 4.135536 7.347483 5.119587 4.766149 26 C 9.090103 9.062554 2.502867 10.451026 10.430055 27 C 8.091979 7.500412 2.474437 9.379322 8.864632 28 C 10.282385 10.051941 3.768524 11.633243 11.429354 29 C 9.407845 8.663116 3.750576 10.676634 10.014330 30 C 10.429529 9.877757 4.258802 11.740449 11.245534 31 C 11.772410 11.092396 5.685472 13.067280 12.448001 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631102 5.440120 5.704006 34 H 2.948164 4.200757 4.651268 4.234473 5.202709 35 H 4.557754 3.782412 4.045056 5.572975 4.940531 36 H 3.381215 2.936676 5.318398 4.156164 3.786678 37 H 4.560058 4.568750 4.300790 5.513563 5.517196 38 H 3.949286 2.842455 4.895572 4.994729 4.151017 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353320 4.695450 7.065948 4.017541 5.210531 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393295 4.648487 8.085404 5.858481 5.160680 45 H 9.206251 9.448581 2.733140 10.574168 10.794228 46 H 7.338480 6.552898 2.660272 8.577186 7.901439 47 H 11.206772 11.074435 4.640910 12.568378 12.452181 48 H 9.750480 8.750919 4.615154 10.960841 10.063868 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761441 8.801051 0.000000 24 C 7.896501 2.531827 9.738161 0.000000 25 C 2.087154 7.657220 5.202263 8.122703 0.000000 26 C 8.912045 3.017855 11.033332 1.399103 9.211205 27 C 8.141755 3.764941 9.692269 1.398724 8.032235 28 C 9.995415 4.397585 12.129768 2.417553 10.092143 29 C 9.312762 4.943827 10.918461 2.418304 9.024367 30 C 10.181277 5.202190 12.082166 2.792497 10.010661 31 C 11.436564 6.605409 13.347089 4.219186 11.124004 32 H 4.767348 4.221306 4.829481 5.677521 5.908321 33 H 3.238307 3.780999 6.088313 4.662171 3.880043 34 H 2.642331 4.406374 5.187464 5.937623 4.126721 35 H 6.316115 4.846484 5.701585 4.826160 6.494176 36 H 5.972456 5.788611 4.296661 6.344203 6.424799 37 H 6.863818 4.692741 5.909572 5.329497 7.510079 38 H 3.744416 5.590448 5.040291 5.599654 3.221452 39 H 4.668040 7.182965 3.362981 7.318975 4.213241 40 H 4.590017 8.502951 2.156412 9.959692 5.817714 41 H 5.635123 9.354001 2.137026 9.740810 5.273943 42 H 1.077115 6.822409 4.895920 8.238581 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441066 44 H 3.128030 8.504429 5.727304 8.732709 1.077061 45 H 9.000434 2.719284 11.276690 2.156617 9.517814 46 H 7.565567 4.027280 8.792244 2.139469 7.354111 47 H 10.826314 5.055450 13.115515 3.397027 10.980761 48 H 9.686643 5.882197 11.069707 3.398080 9.185911 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492686 8.367459 33 H 5.702896 5.016317 6.812731 6.247519 7.052019 34 H 6.926224 6.456383 8.163924 7.768385 8.540110 35 H 6.178329 4.575632 7.103823 5.757332 6.927432 36 H 7.654053 6.268881 8.694930 7.498401 8.630634 37 H 6.517170 5.458856 7.590538 6.699493 7.673563 38 H 6.893253 5.305101 7.759363 6.383477 7.540660 39 H 8.694853 6.926531 9.576438 7.997212 9.270031 40 H 11.122620 10.213095 12.353222 11.537703 12.547847 41 H 11.112818 9.388828 12.037331 10.458806 11.743695 42 H 9.189160 8.637834 10.351403 9.863922 10.662909 43 H 2.908254 4.307752 4.241242 5.305486 5.281393 44 H 9.824015 8.502803 10.603626 9.387273 10.406472 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370290 3.318744 0.000000 34 H 9.910105 2.561288 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686576 0.000000 36 H 9.899822 2.502469 4.719873 4.512885 1.770736 37 H 8.970888 2.478176 4.894821 4.821650 1.768291 38 H 8.713528 4.021779 2.544967 3.482257 3.454439 39 H 10.416540 4.278551 4.487977 4.651808 3.448767 40 H 13.901116 4.516159 6.118425 4.701613 6.455994 41 H 12.881675 5.766111 6.551621 6.204151 5.486885 42 H 11.964172 4.685929 3.630313 2.540546 6.708154 43 H 6.614303 5.154664 4.596280 5.166264 5.904616 44 H 11.432565 6.842591 4.767230 5.174699 7.102951 45 H 4.570281 6.834513 5.858902 6.894067 6.664676 46 H 4.584586 5.546182 4.578739 5.999453 3.685723 47 H 2.667728 8.937564 7.673773 8.976752 8.131343 48 H 2.667347 8.015278 6.767129 8.330940 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792731 0.000000 39 H 3.061800 4.609108 2.381026 0.000000 40 H 4.977630 6.181691 5.966465 4.938707 0.000000 41 H 4.436650 6.201673 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337549 4.233910 43 H 6.830301 5.665761 6.565536 8.234424 9.341183 44 H 7.102123 8.264601 3.738329 4.569022 6.585338 45 H 7.989603 6.769739 7.381925 9.192478 11.158718 46 H 5.410886 4.803064 4.450053 5.924900 9.460807 47 H 9.690200 8.521555 8.767022 10.624913 13.251731 48 H 7.718299 7.075652 6.509039 7.981473 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392880 7.468905 0.000000 44 H 5.468206 4.156292 9.291955 0.000000 45 H 11.550363 9.158277 2.244301 10.207731 0.000000 46 H 8.378533 8.120830 4.776524 7.797315 4.282076 47 H 13.082082 11.137477 4.688807 11.499826 2.448288 48 H 10.402335 10.322818 6.323705 9.440814 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010851251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612689755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000637 -0.000003228 -0.000002041 2 9 0.000000401 -0.000003344 -0.000000776 3 9 0.000000067 0.000000008 -0.000000561 4 8 -0.000000238 0.000001426 0.000000597 5 7 -0.000000700 -0.000001761 0.000003174 6 7 0.000000316 0.000000149 -0.000001365 7 7 -0.000000727 -0.000000164 0.000003915 8 7 -0.000000814 -0.000002267 0.000005103 9 7 -0.000000493 0.000004771 0.000000422 10 6 -0.000000036 -0.000000417 0.000000095 11 6 0.000000388 -0.000000542 -0.000001915 12 6 -0.000000129 -0.000001858 0.000001347 13 6 0.000000030 -0.000000220 -0.000000095 14 6 0.000000606 0.000001014 -0.000003052 15 6 0.000000522 -0.000001057 -0.000001732 16 6 0.000000246 -0.000001706 -0.000000679 17 6 -0.000000073 0.000001414 0.000000213 18 6 0.000000313 -0.000000633 -0.000001366 19 6 0.000000211 -0.000001707 -0.000000756 20 6 -0.000000145 0.000001496 0.000000000 21 6 -0.000000515 -0.000002911 0.000003586 22 6 0.000000507 -0.000002542 -0.000001613 23 6 0.000000175 -0.000000072 -0.000000253 24 6 0.000000174 0.000000499 -0.000001049 25 6 -0.000001264 -0.000000437 0.000005131 26 6 0.000000215 -0.000000184 -0.000001067 27 6 -0.000000052 0.000002310 -0.000000503 28 6 0.000000035 0.000000895 -0.000000648 29 6 -0.000000207 0.000003426 -0.000000221 30 6 -0.000000178 0.000002718 -0.000000250 31 6 -0.000000059 0.000003978 -0.000000045 32 1 0.000000639 -0.000001813 -0.000002343 33 1 -0.000000247 -0.000001622 0.000001621 34 1 0.000000044 -0.000003156 0.000000780 35 1 0.000000405 0.000002206 -0.000002583 36 1 0.000000600 0.000001322 -0.000003194 37 1 0.000000920 0.000000717 -0.000004435 38 1 -0.000000482 0.000001453 0.000001882 39 1 -0.000000270 0.000002609 0.000000454 40 1 0.000000447 -0.000002917 -0.000001018 41 1 -0.000000248 0.000002772 0.000000234 42 1 -0.000000393 -0.000004181 0.000003033 43 1 0.000000586 -0.000003390 -0.000001695 44 1 -0.000001371 0.000000451 0.000006198 45 1 0.000000403 -0.000001602 -0.000001329 46 1 -0.000000074 0.000002861 -0.000000551 47 1 0.000000154 0.000000372 -0.000000720 48 1 -0.000000326 0.000004864 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 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 0.000000154 RMS 0.000000033 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= -5.46D-12 DEPred=-2.93D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00200 0.00329 0.00352 0.00590 Eigenvalues --- 0.00812 0.00995 0.01313 0.01472 0.01611 Eigenvalues --- 0.01724 0.01872 0.01977 0.02123 0.02132 Eigenvalues --- 0.02181 0.02190 0.02208 0.02231 0.02238 Eigenvalues --- 0.02247 0.02253 0.02259 0.02280 0.02287 Eigenvalues --- 0.02305 0.02316 0.02321 0.02335 0.02520 Eigenvalues --- 0.02550 0.02761 0.02811 0.03276 0.04061 Eigenvalues --- 0.04939 0.05154 0.05245 0.05383 0.05650 Eigenvalues --- 0.05677 0.05751 0.06025 0.06518 0.06632 Eigenvalues --- 0.07573 0.08225 0.08633 0.09407 0.12498 Eigenvalues --- 0.14756 0.15150 0.15559 0.15918 0.15989 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16020 Eigenvalues --- 0.16026 0.16068 0.16099 0.16576 0.17257 Eigenvalues --- 0.18158 0.19879 0.21012 0.21954 0.22174 Eigenvalues --- 0.22792 0.22947 0.23062 0.24008 0.24071 Eigenvalues --- 0.24284 0.24636 0.24761 0.24996 0.25080 Eigenvalues --- 0.25251 0.25886 0.27112 0.27172 0.27911 Eigenvalues --- 0.28661 0.29506 0.29892 0.30543 0.32333 Eigenvalues --- 0.33308 0.33494 0.34360 0.34717 0.34978 Eigenvalues --- 0.35020 0.35054 0.35411 0.35444 0.35786 Eigenvalues --- 0.35935 0.35947 0.35989 0.36031 0.36075 Eigenvalues --- 0.36156 0.36368 0.36507 0.36562 0.36850 Eigenvalues --- 0.38006 0.41325 0.42260 0.42634 0.43047 Eigenvalues --- 0.43775 0.45088 0.45761 0.46506 0.47003 Eigenvalues --- 0.47196 0.47494 0.47971 0.48233 0.48429 Eigenvalues --- 0.48694 0.49719 0.50154 0.51683 0.52820 Eigenvalues --- 0.53623 0.53826 0.56056 0.57374 0.61718 Eigenvalues --- 0.65759 0.66639 1.28332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.40722658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74737 0.25263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 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3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 -0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.039996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564386 2.599745 2 9 0 -3.557549 -0.955301 1.729929 3 9 0 -6.923247 -0.957187 -1.512696 4 8 0 -0.782804 0.323093 -1.210249 5 7 0 -2.190546 1.985937 0.815597 6 7 0 1.565209 -1.041314 0.233666 7 7 0 -1.982721 2.729264 -0.292252 8 7 0 -3.806381 3.454610 0.811077 9 7 0 8.667095 0.760904 -1.745546 10 6 0 -1.503990 -0.181540 -0.113311 11 6 0 -0.863008 -1.542947 0.272742 12 6 0 -1.380967 0.814009 1.059722 13 6 0 -2.968603 -0.394068 -0.487073 14 6 0 -0.774516 -2.470678 -0.935650 15 6 0 0.493456 -1.360926 0.887020 16 6 0 -3.929609 -0.773154 0.442980 17 6 0 -3.407212 -0.213267 -1.795954 18 6 0 2.658374 -0.932558 1.061917 19 6 0 -5.260545 -0.969096 0.133829 20 6 0 -4.733950 -0.399379 -2.159467 21 6 0 -3.286345 2.421595 1.449613 22 6 0 2.399049 -1.179730 2.382773 23 6 0 -5.637137 -0.774501 -1.182894 24 6 0 3.955786 -0.572924 0.480536 25 6 0 -2.976775 3.597028 -0.247071 26 6 0 5.120956 -0.528549 1.253775 27 6 0 4.037079 -0.265642 -0.881593 28 6 0 6.333033 -0.185168 0.687669 29 6 0 5.244457 0.078360 -1.459400 30 6 0 6.401141 0.120775 -0.675778 31 6 0 7.651168 0.474089 -1.265730 32 1 0 -1.516322 -1.984651 1.025795 33 1 0 -0.338647 1.115812 1.145255 34 1 0 -1.705256 0.377017 1.998947 35 1 0 -0.101528 -2.047650 -1.677061 36 1 0 -1.756195 -2.607065 -1.386136 37 1 0 -0.393827 -3.444346 -0.632716 38 1 0 -1.026852 1.259201 -1.300694 39 1 0 -2.679467 0.074653 -2.539644 40 1 0 -5.971752 -1.258826 0.891612 41 1 0 -5.066915 -0.258248 -3.176687 42 1 0 -3.653768 1.967941 2.354806 43 1 0 3.073762 -1.158469 3.221041 44 1 0 -3.098791 4.356365 -1.001113 45 1 0 5.085987 -0.768508 2.306841 46 1 0 3.137366 -0.300034 -1.477281 47 1 0 7.227813 -0.154549 1.292073 48 1 0 5.298353 0.314829 -2.512181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518643 4.240065 6.279779 0.000000 5 N 4.941216 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337495 8.666645 3.075657 4.858867 7 N 5.852267 4.488354 6.283964 2.841157 1.350206 8 N 7.008606 4.511488 5.880368 4.799393 2.183562 9 N 9.328481 12.824438 15.686453 9.475169 11.222679 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384911 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140888 6.358500 2.807246 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290741 16 C 5.210174 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251756 9.921526 4.310581 5.664831 19 C 6.520934 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101265 2.349997 4.127291 4.583627 21 C 5.785898 3.399346 5.780873 4.212635 1.338862 22 C 1.710311 5.996468 10.105909 5.029163 5.791534 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626099 11.066796 5.110366 6.666140 25 C 6.972024 4.996952 6.157704 4.057076 2.083995 26 C 4.692372 8.702027 12.365270 6.453765 7.744204 27 C 4.963142 8.060648 11.000239 4.866816 6.836181 28 C 6.063410 9.975120 13.459813 7.382111 8.796673 29 C 6.277319 9.418895 12.211806 6.037371 8.005856 30 C 6.748412 10.301498 13.394093 7.206640 8.917404 31 C 8.171194 11.689844 14.646607 8.435506 10.172361 32 H 2.788438 2.392065 6.060895 3.296001 4.032906 33 H 3.236829 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974423 6.910280 2.510473 5.181425 36 H 4.820696 3.960185 5.425545 3.092613 5.111943 37 H 3.909468 4.667609 7.042276 3.831246 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478961 4.486533 2.329451 3.892261 40 H 6.938964 2.573574 2.603272 5.817686 4.983150 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648168 2.990832 5.848370 4.863905 2.123796 43 H 2.442501 6.799925 11.062955 6.058421 6.586835 44 H 7.925249 5.990230 6.566736 4.655622 3.121582 45 H 4.421344 8.664781 12.603419 6.928509 7.922039 46 H 4.892424 7.452345 10.082114 3.978357 6.234548 47 H 6.760322 10.823906 14.448648 8.405935 9.670273 48 H 7.097917 9.901299 12.328199 6.218968 8.363630 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589602 10.927264 13.014607 0.000000 10 C 3.206180 2.955332 4.401941 10.344244 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578344 2.420361 3.594055 10.432445 1.543457 13 C 4.636145 3.281024 4.147214 11.760407 1.526419 14 C 2.980720 5.377092 6.881301 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505338 4.074049 4.245547 12.877109 2.557947 17 C 5.434150 3.598442 4.517662 12.113647 2.540580 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960196 4.705574 14.159947 3.846170 20 C 6.768941 4.565540 4.953559 13.457547 3.829731 21 C 6.083407 2.197314 1.321092 12.484057 3.520771 22 C 2.309352 6.452589 7.902828 7.752256 4.739255 23 C 7.345176 5.140463 5.021251 14.397399 4.310279 24 C 2.448508 6.838678 8.751087 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077613 4.057655 26 C 3.734553 7.966540 9.785646 4.820137 6.773422 27 C 2.820569 6.749428 8.844505 4.820504 5.594710 28 C 4.865310 8.865998 10.773622 3.501919 7.877850 29 C 4.202024 7.785989 9.923296 3.501742 6.886294 30 C 5.056063 8.788654 10.840604 2.586256 7.930880 31 C 6.448529 9.942097 12.019653 1.159566 9.250667 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018088 2.715260 4.196050 9.464992 2.150613 34 H 3.977917 3.295398 3.911182 11.034232 2.194112 35 H 2.727931 5.317471 7.084605 9.207683 2.809729 36 H 4.013361 5.452001 6.765716 10.959807 2.750793 37 H 3.219162 6.383883 7.831070 10.051011 3.485419 38 H 3.790173 2.022801 4.123734 9.716934 1.926986 39 H 5.191715 3.547279 4.890949 11.394999 2.708223 40 H 7.568751 5.763573 5.187658 15.010988 4.704393 41 H 7.498584 5.172760 5.592541 13.845933 4.699424 42 H 6.386907 3.221634 2.148621 13.041223 3.915790 43 H 3.348711 7.281877 8.626981 7.722458 5.747009 44 H 7.239649 2.096558 2.144267 12.325486 4.891234 45 H 4.094918 8.303995 9.957221 5.620078 7.044819 46 H 2.438957 6.065990 8.218853 5.636973 4.839074 47 H 5.828521 9.780613 11.619416 3.483780 8.844220 48 H 4.828578 7.985713 10.188152 3.483552 7.229996 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838857 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400769 5.861076 4.259204 2.213810 19 C 4.436996 4.368966 2.443190 4.850051 5.816301 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376883 22 C 3.901945 4.473698 6.137179 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155893 6.497123 24 C 4.919848 5.544364 6.993956 5.289878 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641921 8.275844 6.581947 4.716048 27 C 5.193732 5.855730 7.017957 5.293066 4.109124 28 C 7.334762 7.787334 9.377851 7.640417 5.960101 29 C 6.552105 7.126247 8.283898 6.557434 5.490832 30 C 7.512358 8.003357 9.385775 7.633689 6.287965 31 C 8.884060 9.332884 10.683611 8.931559 7.696392 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756185 3.736642 39 H 3.718288 3.897203 2.125170 3.560947 4.885730 40 H 5.153930 5.039863 3.415770 5.640810 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758299 6.230452 5.516813 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011184 45 H 6.334656 6.773563 8.533615 6.910617 4.843366 46 H 4.539868 5.300264 6.186453 4.506426 3.702116 47 H 8.272126 8.666209 10.353242 8.623483 6.853537 48 H 7.012097 7.590849 8.540852 6.864709 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743599 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182202 6.836690 4.138301 4.804051 22 C 6.631743 7.218620 1.368577 7.985706 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715277 1.466499 9.231355 9.083570 25 C 4.525766 4.135537 7.347483 5.119588 4.766150 26 C 9.090101 9.062554 2.502867 10.451025 10.430056 27 C 8.091983 7.500417 2.474437 9.379325 8.864637 28 C 10.282384 10.051942 3.768524 11.633242 11.429355 29 C 9.407848 8.663122 3.750576 10.676638 10.014336 30 C 10.429531 9.877760 4.258803 11.740451 11.245538 31 C 11.772413 11.092401 5.685472 13.067283 12.448006 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631101 5.440120 5.704005 34 H 2.948164 4.200758 4.651266 4.234473 5.202709 35 H 4.557754 3.782412 4.045058 5.572975 4.940530 36 H 3.381217 2.936677 5.318398 4.156165 3.786679 37 H 4.560060 4.568750 4.300789 5.513565 5.517197 38 H 3.949287 2.842456 4.895572 4.994729 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353322 4.695452 7.065946 4.017543 5.210533 43 H 7.544091 8.250253 2.210294 8.889737 9.512437 44 H 5.393295 4.648488 8.085403 5.858482 5.160681 45 H 9.206247 9.448579 2.733140 10.574164 10.794227 46 H 7.338486 6.552906 2.660272 8.577192 7.901446 47 H 11.206770 11.074435 4.640910 12.568377 12.452182 48 H 9.750486 8.750927 4.615154 10.960847 10.063876 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761443 8.801050 0.000000 24 C 7.896500 2.531827 9.738162 0.000000 25 C 2.087154 7.657218 5.202264 8.122704 0.000000 26 C 8.912037 3.017855 11.033331 1.399103 9.211198 27 C 8.141763 3.764941 9.692273 1.398723 8.032246 28 C 9.995409 4.397585 12.129768 2.417553 10.092139 29 C 9.312770 4.943827 10.918466 2.418304 9.024379 30 C 10.181279 5.202190 12.082169 2.792497 10.010666 31 C 11.436567 6.605410 13.347092 4.219186 11.124010 32 H 4.767348 4.221305 4.829481 5.677521 5.908321 33 H 3.238307 3.780997 6.088313 4.662170 3.880042 34 H 2.642331 4.406371 5.187465 5.937622 4.126722 35 H 6.316114 4.846486 5.701585 4.826162 6.494175 36 H 5.972458 5.788611 4.296662 6.344204 6.424800 37 H 6.863819 4.692741 5.909574 5.329496 7.510079 38 H 3.744417 5.590448 5.040292 5.599655 3.221452 39 H 4.668041 7.182966 3.362981 7.318977 4.213242 40 H 4.590019 8.502949 2.156412 9.959692 5.817715 41 H 5.635125 9.354001 2.137026 9.740812 5.273944 42 H 1.077115 6.822405 4.895922 8.238580 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441064 44 H 3.128030 8.504427 5.727306 8.732710 1.077061 45 H 9.000420 2.719284 11.276687 2.156618 9.517800 46 H 7.565582 4.027281 8.792251 2.139469 7.354130 47 H 10.826304 5.055450 13.115515 3.397027 10.980752 48 H 9.686657 5.882197 11.069714 3.398080 9.185929 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702890 5.016323 6.812726 6.247526 7.052020 34 H 6.926218 6.456387 8.163920 7.768389 8.540110 35 H 6.178334 4.575631 7.103827 5.757330 6.927434 36 H 7.654056 6.268880 8.694933 7.498400 8.630635 37 H 6.517173 5.458849 7.590540 6.699486 7.673560 38 H 6.893250 5.305109 7.759361 6.383485 7.540663 39 H 8.694853 6.926538 9.576440 7.997219 9.270036 40 H 11.122618 10.213098 12.353221 11.537707 12.547848 41 H 11.112819 9.388834 12.037333 10.458812 11.743700 42 H 9.189152 8.637841 10.351397 9.863929 10.662910 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824008 8.502815 10.603622 9.387286 10.406477 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370292 3.318744 0.000000 34 H 9.910106 2.561288 1.772633 0.000000 35 H 8.162883 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502469 4.719873 4.512885 1.770736 37 H 8.970885 2.478176 4.894820 4.821650 1.768291 38 H 8.713533 4.021779 2.544966 3.482257 3.454438 39 H 10.416546 4.278550 4.487977 4.651808 3.448766 40 H 13.901118 4.516159 6.118425 4.701613 6.455994 41 H 12.881681 5.766110 6.551621 6.204152 5.486884 42 H 11.964174 4.685929 3.630313 2.540546 6.708154 43 H 6.614303 5.154663 4.596279 5.166260 5.904618 44 H 11.432572 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834513 5.858890 6.894056 6.664683 46 H 4.584586 5.546181 4.578753 5.999462 3.685717 47 H 2.667728 8.937565 7.673766 8.976745 8.131349 48 H 2.667348 8.015277 6.767140 8.330947 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935385 4.792731 0.000000 39 H 3.061801 4.609108 2.381027 0.000000 40 H 4.977631 6.181693 5.966465 4.938707 0.000000 41 H 4.436651 6.201674 4.705753 2.493301 4.286134 42 H 6.206941 6.988945 4.556937 5.337550 4.233912 43 H 6.830301 5.665761 6.565535 8.234424 9.341180 44 H 7.102125 8.264602 3.738329 4.569023 6.585339 45 H 7.989608 6.769747 7.381918 9.192477 11.158714 46 H 5.410881 4.803052 4.450068 5.924909 9.460812 47 H 9.690204 8.521559 8.767019 10.624914 13.251729 48 H 7.718296 7.075641 6.509052 7.981482 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392879 7.468901 0.000000 44 H 5.468207 4.156292 9.291954 0.000000 45 H 11.550362 9.158263 2.244300 10.207717 0.000000 46 H 8.378540 8.120844 4.776525 7.797335 4.282076 47 H 13.082083 11.137467 4.688807 11.499817 2.448288 48 H 10.402344 10.322830 6.323706 9.440835 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009877053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611715575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003270 -0.000002063 2 9 0.000000400 -0.000003338 -0.000000841 3 9 0.000000073 0.000000007 -0.000000541 4 8 -0.000000255 0.000001400 0.000000631 5 7 -0.000000578 -0.000001692 0.000002990 6 7 0.000000254 0.000000116 -0.000001406 7 7 -0.000000899 -0.000000308 0.000003999 8 7 -0.000001104 -0.000002225 0.000005038 9 7 -0.000000380 0.000004831 0.000000358 10 6 -0.000000027 -0.000000299 0.000000054 11 6 0.000000424 -0.000000601 -0.000001849 12 6 -0.000000175 -0.000001778 0.000001341 13 6 0.000000007 -0.000000233 -0.000000134 14 6 0.000000598 0.000001015 -0.000003081 15 6 0.000000427 -0.000001035 -0.000001707 16 6 0.000000292 -0.000001699 -0.000000620 17 6 -0.000000068 0.000001397 0.000000235 18 6 0.000000345 -0.000000671 -0.000001339 19 6 0.000000285 -0.000001706 -0.000000661 20 6 -0.000000093 0.000001513 -0.000000008 21 6 -0.000000428 -0.000002942 0.000003644 22 6 0.000000512 -0.000002479 -0.000001611 23 6 0.000000092 -0.000000069 -0.000000368 24 6 0.000000194 0.000000493 -0.000000997 25 6 -0.000000965 -0.000000426 0.000005203 26 6 0.000000275 -0.000000201 -0.000001022 27 6 -0.000000012 0.000002352 -0.000000611 28 6 0.000000104 0.000000915 -0.000000759 29 6 -0.000000107 0.000003465 -0.000000198 30 6 -0.000000093 0.000002754 -0.000000296 31 6 -0.000000418 0.000003839 0.000000149 32 1 0.000000647 -0.000001806 -0.000002382 33 1 -0.000000261 -0.000001641 0.000001648 34 1 0.000000052 -0.000003143 0.000000767 35 1 0.000000411 0.000002196 -0.000002588 36 1 0.000000611 0.000001331 -0.000003185 37 1 0.000000912 0.000000722 -0.000004426 38 1 -0.000000503 0.000001417 0.000001888 39 1 -0.000000283 0.000002608 0.000000469 40 1 0.000000411 -0.000002919 -0.000001011 41 1 -0.000000244 0.000002766 0.000000227 42 1 -0.000000390 -0.000004185 0.000003070 43 1 0.000000601 -0.000003402 -0.000001683 44 1 -0.000001388 0.000000454 0.000006195 45 1 0.000000397 -0.000001623 -0.000001339 46 1 -0.000000083 0.000002879 -0.000000549 47 1 0.000000117 0.000000345 -0.000000722 48 1 -0.000000354 0.000004878 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 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 0.000000135 RMS 0.000000026 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= 1.27D-11 DEPred=-3.04D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00232 0.00331 0.00354 0.00624 Eigenvalues --- 0.00818 0.00993 0.01284 0.01477 0.01611 Eigenvalues --- 0.01727 0.01872 0.01978 0.02123 0.02132 Eigenvalues --- 0.02181 0.02190 0.02209 0.02231 0.02237 Eigenvalues --- 0.02245 0.02254 0.02259 0.02282 0.02286 Eigenvalues --- 0.02303 0.02317 0.02320 0.02334 0.02519 Eigenvalues --- 0.02549 0.02760 0.02811 0.03284 0.04040 Eigenvalues --- 0.04934 0.05099 0.05243 0.05417 0.05651 Eigenvalues --- 0.05679 0.05750 0.06034 0.06511 0.06614 Eigenvalues --- 0.07559 0.08236 0.08656 0.09403 0.12489 Eigenvalues --- 0.14818 0.15177 0.15512 0.15946 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16020 Eigenvalues --- 0.16031 0.16065 0.16094 0.16592 0.17294 Eigenvalues --- 0.18091 0.19905 0.20510 0.21888 0.22176 Eigenvalues --- 0.22726 0.22864 0.23076 0.23985 0.24101 Eigenvalues --- 0.24302 0.24530 0.24760 0.24991 0.25069 Eigenvalues --- 0.25255 0.25881 0.27030 0.27204 0.27785 Eigenvalues --- 0.28612 0.29492 0.29995 0.30345 0.32135 Eigenvalues --- 0.33306 0.33397 0.34346 0.34693 0.34980 Eigenvalues --- 0.35020 0.35050 0.35417 0.35470 0.35817 Eigenvalues --- 0.35934 0.35947 0.35985 0.36031 0.36070 Eigenvalues --- 0.36158 0.36359 0.36512 0.36576 0.36860 Eigenvalues --- 0.37820 0.41376 0.42237 0.42672 0.43043 Eigenvalues --- 0.43772 0.45096 0.45606 0.46406 0.46956 Eigenvalues --- 0.47179 0.47462 0.47966 0.48239 0.48423 Eigenvalues --- 0.48758 0.49601 0.50138 0.51793 0.52690 Eigenvalues --- 0.53638 0.53762 0.55913 0.57363 0.61518 Eigenvalues --- 0.65833 0.66383 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.02056512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.34804857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13793 D5 -2.88958 -0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -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 0.000275 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.147962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564386 2.599758 2 9 0 -3.557551 -0.955285 1.729935 3 9 0 -6.923242 -0.957194 -1.512698 4 8 0 -0.782800 0.323080 -1.210248 5 7 0 -2.190541 1.985942 0.815582 6 7 0 1.565207 -1.041316 0.233677 7 7 0 -1.982709 2.729263 -0.292271 8 7 0 -3.806377 3.454614 0.811042 9 7 0 8.667079 0.760930 -1.745554 10 6 0 -1.503988 -0.181544 -0.113308 11 6 0 -0.863010 -1.542949 0.272757 12 6 0 -1.380964 0.814014 1.059718 13 6 0 -2.968600 -0.394071 -0.487071 14 6 0 -0.774519 -2.470690 -0.935627 15 6 0 0.493455 -1.360926 0.887033 16 6 0 -3.929609 -0.773148 0.442983 17 6 0 -3.407206 -0.213282 -1.795955 18 6 0 2.658374 -0.932561 1.061925 19 6 0 -5.260544 -0.969091 0.133831 20 6 0 -4.733943 -0.399395 -2.159469 21 6 0 -3.286345 2.421603 1.449587 22 6 0 2.399053 -1.179732 2.382781 23 6 0 -5.637133 -0.774507 -1.182894 24 6 0 3.955783 -0.572925 0.480540 25 6 0 -2.976763 3.597027 -0.247101 26 6 0 5.120969 -0.528622 1.253759 27 6 0 4.037057 -0.265565 -0.881573 28 6 0 6.333043 -0.185234 0.687650 29 6 0 5.244431 0.078444 -1.459383 30 6 0 6.401131 0.120788 -0.675780 31 6 0 7.651154 0.474109 -1.265735 32 1 0 -1.516325 -1.984645 1.025813 33 1 0 -0.338644 1.115816 1.145250 34 1 0 -1.705256 0.377031 1.998946 35 1 0 -0.101531 -2.047670 -1.677041 36 1 0 -1.756199 -2.607080 -1.386112 37 1 0 -0.393832 -3.444356 -0.632684 38 1 0 -1.026844 1.259188 -1.300700 39 1 0 -2.679459 0.074630 -2.539645 40 1 0 -5.971754 -1.258813 0.891615 41 1 0 -5.066905 -0.258273 -3.176691 42 1 0 -3.653774 1.967954 2.354780 43 1 0 3.073768 -1.158467 3.221049 44 1 0 -3.098774 4.356360 -1.001148 45 1 0 5.086015 -0.768648 2.306811 46 1 0 3.137331 -0.299903 -1.477245 47 1 0 7.227835 -0.154673 1.292039 48 1 0 5.298312 0.314974 -2.512151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518647 4.240064 6.279778 0.000000 5 N 4.941229 3.369803 6.039984 2.975035 0.000000 6 N 2.557699 5.337494 8.666641 3.075651 4.858862 7 N 5.852278 4.488355 6.283970 2.841158 1.350206 8 N 7.008621 4.511483 5.880363 4.799389 2.183562 9 N 9.328480 12.824430 15.686436 9.475150 11.222654 10 C 3.786657 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344870 2.384912 3.809208 12 C 3.543395 2.883945 6.361709 2.398242 1.445140 13 C 4.970103 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140886 6.358496 2.807248 4.993338 15 C 1.743265 4.157605 7.805710 2.977129 4.290742 16 C 5.210182 1.351978 3.580559 3.719852 3.282646 17 C 6.197020 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251758 9.921525 4.310578 5.664832 19 C 6.520941 2.334078 2.340035 4.850408 4.315313 20 C 7.351555 4.101264 2.349997 4.127290 4.583629 21 C 5.785914 3.399341 5.780867 4.212632 1.338862 22 C 1.710312 5.996476 10.105913 5.029164 5.791544 23 C 7.462321 3.583561 1.340232 4.976946 4.846956 24 C 3.971400 7.626099 11.066791 5.110358 6.666135 25 C 6.972036 4.996952 6.157708 4.057075 2.083995 26 C 4.692374 8.702040 12.365273 6.453775 7.744237 27 C 4.963140 8.060630 11.000219 4.866780 6.836124 28 C 6.063411 9.975128 13.459812 7.382114 8.796695 29 C 6.277317 9.418877 12.211784 6.037336 8.005799 30 C 6.748411 10.301492 13.394081 7.206624 8.917386 31 C 8.171193 11.689837 14.646592 8.435488 10.172339 32 H 2.788439 2.392065 6.060896 3.296002 4.032905 33 H 3.236841 3.872038 7.397229 2.524693 2.072516 34 H 3.184709 2.297484 6.429555 3.339576 2.055346 35 H 4.386814 4.974421 6.910274 2.510474 5.181424 36 H 4.820693 3.960182 5.425540 3.092616 5.111943 37 H 3.909460 4.667608 7.042272 3.831247 5.900320 38 H 5.131447 4.526933 6.302762 0.971616 2.522105 39 H 6.390516 4.478960 4.486533 2.329451 3.892262 40 H 6.938971 2.573574 2.603272 5.817686 4.983151 41 H 8.298903 5.180632 2.589083 4.749572 5.408162 42 H 5.648185 2.990822 5.848359 4.863901 2.123795 43 H 2.442502 6.799933 11.062959 6.058423 6.586844 44 H 7.925261 5.990230 6.566742 4.655621 3.121583 45 H 4.421346 8.664806 12.603431 6.928533 7.922108 46 H 4.892420 7.452313 10.082084 3.978293 6.234450 47 H 6.760324 10.823922 14.448653 8.405948 9.670318 48 H 7.097914 9.901271 12.328168 6.218918 8.363543 6 7 8 9 10 6 N 0.000000 7 N 5.203997 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589600 10.927229 13.014577 0.000000 10 C 3.206176 2.955333 4.401938 10.344230 0.000000 11 C 2.479798 4.452502 5.824843 10.010196 1.553488 12 C 3.578340 2.420361 3.594055 10.432427 1.543457 13 C 4.636142 3.281028 4.147209 11.760392 1.526419 14 C 2.980722 5.377094 6.881297 10.012149 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505336 4.074052 4.245542 12.877097 2.557947 17 C 5.434145 3.598448 4.517657 12.113627 2.540579 18 C 1.375804 6.064853 7.816857 6.845026 4.389813 19 C 6.826864 4.960200 4.705569 14.159935 3.846170 20 C 6.768936 4.565546 4.953554 13.457528 3.829731 21 C 6.083404 2.197314 1.321092 12.484034 3.520768 22 C 2.309352 6.452595 7.902841 7.752256 4.739259 23 C 7.345172 5.140469 5.021246 14.397382 4.310279 24 C 2.448507 6.838667 8.751082 5.378751 5.505901 25 C 6.509598 1.320303 1.352112 12.077577 4.057655 26 C 3.734550 7.966571 9.785687 4.820137 6.773433 27 C 2.820570 6.749359 8.844441 4.820504 5.594683 28 C 4.865308 8.866017 10.773651 3.501918 7.877855 29 C 4.202024 7.785920 9.923229 3.501742 6.886267 30 C 5.056061 8.788628 10.840583 2.586256 7.930869 31 C 6.448527 9.942066 12.019627 1.159566 9.250654 32 H 3.318612 4.916888 5.905591 10.905061 2.132821 33 H 3.018084 2.715258 4.196051 9.464974 2.150613 34 H 3.977915 3.295398 3.911182 11.034219 2.194113 35 H 2.727932 5.317472 7.084601 9.207684 2.809729 36 H 4.013362 5.452004 6.765711 10.959809 2.750794 37 H 3.219165 6.383885 7.831066 10.051021 3.485419 38 H 3.790166 2.022802 4.123731 9.716907 1.926986 39 H 5.191709 3.547285 4.890945 11.394977 2.708223 40 H 7.568749 5.763577 5.187653 15.010977 4.704392 41 H 7.498578 5.172767 5.592537 13.845911 4.699423 42 H 6.386904 3.221634 2.148621 13.041206 3.915786 43 H 3.348711 7.281882 8.626995 7.722458 5.747013 44 H 7.239642 2.096558 2.144267 12.325443 4.891234 45 H 4.094914 8.304063 9.957304 5.620079 7.044843 46 H 2.438959 6.065873 8.218743 5.636973 4.839027 47 H 5.828518 9.780657 11.619473 3.483779 8.844233 48 H 4.828578 7.985607 10.188048 3.483552 7.229957 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712490 4.803956 2.431744 4.633043 6.126289 21 C 4.793241 2.523255 3.432147 5.994418 5.376884 22 C 3.901946 4.473707 6.137183 4.769693 2.429279 23 C 5.049918 5.066328 2.783876 5.155889 6.497122 24 C 4.919846 5.544360 6.993951 5.289878 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148107 6.641947 8.275852 6.581931 4.716047 27 C 5.193731 5.855686 7.017932 5.293087 4.109124 28 C 7.334759 7.787351 9.377854 7.640404 5.960099 29 C 6.552103 7.126205 8.283873 6.557452 5.490831 30 C 7.512355 8.003344 9.385763 7.633691 6.287964 31 C 8.884057 9.332869 10.683597 8.931562 7.696390 32 H 1.090417 2.802136 2.632081 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893254 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720313 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217854 2.427994 2.676878 3.756187 3.736641 39 H 3.718287 3.897204 2.125170 3.560945 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944656 2.859095 3.758290 6.230446 5.516814 43 H 4.933403 5.329791 7.130544 5.814567 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334652 6.773617 8.533634 6.910587 4.843363 46 H 4.539868 5.300188 6.186413 4.506466 3.702116 47 H 8.272123 8.666243 10.353253 8.623463 6.853536 48 H 7.012096 7.590786 8.540816 6.864739 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743596 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410788 4.182197 6.836694 4.138295 4.804046 22 C 6.631749 7.218622 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888023 7.715269 1.466499 9.231352 9.083562 25 C 4.525766 4.135539 7.347482 5.119590 4.766153 26 C 9.090110 9.062558 2.502867 10.451032 10.430058 27 C 8.091962 7.500391 2.474436 9.379306 8.864613 28 C 10.282389 10.051941 3.768524 11.633246 11.429353 29 C 9.407827 8.663094 3.750575 10.676618 10.014310 30 C 10.429522 9.877745 4.258802 11.740442 11.245523 31 C 11.772402 11.092383 5.685471 13.067271 12.447988 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948165 4.200759 4.651269 4.234475 5.202711 35 H 4.557750 3.782407 4.045056 5.572971 4.940525 36 H 3.381214 2.936675 5.318398 4.156161 3.786676 37 H 4.560058 4.568748 4.300788 5.513563 5.517194 38 H 3.949287 2.842458 4.895568 4.994730 4.151020 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353311 4.695444 7.065952 4.017532 5.210523 43 H 7.544097 8.250255 2.210294 8.889743 9.512439 44 H 5.393297 4.648492 8.085401 5.858486 5.160686 45 H 9.206267 9.448593 2.733140 10.574182 10.794238 46 H 7.338452 6.552865 2.660271 8.577161 7.901410 47 H 11.206782 11.074440 4.640910 12.568387 12.452186 48 H 9.750454 8.750888 4.615153 10.960817 10.063839 21 22 23 24 25 21 C 0.000000 22 C 6.794425 0.000000 23 C 4.761437 8.801053 0.000000 24 C 7.896497 2.531827 9.738156 0.000000 25 C 2.087154 7.657226 5.202267 8.122694 0.000000 26 C 8.912076 3.017857 11.033335 1.399102 9.211233 27 C 8.141707 3.764939 9.692253 1.398723 8.032175 28 C 9.995437 4.397587 12.129768 2.417552 10.092162 29 C 9.312714 4.943825 10.918443 2.418304 9.024305 30 C 10.181263 5.202190 12.082156 2.792497 10.010639 31 C 11.436547 6.605409 13.347077 4.219185 11.123977 32 H 4.767345 4.221306 4.829481 5.677521 5.908321 33 H 3.238309 3.781006 6.088313 4.662166 3.880042 34 H 2.642331 4.406381 5.187466 5.937620 4.126722 35 H 6.316110 4.846483 5.701579 4.826161 6.494174 36 H 5.972453 5.788609 4.296658 6.344204 6.424801 37 H 6.863816 4.692735 5.909571 5.329497 7.510079 38 H 3.744414 5.590450 5.040293 5.599645 3.221451 39 H 4.668037 7.182966 3.362981 7.318968 4.213244 40 H 4.590013 8.502955 2.156412 9.959690 5.817717 41 H 5.635120 9.354002 2.137026 9.740804 5.273948 42 H 1.077115 6.822421 4.895911 8.238580 3.143566 43 H 7.510393 1.076282 9.768415 2.937890 8.441073 44 H 3.128030 8.504434 5.727311 8.732699 1.077061 45 H 9.000497 2.719288 11.276701 2.156617 9.517877 46 H 7.565485 4.027277 8.792218 2.139469 7.354010 47 H 10.826357 5.055453 13.115521 3.397026 10.980803 48 H 9.686568 5.882195 11.069682 3.398080 9.185815 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492687 8.367459 33 H 5.702922 5.016271 6.812747 6.247478 7.052006 34 H 6.926244 6.456351 8.163938 7.768355 8.540101 35 H 6.178318 4.575651 7.103814 5.757348 6.927435 36 H 7.654041 6.268897 8.694921 7.498415 8.630635 37 H 6.517147 5.458886 7.590521 6.699520 7.673567 38 H 6.893267 5.305057 7.759370 6.383434 7.540642 39 H 8.694855 6.926509 9.576437 7.997188 9.270018 40 H 11.122627 10.213081 12.353226 11.537688 12.547840 41 H 11.112819 9.388810 12.037329 10.458785 11.743683 42 H 9.189192 8.637793 10.351427 9.863881 10.662899 43 H 2.908258 4.307749 4.241246 5.305484 5.281393 44 H 9.824043 8.502739 10.603645 9.387205 10.406446 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370275 3.318743 0.000000 34 H 9.910095 2.561288 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686576 0.000000 36 H 9.899824 2.502468 4.719874 4.512885 1.770736 37 H 8.970894 2.478177 4.894820 4.821650 1.768291 38 H 8.713508 4.021779 2.544965 3.482257 3.454439 39 H 10.416526 4.278550 4.487977 4.651810 3.448762 40 H 13.901108 4.516159 6.118425 4.701614 6.455990 41 H 12.881660 5.766110 6.551622 6.204153 5.486878 42 H 11.964159 4.685924 3.630316 2.540547 6.708148 43 H 6.614303 5.154665 4.596287 5.166271 5.904616 44 H 11.432534 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834508 5.858955 6.894108 6.664654 46 H 4.584586 5.546185 4.578661 5.999399 3.685761 47 H 2.667728 8.937561 7.673806 8.976778 8.131328 48 H 2.667347 8.015280 6.767067 8.330895 5.952967 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061800 4.609106 2.381029 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436648 6.201670 4.705754 2.493301 4.286134 42 H 6.206932 6.988939 4.556934 5.337543 4.233900 43 H 6.830299 5.665756 6.565537 8.234424 9.341188 44 H 7.102126 8.264602 3.738329 4.569027 6.585343 45 H 7.989581 6.769695 7.381958 9.192489 11.158732 46 H 5.410916 4.803122 4.449976 5.924864 9.460784 47 H 9.690184 8.521525 8.767042 10.624917 13.251740 48 H 7.718322 7.075696 6.508975 7.981438 11.877577 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392881 7.468919 0.000000 44 H 5.468213 4.156292 9.291961 0.000000 45 H 11.550371 9.158341 2.244311 10.207795 0.000000 46 H 8.378505 8.120757 4.776519 7.797209 4.282076 47 H 13.082084 11.137521 4.688812 11.499869 2.448289 48 H 10.402306 10.322752 6.323702 9.440709 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620322 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4014784910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616623363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003257 -0.000002067 2 9 0.000000364 -0.000003327 -0.000000851 3 9 0.000000135 0.000000012 -0.000000505 4 8 -0.000000203 0.000001379 0.000000629 5 7 -0.000000540 -0.000001720 0.000002848 6 7 0.000000319 0.000000194 -0.000001339 7 7 -0.000000741 -0.000000096 0.000003968 8 7 -0.000000871 -0.000002078 0.000005191 9 7 -0.000000405 0.000004823 0.000000368 10 6 0.000000067 -0.000000310 -0.000000011 11 6 0.000000409 -0.000000519 -0.000001792 12 6 -0.000000137 -0.000001797 0.000001379 13 6 -0.000000005 -0.000000193 -0.000000212 14 6 0.000000622 0.000000950 -0.000003142 15 6 0.000000516 -0.000001049 -0.000001710 16 6 0.000000234 -0.000001773 -0.000000403 17 6 -0.000000137 0.000001417 0.000000148 18 6 0.000000259 -0.000000673 -0.000001407 19 6 0.000000302 -0.000001707 -0.000000634 20 6 -0.000000100 0.000001496 0.000000034 21 6 -0.000000635 -0.000002937 0.000003661 22 6 0.000000544 -0.000002507 -0.000001622 23 6 0.000000049 -0.000000033 -0.000000532 24 6 0.000000211 0.000000495 -0.000000948 25 6 -0.000001194 -0.000000727 0.000005135 26 6 0.000000272 -0.000000181 -0.000001035 27 6 -0.000000032 0.000002330 -0.000000687 28 6 0.000000022 0.000000898 -0.000000598 29 6 -0.000000187 0.000003422 -0.000000192 30 6 -0.000000102 0.000002774 -0.000000369 31 6 -0.000000297 0.000003866 0.000000093 32 1 0.000000649 -0.000001805 -0.000002374 33 1 -0.000000239 -0.000001631 0.000001669 34 1 0.000000020 -0.000003203 0.000000763 35 1 0.000000416 0.000002205 -0.000002595 36 1 0.000000613 0.000001335 -0.000003175 37 1 0.000000906 0.000000732 -0.000004425 38 1 -0.000000531 0.000001403 0.000001933 39 1 -0.000000278 0.000002605 0.000000486 40 1 0.000000400 -0.000002925 -0.000001002 41 1 -0.000000246 0.000002765 0.000000251 42 1 -0.000000409 -0.000004175 0.000003078 43 1 0.000000602 -0.000003387 -0.000001679 44 1 -0.000001363 0.000000428 0.000006221 45 1 0.000000410 -0.000001597 -0.000001358 46 1 -0.000000064 0.000002848 -0.000000539 47 1 0.000000140 0.000000376 -0.000000711 48 1 -0.000000346 0.000004851 0.000000057 ------------------------------------------------------------------- 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 0.000000159 RMS 0.000000039 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= -1.77D-11 DEPred=-9.15D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00222 0.00328 0.00337 0.00621 Eigenvalues --- 0.00821 0.00996 0.01297 0.01474 0.01611 Eigenvalues --- 0.01719 0.01873 0.01977 0.02124 0.02132 Eigenvalues --- 0.02181 0.02190 0.02209 0.02231 0.02237 Eigenvalues --- 0.02246 0.02254 0.02260 0.02282 0.02286 Eigenvalues --- 0.02305 0.02317 0.02320 0.02335 0.02520 Eigenvalues --- 0.02549 0.02761 0.02808 0.03289 0.04053 Eigenvalues --- 0.04931 0.05145 0.05249 0.05392 0.05632 Eigenvalues --- 0.05678 0.05748 0.06027 0.06516 0.06621 Eigenvalues --- 0.07562 0.08259 0.08621 0.09414 0.12461 Eigenvalues --- 0.14845 0.15154 0.15535 0.15936 0.15989 Eigenvalues --- 0.15998 0.16002 0.16004 0.16010 0.16020 Eigenvalues --- 0.16030 0.16065 0.16096 0.16547 0.17292 Eigenvalues --- 0.18142 0.19901 0.20660 0.21900 0.22180 Eigenvalues --- 0.22811 0.22900 0.23068 0.23999 0.24099 Eigenvalues --- 0.24280 0.24563 0.24764 0.24993 0.25072 Eigenvalues --- 0.25252 0.25880 0.27100 0.27198 0.27908 Eigenvalues --- 0.28699 0.29478 0.29978 0.30639 0.32291 Eigenvalues --- 0.33265 0.33405 0.34378 0.34686 0.34978 Eigenvalues --- 0.35018 0.35048 0.35420 0.35471 0.35814 Eigenvalues --- 0.35934 0.35951 0.35985 0.36029 0.36067 Eigenvalues --- 0.36156 0.36352 0.36508 0.36582 0.36856 Eigenvalues --- 0.37785 0.41369 0.42290 0.42690 0.43049 Eigenvalues --- 0.43779 0.45078 0.45711 0.46420 0.46974 Eigenvalues --- 0.47094 0.47482 0.47916 0.48240 0.48424 Eigenvalues --- 0.48760 0.49494 0.50189 0.51894 0.52742 Eigenvalues --- 0.53651 0.53761 0.56023 0.57390 0.61670 Eigenvalues --- 0.65902 0.66457 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.79220507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35636 0.64364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 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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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.681260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564378 2.599751 2 9 0 -3.557552 -0.955300 1.729929 3 9 0 -6.923243 -0.957193 -1.512703 4 8 0 -0.782802 0.323093 -1.210245 5 7 0 -2.190549 1.985939 0.815595 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982721 2.729265 -0.292255 8 7 0 -3.806386 3.454609 0.811067 9 7 0 8.667092 0.760902 -1.745554 10 6 0 -1.503990 -0.181539 -0.113308 11 6 0 -0.863008 -1.542945 0.272749 12 6 0 -1.380970 0.814012 1.059724 13 6 0 -2.968602 -0.394069 -0.487072 14 6 0 -0.774515 -2.470679 -0.935640 15 6 0 0.493457 -1.360922 0.887026 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407208 -0.213271 -1.795955 18 6 0 2.658375 -0.932556 1.061920 19 6 0 -5.260544 -0.969098 0.133826 20 6 0 -4.733945 -0.399384 -2.159470 21 6 0 -3.286352 2.421596 1.449606 22 6 0 2.399052 -1.179724 2.382777 23 6 0 -5.637133 -0.774505 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976776 3.597028 -0.247078 26 6 0 5.120962 -0.528575 1.253768 27 6 0 4.037072 -0.265617 -0.881587 28 6 0 6.333038 -0.185195 0.687660 29 6 0 5.244449 0.078384 -1.459396 30 6 0 6.401139 0.120774 -0.675782 31 6 0 7.651165 0.474087 -1.265736 32 1 0 -1.516321 -1.984647 1.025803 33 1 0 -0.338650 1.115816 1.145259 34 1 0 -1.705261 0.377021 1.998949 35 1 0 -0.101529 -2.047653 -1.677053 36 1 0 -1.756195 -2.607069 -1.386125 37 1 0 -0.393825 -3.444346 -0.632703 38 1 0 -1.026850 1.259200 -1.300692 39 1 0 -2.679462 0.074649 -2.539643 40 1 0 -5.971753 -1.258828 0.891608 41 1 0 -5.066908 -0.258255 -3.176691 42 1 0 -3.653778 1.967943 2.354798 43 1 0 3.073765 -1.158460 3.221045 44 1 0 -3.098790 4.356364 -1.001121 45 1 0 5.085999 -0.768556 2.306830 46 1 0 3.137354 -0.299990 -1.477269 47 1 0 7.227823 -0.154597 1.292058 48 1 0 5.298340 0.314873 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858869 7 N 5.852267 4.488356 6.283966 2.841158 1.350206 8 N 7.008609 4.511488 5.880366 4.799391 2.183562 9 N 9.328481 12.824439 15.686446 9.475164 11.222681 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140885 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310579 5.664835 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583627 21 C 5.785902 3.399346 5.780871 4.212633 1.338862 22 C 1.710311 5.996474 10.105912 5.029161 5.791538 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110363 6.666145 25 C 6.972025 4.996953 6.157705 4.057076 2.083995 26 C 4.692373 8.702036 12.365272 6.453769 7.744222 27 C 4.963142 8.060645 11.000231 4.866805 6.836168 28 C 6.063411 9.975127 13.459813 7.382113 8.796689 29 C 6.277318 9.418892 12.211797 6.037361 8.005845 30 C 6.748412 10.301500 13.394088 7.206636 8.917407 31 C 8.171193 11.689846 14.646601 8.435502 10.172363 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397228 2.524694 2.072516 34 H 3.184699 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974420 6.910274 2.510474 5.181425 36 H 4.820696 3.960180 5.425541 3.092617 5.111943 37 H 3.909467 4.667607 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408159 42 H 5.648173 2.990830 5.848366 4.863904 2.123795 43 H 2.442502 6.799931 11.062958 6.058419 6.586838 44 H 7.925250 5.990232 6.566738 4.655621 3.121582 45 H 4.421345 8.664794 12.603424 6.928517 7.922069 46 H 4.892423 7.452336 10.082102 3.978337 6.234521 47 H 6.760323 10.823916 14.448651 8.405940 9.670297 48 H 7.097916 9.901292 12.328186 6.218953 8.363609 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927261 13.014608 0.000000 10 C 3.206180 2.955332 4.401940 10.344242 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578347 2.420361 3.594055 10.432447 1.543457 13 C 4.636145 3.281026 4.147213 11.760404 1.526419 14 C 2.980719 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074051 4.245546 12.877107 2.557947 17 C 5.434148 3.598443 4.517660 12.113639 2.540579 18 C 1.375804 6.064857 7.816859 6.845027 4.389814 19 C 6.826866 4.960198 4.705574 14.159944 3.846170 20 C 6.768939 4.565541 4.953556 13.457539 3.829731 21 C 6.083410 2.197314 1.321092 12.484060 3.520770 22 C 2.309352 6.452590 7.902834 7.752256 4.739256 23 C 7.345175 5.140465 5.021249 14.397393 4.310279 24 C 2.448508 6.838679 8.751092 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077612 4.057655 26 C 3.734552 7.966556 9.785668 4.820137 6.773428 27 C 2.820570 6.749410 8.844490 4.820504 5.594703 28 C 4.865310 8.866011 10.773641 3.501919 7.877854 29 C 4.202024 7.785973 9.923282 3.501742 6.886287 30 C 5.056062 8.788653 10.840607 2.586256 7.930879 31 C 6.448528 9.942095 12.019655 1.159566 9.250666 32 H 3.318612 4.916887 5.905593 10.905061 2.132821 33 H 3.018092 2.715259 4.196050 9.464996 2.150613 34 H 3.977921 3.295398 3.911182 11.034236 2.194112 35 H 2.727930 5.317471 7.084603 9.207681 2.809729 36 H 4.013360 5.452003 6.765714 10.959805 2.750794 37 H 3.219159 6.383884 7.831069 10.051008 3.485419 38 H 3.790172 2.022802 4.123732 9.716929 1.926986 39 H 5.191712 3.547279 4.890946 11.394990 2.708223 40 H 7.568751 5.763575 5.187658 15.010986 4.704393 41 H 7.498581 5.172761 5.592538 13.845923 4.699424 42 H 6.386910 3.221634 2.148621 13.041229 3.915789 43 H 3.348711 7.281877 8.626986 7.722458 5.747010 44 H 7.239649 2.096558 2.144267 12.325482 4.891234 45 H 4.094917 8.304023 9.957256 5.620078 7.044829 46 H 2.438958 6.065955 8.218822 5.636973 4.839060 47 H 5.828520 9.780635 11.619445 3.483779 8.844227 48 H 4.828578 7.985686 10.188126 3.483552 7.229985 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901946 4.473702 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641936 8.275848 6.581940 4.716048 27 C 5.193732 5.855721 7.017949 5.293071 4.109124 28 C 7.334761 7.787346 9.377853 7.640410 5.960100 29 C 6.552104 7.126240 8.283890 6.557437 5.490832 30 C 7.512357 8.003360 9.385772 7.633687 6.287965 31 C 8.884059 9.332887 10.683607 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329785 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773587 8.533623 6.910605 4.843365 46 H 4.539868 5.300244 6.186440 4.506438 3.702116 47 H 8.272125 8.666227 10.353247 8.623474 6.853537 48 H 7.012096 7.590835 8.540841 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182199 6.836696 4.138299 4.804048 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083566 25 C 4.525767 4.135537 7.347485 5.119589 4.766150 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500408 2.474437 9.379319 8.864627 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407843 8.663112 3.750576 10.676632 10.014325 30 C 10.429530 9.877755 4.258802 11.740449 11.245532 31 C 11.772411 11.092394 5.685472 13.067280 12.447998 32 H 2.762492 3.830867 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381213 2.936678 5.318397 4.156160 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353319 4.695448 7.065953 4.017540 5.210528 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393297 4.648489 8.085404 5.858485 5.160682 45 H 9.206257 9.448584 2.733140 10.574173 10.794231 46 H 7.338475 6.552890 2.660272 8.577181 7.901432 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750476 8.750912 4.615154 10.960837 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761440 8.801052 0.000000 24 C 7.896506 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202265 8.122706 0.000000 26 C 8.912058 3.017856 11.033333 1.399103 9.211216 27 C 8.141751 3.764941 9.692266 1.398724 8.032229 28 C 9.995428 4.397586 12.129769 2.417553 10.092155 29 C 9.312760 4.943826 10.918458 2.418304 9.024362 30 C 10.181283 5.202190 12.082164 2.792497 10.010665 31 C 11.436571 6.605410 13.347087 4.219186 11.124008 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781000 6.088313 4.662176 3.880042 34 H 2.642331 4.406377 5.187465 5.937628 4.126722 35 H 6.316112 4.846486 5.701580 4.826161 6.494174 36 H 5.972456 5.788611 4.296659 6.344203 6.424801 37 H 6.863818 4.692738 5.909573 5.329492 7.510079 38 H 3.744416 5.590447 5.040292 5.599654 3.221452 39 H 4.668038 7.182964 3.362981 7.318973 4.213241 40 H 4.590018 8.502953 2.156413 9.959693 5.817717 41 H 5.635122 9.354001 2.137026 9.740808 5.273944 42 H 1.077115 6.822414 4.895918 8.238588 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504428 5.727308 8.732711 1.077061 45 H 9.000453 2.719286 11.276693 2.156617 9.517831 46 H 7.565555 4.027279 8.792238 2.139469 7.354095 47 H 10.826332 5.055451 13.115518 3.397027 10.980777 48 H 9.686635 5.882196 11.069702 3.398080 9.185899 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702908 5.016314 6.812742 6.247519 7.052025 34 H 6.926234 6.456382 8.163934 7.768385 8.540115 35 H 6.178327 4.575636 7.103821 5.757334 6.927432 36 H 7.654049 6.268884 8.694927 7.498403 8.630633 37 H 6.517160 5.458856 7.590528 6.699492 7.673557 38 H 6.893257 5.305094 7.759367 6.383471 7.540660 39 H 8.694853 6.926526 9.576438 7.997207 9.270028 40 H 11.122624 10.213094 12.353225 11.537702 12.547847 41 H 11.112818 9.388824 12.037330 10.458801 11.743692 42 H 9.189174 8.637832 10.351417 9.863922 10.662917 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824026 8.502795 10.603637 9.387266 10.406475 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370296 3.318742 0.000000 34 H 9.910111 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894821 4.821650 1.768291 38 H 8.713528 4.021779 2.544966 3.482257 3.454438 39 H 10.416537 4.278552 4.487976 4.651808 3.448763 40 H 13.901116 4.516160 6.118425 4.701613 6.455989 41 H 12.881671 5.766112 6.551621 6.204151 5.486879 42 H 11.964180 4.685927 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596280 5.166266 5.904618 44 H 11.432569 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834511 5.858918 6.894081 6.664672 46 H 4.584586 5.546182 4.578729 5.999446 3.685730 47 H 2.667728 8.937563 7.673787 8.976764 8.131340 48 H 2.667347 8.015278 6.767125 8.330937 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609109 2.381027 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436651 6.201674 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337547 4.233909 43 H 6.830300 5.665760 6.565533 8.234422 9.341186 44 H 7.102126 8.264602 3.738329 4.569023 6.585342 45 H 7.989598 6.769725 7.381933 9.192480 11.158723 46 H 5.410892 4.803071 4.450039 5.924892 9.460803 47 H 9.690195 8.521542 8.767029 10.624914 13.251736 48 H 7.718303 7.075654 6.509030 7.981465 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468208 4.156292 9.291954 0.000000 45 H 11.550365 9.158298 2.244304 10.207748 0.000000 46 H 8.378526 8.120821 4.776523 7.797297 4.282076 47 H 13.082082 11.137496 4.688809 11.499842 2.448289 48 H 10.402328 10.322812 6.323704 9.440801 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010025825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611864332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003247 -0.000002038 2 9 0.000000391 -0.000003329 -0.000000833 3 9 0.000000094 0.000000007 -0.000000529 4 8 -0.000000230 0.000001405 0.000000629 5 7 -0.000000465 -0.000001712 0.000002849 6 7 0.000000386 0.000000158 -0.000001438 7 7 -0.000000881 -0.000000275 0.000004137 8 7 -0.000001017 -0.000002045 0.000005025 9 7 -0.000000488 0.000004801 0.000000405 10 6 -0.000000028 -0.000000295 0.000000047 11 6 0.000000402 -0.000000574 -0.000001865 12 6 -0.000000229 -0.000001713 0.000001351 13 6 -0.000000005 -0.000000234 -0.000000136 14 6 0.000000598 0.000000992 -0.000003093 15 6 0.000000389 -0.000001084 -0.000001661 16 6 0.000000252 -0.000001720 -0.000000599 17 6 -0.000000076 0.000001394 0.000000225 18 6 0.000000357 -0.000000651 -0.000001259 19 6 0.000000304 -0.000001697 -0.000000665 20 6 -0.000000114 0.000001502 0.000000003 21 6 -0.000000444 -0.000003019 0.000003641 22 6 0.000000537 -0.000002497 -0.000001710 23 6 0.000000093 -0.000000057 -0.000000380 24 6 0.000000163 0.000000489 -0.000000982 25 6 -0.000001093 -0.000000554 0.000005145 26 6 0.000000185 -0.000000224 -0.000001056 27 6 -0.000000079 0.000002332 -0.000000528 28 6 0.000000066 0.000000841 -0.000000499 29 6 -0.000000362 0.000003462 -0.000000325 30 6 -0.000000235 0.000002704 -0.000000190 31 6 0.000000113 0.000003998 -0.000000100 32 1 0.000000643 -0.000001809 -0.000002377 33 1 -0.000000256 -0.000001642 0.000001649 34 1 0.000000057 -0.000003168 0.000000770 35 1 0.000000423 0.000002207 -0.000002596 36 1 0.000000605 0.000001335 -0.000003183 37 1 0.000000914 0.000000717 -0.000004420 38 1 -0.000000496 0.000001415 0.000001897 39 1 -0.000000285 0.000002598 0.000000462 40 1 0.000000408 -0.000002914 -0.000001018 41 1 -0.000000243 0.000002762 0.000000229 42 1 -0.000000417 -0.000004202 0.000003114 43 1 0.000000573 -0.000003407 -0.000001716 44 1 -0.000001383 0.000000439 0.000006215 45 1 0.000000411 -0.000001635 -0.000001363 46 1 -0.000000063 0.000002894 -0.000000546 47 1 0.000000165 0.000000340 -0.000000735 48 1 -0.000000324 0.000004910 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 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 0.000000352 RMS 0.000000049 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= -5.00D-12 DEPred=-1.68D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00242 0.00318 0.00405 0.00629 Eigenvalues --- 0.00824 0.00997 0.01290 0.01489 0.01611 Eigenvalues --- 0.01735 0.01872 0.01977 0.02123 0.02133 Eigenvalues --- 0.02181 0.02190 0.02209 0.02232 0.02236 Eigenvalues --- 0.02245 0.02254 0.02259 0.02286 0.02287 Eigenvalues --- 0.02305 0.02317 0.02320 0.02335 0.02518 Eigenvalues --- 0.02548 0.02756 0.02806 0.03289 0.04042 Eigenvalues --- 0.04923 0.05065 0.05252 0.05441 0.05658 Eigenvalues --- 0.05686 0.05749 0.06066 0.06503 0.06595 Eigenvalues --- 0.07572 0.08256 0.08667 0.09403 0.12517 Eigenvalues --- 0.14782 0.15173 0.15563 0.15939 0.15989 Eigenvalues --- 0.15998 0.16002 0.16003 0.16010 0.16021 Eigenvalues --- 0.16031 0.16066 0.16096 0.16602 0.17320 Eigenvalues --- 0.18101 0.19871 0.20691 0.21896 0.22185 Eigenvalues --- 0.22731 0.22867 0.23092 0.23972 0.24090 Eigenvalues --- 0.24288 0.24528 0.24763 0.24995 0.25072 Eigenvalues --- 0.25249 0.25892 0.27006 0.27203 0.27855 Eigenvalues --- 0.28703 0.29497 0.29962 0.30510 0.32170 Eigenvalues --- 0.33255 0.33438 0.34354 0.34696 0.34979 Eigenvalues --- 0.35022 0.35051 0.35431 0.35479 0.35825 Eigenvalues --- 0.35937 0.35953 0.35986 0.36028 0.36073 Eigenvalues --- 0.36163 0.36350 0.36504 0.36575 0.36856 Eigenvalues --- 0.37860 0.41320 0.42295 0.42677 0.43052 Eigenvalues --- 0.43776 0.45059 0.45629 0.46462 0.46975 Eigenvalues --- 0.47202 0.47461 0.48047 0.48224 0.48414 Eigenvalues --- 0.48764 0.49744 0.50165 0.51923 0.52730 Eigenvalues --- 0.53679 0.53798 0.56081 0.57377 0.61589 Eigenvalues --- 0.65909 0.66404 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.32017941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43991 0.56009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 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-0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.515354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564382 2.599755 2 9 0 -3.557552 -0.955290 1.729932 3 9 0 -6.923242 -0.957194 -1.512701 4 8 0 -0.782801 0.323086 -1.210247 5 7 0 -2.190545 1.985940 0.815588 6 7 0 1.565208 -1.041313 0.233675 7 7 0 -1.982716 2.729263 -0.292264 8 7 0 -3.806379 3.454614 0.811055 9 7 0 8.667084 0.760917 -1.745555 10 6 0 -1.503989 -0.181542 -0.113308 11 6 0 -0.863009 -1.542947 0.272754 12 6 0 -1.380967 0.814013 1.059721 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774517 -2.470686 -0.935632 15 6 0 0.493456 -1.360924 0.887030 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407206 -0.213278 -1.795955 18 6 0 2.658374 -0.932558 1.061924 19 6 0 -5.260545 -0.969094 0.133828 20 6 0 -4.733943 -0.399391 -2.159470 21 6 0 -3.286346 2.421601 1.449597 22 6 0 2.399052 -1.179728 2.382780 23 6 0 -5.637133 -0.774507 -1.182897 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976770 3.597027 -0.247091 26 6 0 5.120966 -0.528602 1.253763 27 6 0 4.037063 -0.265586 -0.881579 28 6 0 6.333041 -0.185218 0.687654 29 6 0 5.244439 0.078419 -1.459388 30 6 0 6.401134 0.120782 -0.675781 31 6 0 7.651159 0.474099 -1.265736 32 1 0 -1.516323 -1.984646 1.025809 33 1 0 -0.338647 1.115815 1.145254 34 1 0 -1.705259 0.377026 1.998947 35 1 0 -0.101530 -2.047663 -1.677046 36 1 0 -1.756197 -2.607076 -1.386118 37 1 0 -0.393828 -3.444352 -0.632692 38 1 0 -1.026847 1.259193 -1.300697 39 1 0 -2.679460 0.074637 -2.539645 40 1 0 -5.971754 -1.258819 0.891611 41 1 0 -5.066906 -0.258266 -3.176692 42 1 0 -3.653773 1.967952 2.354791 43 1 0 3.073766 -1.158463 3.221047 44 1 0 -3.098782 4.356361 -1.001137 45 1 0 5.086009 -0.768609 2.306819 46 1 0 3.137340 -0.299939 -1.477255 47 1 0 7.227831 -0.154642 1.292046 48 1 0 5.298324 0.314932 -2.512160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433344 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518645 4.240064 6.279779 0.000000 5 N 4.941224 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075653 4.858865 7 N 5.852273 4.488354 6.283967 2.841158 1.350206 8 N 7.008615 4.511486 5.880368 4.799392 2.183562 9 N 9.328481 12.824435 15.686441 9.475156 11.222667 10 C 3.786654 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543390 2.883945 6.361709 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210181 1.351978 3.580559 3.719853 3.282646 17 C 6.197018 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251759 9.921526 4.310578 5.664833 19 C 6.520940 2.334078 2.340035 4.850408 4.315313 20 C 7.351554 4.101265 2.349997 4.127290 4.583629 21 C 5.785907 3.399344 5.780872 4.212633 1.338862 22 C 1.710312 5.996476 10.105913 5.029163 5.791541 23 C 7.462320 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626101 11.066793 5.110360 6.666139 25 C 6.972030 4.996951 6.157706 4.057075 2.083995 26 C 4.692374 8.702039 12.365273 6.453773 7.744231 27 C 4.963141 8.060637 11.000224 4.866790 6.836143 28 C 6.063411 9.975129 13.459813 7.382114 8.796693 29 C 6.277317 9.418883 12.211789 6.037346 8.005819 30 C 6.748412 10.301496 13.394084 7.206629 8.917396 31 C 8.171193 11.689842 14.646596 8.435494 10.172350 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184704 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974422 6.910274 2.510474 5.181424 36 H 4.820694 3.960182 5.425541 3.092617 5.111943 37 H 3.909463 4.667609 7.042274 3.831247 5.900320 38 H 5.131444 4.526932 6.302761 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938971 2.573574 2.603272 5.817686 4.983151 41 H 8.298902 5.180632 2.589083 4.749572 5.408162 42 H 5.648178 2.990828 5.848368 4.863904 2.123795 43 H 2.442502 6.799933 11.062959 6.058421 6.586841 44 H 7.925255 5.990229 6.566739 4.655621 3.121582 45 H 4.421346 8.664802 12.603429 6.928526 7.922092 46 H 4.892421 7.452323 10.082091 3.978311 6.234479 47 H 6.760324 10.823921 14.448653 8.405945 9.670310 48 H 7.097915 9.901281 12.328175 6.218932 8.363571 6 7 8 9 10 6 N 0.000000 7 N 5.204000 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589600 10.927245 13.014590 0.000000 10 C 3.206178 2.955332 4.401940 10.344235 0.000000 11 C 2.479799 4.452501 5.824845 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432436 1.543457 13 C 4.636143 3.281026 4.147213 11.760398 1.526419 14 C 2.980721 5.377093 6.881300 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505337 4.074050 4.245546 12.877102 2.557947 17 C 5.434146 3.598445 4.517662 12.113632 2.540579 18 C 1.375804 6.064855 7.816857 6.845027 4.389814 19 C 6.826865 4.960198 4.705574 14.159939 3.846170 20 C 6.768937 4.565543 4.953559 13.457533 3.829731 21 C 6.083406 2.197314 1.321092 12.484045 3.520770 22 C 2.309352 6.452593 7.902836 7.752256 4.739258 23 C 7.345174 5.140466 5.021251 14.397387 4.310279 24 C 2.448507 6.838673 8.751085 5.378752 5.505903 25 C 6.509600 1.320303 1.352112 12.077593 4.057655 26 C 3.734551 7.966566 9.785678 4.820137 6.773431 27 C 2.820569 6.749381 8.844461 4.820504 5.594691 28 C 4.865309 8.866016 10.773646 3.501919 7.877855 29 C 4.202023 7.785943 9.923251 3.501742 6.886276 30 C 5.056062 8.788640 10.840593 2.586256 7.930874 31 C 6.448528 9.942080 12.019639 1.159566 9.250660 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018086 2.715259 4.196050 9.464984 2.150613 34 H 3.977917 3.295398 3.911182 11.034227 2.194112 35 H 2.727931 5.317471 7.084604 9.207682 2.809729 36 H 4.013361 5.452003 6.765715 10.959806 2.750794 37 H 3.219162 6.383884 7.831069 10.051014 3.485419 38 H 3.790168 2.022802 4.123733 9.716918 1.926986 39 H 5.191710 3.547282 4.890949 11.394983 2.708223 40 H 7.568751 5.763574 5.187657 15.010982 4.704393 41 H 7.498580 5.172763 5.592543 13.845915 4.699424 42 H 6.386906 3.221634 2.148621 13.041215 3.915789 43 H 3.348711 7.281880 8.626989 7.722459 5.747012 44 H 7.239645 2.096558 2.144267 12.325462 4.891234 45 H 4.094915 8.304048 9.957284 5.620079 7.044838 46 H 2.438958 6.065908 8.218776 5.636973 4.839040 47 H 5.828519 9.780650 11.619461 3.483780 8.844231 48 H 4.828578 7.985641 10.188081 3.483552 7.229968 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871413 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803956 2.431744 4.633044 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473705 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544363 6.993953 5.289876 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641943 8.275850 6.581934 4.716047 27 C 5.193731 5.855701 7.017939 5.293079 4.109123 28 C 7.334760 7.787350 9.377854 7.640406 5.960100 29 C 6.552103 7.126220 8.283880 6.557445 5.490831 30 C 7.512356 8.003352 9.385767 7.633688 6.287964 31 C 8.884058 9.332877 10.683602 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756187 3.736641 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516814 43 H 4.933403 5.329788 7.130543 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334653 6.773605 8.533630 6.910594 4.843364 46 H 4.539867 5.300211 6.186424 4.506454 3.702115 47 H 8.272124 8.666237 10.353251 8.623467 6.853536 48 H 7.012095 7.590807 8.540826 6.864729 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410792 4.182201 6.836694 4.138300 4.804051 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715271 1.466499 9.231353 9.083564 25 C 4.525766 4.135539 7.347483 5.119589 4.766152 26 C 9.090110 9.062557 2.502867 10.451031 10.430057 27 C 8.091969 7.500398 2.474436 9.379312 8.864619 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407834 8.663101 3.750576 10.676624 10.014316 30 C 10.429526 9.877749 4.258802 11.740445 11.245527 31 C 11.772406 11.092388 5.685472 13.067275 12.447992 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234474 5.202710 35 H 4.557751 3.782407 4.045057 5.572972 4.940525 36 H 3.381214 2.936676 5.318397 4.156161 3.786677 37 H 4.560059 4.568749 4.300787 5.513564 5.517195 38 H 3.949287 2.842457 4.895570 4.994729 4.151018 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353318 4.695450 7.065951 4.017540 5.210531 43 H 7.544096 8.250254 2.210294 8.889743 9.512439 44 H 5.393296 4.648490 8.085403 5.858484 5.160684 45 H 9.206264 9.448590 2.733140 10.574179 10.794236 46 H 7.338462 6.552875 2.660271 8.577169 7.901419 47 H 11.206781 11.074439 4.640910 12.568386 12.452185 48 H 9.750464 8.750897 4.615153 10.960825 10.063848 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761442 8.801053 0.000000 24 C 7.896500 2.531827 9.738158 0.000000 25 C 2.087154 7.657223 5.202266 8.122699 0.000000 26 C 8.912068 3.017857 11.033335 1.399102 9.211227 27 C 8.141725 3.764940 9.692258 1.398723 8.032198 28 C 9.995433 4.397587 12.129769 2.417553 10.092160 29 C 9.312733 4.943826 10.918449 2.418304 9.024330 30 C 10.181271 5.202190 12.082160 2.792497 10.010651 31 C 11.436557 6.605410 13.347082 4.219186 11.123992 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781003 6.088313 4.662170 3.880042 34 H 2.642331 4.406379 5.187465 5.937624 4.126722 35 H 6.316112 4.846484 5.701580 4.826161 6.494174 36 H 5.972456 5.788610 4.296659 6.344203 6.424801 37 H 6.863818 4.692736 5.909573 5.329494 7.510079 38 H 3.744416 5.590449 5.040292 5.599650 3.221452 39 H 4.668041 7.182965 3.362981 7.318970 4.213244 40 H 4.590017 8.502955 2.156413 9.959692 5.817716 41 H 5.635125 9.354002 2.137026 9.740805 5.273947 42 H 1.077115 6.822416 4.895920 8.238582 3.143566 43 H 7.510388 1.076282 9.768414 2.937890 8.441069 44 H 3.128030 8.504432 5.727309 8.732705 1.077061 45 H 9.000478 2.719288 11.276698 2.156617 9.517859 46 H 7.565514 4.027278 8.792226 2.139469 7.354046 47 H 10.826346 5.055453 13.115520 3.397027 10.980794 48 H 9.686596 5.882196 11.069690 3.398080 9.185851 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060075 7.492686 8.367458 33 H 5.702917 5.016290 6.812746 6.247495 7.052015 34 H 6.926241 6.456364 8.163937 7.768368 8.540108 35 H 6.178321 4.575644 7.103816 5.757341 6.927433 36 H 7.654044 6.268891 8.694923 7.498409 8.630633 37 H 6.517151 5.458873 7.590522 6.699507 7.673561 38 H 6.893264 5.305073 7.759370 6.383450 7.540650 39 H 8.694854 6.926516 9.576437 7.997196 9.270022 40 H 11.122626 10.213087 12.353226 11.537694 12.547844 41 H 11.112819 9.388815 12.037329 10.458791 11.743687 42 H 9.189183 8.637809 10.351422 9.863897 10.662906 43 H 2.908257 4.307750 4.241245 5.305485 5.281394 44 H 9.824037 8.502763 10.603643 9.387232 10.406460 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370285 3.318742 0.000000 34 H 9.910103 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970887 2.478177 4.894820 4.821649 1.768291 38 H 8.713518 4.021779 2.544966 3.482257 3.454439 39 H 10.416530 4.278551 4.487977 4.651809 3.448762 40 H 13.901112 4.516160 6.118425 4.701613 6.455990 41 H 12.881665 5.766111 6.551622 6.204152 5.486878 42 H 11.964168 4.685927 3.630313 2.540546 6.708152 43 H 6.614304 5.154665 4.596284 5.166269 5.904617 44 H 11.432551 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834509 5.858940 6.894098 6.664662 46 H 4.584587 5.546183 4.578690 5.999419 3.685748 47 H 2.667728 8.937562 7.673799 8.976774 8.131332 48 H 2.667347 8.015279 6.767092 8.330913 5.952956 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609107 2.381028 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436649 6.201672 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337549 4.233909 43 H 6.830299 5.665757 6.565536 8.234423 9.341188 44 H 7.102127 8.264602 3.738329 4.569026 6.585340 45 H 7.989588 6.769707 7.381948 9.192485 11.158730 46 H 5.410905 4.803100 4.450003 5.924875 9.460792 47 H 9.690188 8.521531 8.767038 10.624916 13.251739 48 H 7.718313 7.075677 6.508998 7.981449 11.877584 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392880 7.468912 0.000000 44 H 5.468211 4.156292 9.291958 0.000000 45 H 11.550369 9.158322 2.244309 10.207777 0.000000 46 H 8.378513 8.120783 4.776521 7.797246 4.282076 47 H 13.082083 11.137510 4.688812 11.499860 2.448289 48 H 10.402314 10.322777 6.323703 9.440749 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012151850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613990355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000622 -0.000003304 -0.000002007 2 9 0.000000405 -0.000003342 -0.000000820 3 9 0.000000148 0.000000015 -0.000000509 4 8 -0.000000233 0.000001360 0.000000630 5 7 -0.000000547 -0.000001759 0.000003043 6 7 0.000000244 0.000000087 -0.000001348 7 7 -0.000000855 -0.000000187 0.000003776 8 7 -0.000000993 -0.000002364 0.000005016 9 7 -0.000000395 0.000004819 0.000000363 10 6 0.000000071 -0.000000300 -0.000000006 11 6 0.000000443 -0.000000614 -0.000001814 12 6 -0.000000136 -0.000001868 0.000001340 13 6 0.000000069 -0.000000187 -0.000000131 14 6 0.000000611 0.000001007 -0.000003092 15 6 0.000000522 -0.000000976 -0.000001779 16 6 0.000000206 -0.000001745 -0.000000483 17 6 -0.000000166 0.000001409 0.000000092 18 6 0.000000285 -0.000000653 -0.000001453 19 6 0.000000259 -0.000001704 -0.000000693 20 6 -0.000000100 0.000001503 0.000000044 21 6 -0.000000654 -0.000002756 0.000003726 22 6 0.000000534 -0.000002470 -0.000001614 23 6 0.000000062 -0.000000056 -0.000000444 24 6 0.000000212 0.000000494 -0.000000983 25 6 -0.000001021 -0.000000410 0.000005308 26 6 0.000000230 -0.000000191 -0.000001028 27 6 -0.000000011 0.000002338 -0.000000611 28 6 0.000000090 0.000000918 -0.000000697 29 6 -0.000000160 0.000003438 -0.000000205 30 6 -0.000000122 0.000002748 -0.000000323 31 6 -0.000000343 0.000003871 0.000000118 32 1 0.000000627 -0.000001808 -0.000002378 33 1 -0.000000244 -0.000001620 0.000001647 34 1 0.000000031 -0.000003165 0.000000790 35 1 0.000000412 0.000002200 -0.000002586 36 1 0.000000601 0.000001333 -0.000003184 37 1 0.000000906 0.000000733 -0.000004425 38 1 -0.000000521 0.000001436 0.000001914 39 1 -0.000000270 0.000002610 0.000000480 40 1 0.000000415 -0.000002920 -0.000001010 41 1 -0.000000236 0.000002765 0.000000248 42 1 -0.000000363 -0.000004187 0.000003049 43 1 0.000000615 -0.000003401 -0.000001658 44 1 -0.000001371 0.000000420 0.000006211 45 1 0.000000398 -0.000001597 -0.000001341 46 1 -0.000000066 0.000002854 -0.000000544 47 1 0.000000133 0.000000373 -0.000000714 48 1 -0.000000343 0.000004852 0.000000081 ------------------------------------------------------------------- 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 0.000000109 RMS 0.000000027 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= -1.36D-12 DEPred=-1.52D-11 R= 9.00D-02 Trust test= 9.00D-02 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00218 0.00320 0.00335 0.00618 Eigenvalues --- 0.00822 0.00996 0.01298 0.01476 0.01611 Eigenvalues --- 0.01717 0.01872 0.01979 0.02124 0.02131 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02237 Eigenvalues --- 0.02246 0.02254 0.02260 0.02283 0.02286 Eigenvalues --- 0.02306 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02549 0.02760 0.02829 0.03296 0.04058 Eigenvalues --- 0.04928 0.05126 0.05252 0.05399 0.05632 Eigenvalues --- 0.05677 0.05748 0.06029 0.06519 0.06621 Eigenvalues --- 0.07563 0.08292 0.08616 0.09425 0.12467 Eigenvalues --- 0.14806 0.15178 0.15544 0.15923 0.15990 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16021 Eigenvalues --- 0.16029 0.16066 0.16098 0.16555 0.17295 Eigenvalues --- 0.18170 0.19911 0.20787 0.21929 0.22176 Eigenvalues --- 0.22810 0.22977 0.23059 0.23992 0.24098 Eigenvalues --- 0.24273 0.24590 0.24763 0.24993 0.25075 Eigenvalues --- 0.25250 0.25885 0.27124 0.27190 0.27944 Eigenvalues --- 0.28719 0.29472 0.29953 0.30722 0.32323 Eigenvalues --- 0.33274 0.33460 0.34384 0.34682 0.34979 Eigenvalues --- 0.35020 0.35050 0.35430 0.35484 0.35807 Eigenvalues --- 0.35935 0.35952 0.35984 0.36031 0.36068 Eigenvalues --- 0.36155 0.36357 0.36508 0.36574 0.36863 Eigenvalues --- 0.37771 0.41326 0.42350 0.42732 0.43057 Eigenvalues --- 0.43782 0.45088 0.45784 0.46427 0.46940 Eigenvalues --- 0.47090 0.47475 0.47906 0.48240 0.48416 Eigenvalues --- 0.48728 0.49527 0.50166 0.51927 0.52834 Eigenvalues --- 0.53652 0.53796 0.56065 0.57390 0.61736 Eigenvalues --- 0.65904 0.66592 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.56987824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65551 0.34449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 0.00000 -0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.458549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564379 2.599754 2 9 0 -3.557552 -0.955294 1.729931 3 9 0 -6.923242 -0.957195 -1.512703 4 8 0 -0.782801 0.323089 -1.210246 5 7 0 -2.190547 1.985940 0.815591 6 7 0 1.565209 -1.041313 0.233673 7 7 0 -1.982718 2.729264 -0.292260 8 7 0 -3.806384 3.454611 0.811059 9 7 0 8.667088 0.760910 -1.745555 10 6 0 -1.503990 -0.181541 -0.113308 11 6 0 -0.863008 -1.542946 0.272753 12 6 0 -1.380968 0.814013 1.059722 13 6 0 -2.968601 -0.394070 -0.487072 14 6 0 -0.774516 -2.470683 -0.935635 15 6 0 0.493456 -1.360923 0.887029 16 6 0 -3.929609 -0.773152 0.442980 17 6 0 -3.407206 -0.213275 -1.795955 18 6 0 2.658375 -0.932557 1.061922 19 6 0 -5.260545 -0.969096 0.133827 20 6 0 -4.733943 -0.399388 -2.159471 21 6 0 -3.286350 2.421599 1.449600 22 6 0 2.399052 -1.179725 2.382779 23 6 0 -5.637133 -0.774506 -1.182898 24 6 0 3.955786 -0.572924 0.480538 25 6 0 -2.976773 3.597027 -0.247086 26 6 0 5.120965 -0.528593 1.253764 27 6 0 4.037067 -0.265597 -0.881582 28 6 0 6.333040 -0.185211 0.687656 29 6 0 5.244443 0.078406 -1.459391 30 6 0 6.401136 0.120778 -0.675782 31 6 0 7.651162 0.474093 -1.265737 32 1 0 -1.516322 -1.984646 1.025807 33 1 0 -0.338649 1.115816 1.145256 34 1 0 -1.705260 0.377025 1.998948 35 1 0 -0.101529 -2.047659 -1.677048 36 1 0 -1.756196 -2.607073 -1.386120 37 1 0 -0.393826 -3.444349 -0.632696 38 1 0 -1.026848 1.259196 -1.300694 39 1 0 -2.679460 0.074642 -2.539644 40 1 0 -5.971754 -1.258823 0.891609 41 1 0 -5.066906 -0.258262 -3.176692 42 1 0 -3.653776 1.967947 2.354793 43 1 0 3.073766 -1.158460 3.221047 44 1 0 -3.098786 4.356363 -1.001130 45 1 0 5.086006 -0.768591 2.306822 46 1 0 3.137346 -0.299957 -1.477260 47 1 0 7.227828 -0.154627 1.292050 48 1 0 5.298330 0.314910 -2.512165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941222 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858867 7 N 5.852271 4.488354 6.283966 2.841158 1.350206 8 N 7.008613 4.511486 5.880366 4.799391 2.183562 9 N 9.328481 12.824437 15.686443 9.475159 11.222674 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543388 2.883946 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282646 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251760 9.921526 4.310578 5.664834 19 C 6.520940 2.334078 2.340035 4.850408 4.315313 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785906 3.399344 5.780871 4.212633 1.338862 22 C 1.710312 5.996476 10.105912 5.029162 5.791540 23 C 7.462320 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066793 5.110361 6.666142 25 C 6.972028 4.996952 6.157706 4.057076 2.083995 26 C 4.692373 8.702038 12.365272 6.453771 7.744229 27 C 4.963141 8.060640 11.000227 4.866795 6.836153 28 C 6.063411 9.975129 13.459813 7.382114 8.796693 29 C 6.277318 9.418887 12.211792 6.037352 8.005829 30 C 6.748412 10.301498 13.394085 7.206632 8.917401 31 C 8.171193 11.689844 14.646598 8.435497 10.172357 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236832 3.872039 7.397229 2.524694 2.072516 34 H 3.184703 2.297484 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181425 36 H 4.820695 3.960181 5.425541 3.092617 5.111943 37 H 3.909464 4.667608 7.042274 3.831247 5.900320 38 H 5.131442 4.526933 6.302761 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892261 40 H 6.938971 2.573574 2.603272 5.817686 4.983151 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648177 2.990828 5.848366 4.863904 2.123795 43 H 2.442502 6.799933 11.062959 6.058420 6.586840 44 H 7.925253 5.990230 6.566739 4.655622 3.121582 45 H 4.421346 8.664800 12.603427 6.928523 7.922085 46 H 4.892422 7.452328 10.082095 3.978320 6.234495 47 H 6.760323 10.823920 14.448652 8.405943 9.670307 48 H 7.097915 9.901285 12.328179 6.218940 8.363586 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927253 13.014600 0.000000 10 C 3.206179 2.955332 4.401940 10.344238 0.000000 11 C 2.479798 4.452501 5.824844 10.010197 1.553488 12 C 3.578345 2.420361 3.594055 10.432442 1.543457 13 C 4.636144 3.281026 4.147212 11.760400 1.526419 14 C 2.980720 5.377093 6.881299 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245545 12.877104 2.557947 17 C 5.434147 3.598444 4.517660 12.113635 2.540579 18 C 1.375804 6.064857 7.816859 6.845027 4.389814 19 C 6.826865 4.960198 4.705572 14.159941 3.846170 20 C 6.768938 4.565542 4.953556 13.457535 3.829731 21 C 6.083408 2.197314 1.321092 12.484053 3.520770 22 C 2.309352 6.452592 7.902836 7.752256 4.739257 23 C 7.345174 5.140466 5.021249 14.397389 4.310279 24 C 2.448507 6.838676 8.751089 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077602 4.057655 26 C 3.734551 7.966564 9.785676 4.820137 6.773430 27 C 2.820569 6.749393 8.844473 4.820504 5.594695 28 C 4.865309 8.866016 10.773647 3.501919 7.877855 29 C 4.202024 7.785955 9.923264 3.501742 6.886280 30 C 5.056062 8.788647 10.840600 2.586256 7.930876 31 C 6.448528 9.942088 12.019648 1.159566 9.250662 32 H 3.318612 4.916887 5.905592 10.905061 2.132820 33 H 3.018089 2.715259 4.196050 9.464990 2.150613 34 H 3.977919 3.295398 3.911182 11.034232 2.194112 35 H 2.727930 5.317471 7.084603 9.207681 2.809729 36 H 4.013360 5.452003 6.765714 10.959806 2.750794 37 H 3.219160 6.383884 7.831068 10.051011 3.485419 38 H 3.790170 2.022802 4.123732 9.716923 1.926986 39 H 5.191711 3.547281 4.890947 11.394985 2.708223 40 H 7.568751 5.763574 5.187656 15.010984 4.704393 41 H 7.498580 5.172762 5.592539 13.845918 4.699424 42 H 6.386908 3.221634 2.148621 13.041223 3.915789 43 H 3.348711 7.281879 8.626989 7.722458 5.747011 44 H 7.239647 2.096558 2.144267 12.325471 4.891234 45 H 4.094916 8.304040 9.957276 5.620079 7.044835 46 H 2.438958 6.065926 8.218793 5.636973 4.839048 47 H 5.828519 9.780646 11.619458 3.483780 8.844230 48 H 4.828578 7.985659 10.188099 3.483552 7.229975 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994420 5.376885 22 C 3.901946 4.473704 6.137182 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544366 6.993954 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641941 8.275850 6.581936 4.716047 27 C 5.193731 5.855709 7.017943 5.293076 4.109124 28 C 7.334760 7.787350 9.377854 7.640407 5.960100 29 C 6.552104 7.126228 8.283884 6.557441 5.490831 30 C 7.512356 8.003356 9.385769 7.633687 6.287964 31 C 8.884058 9.332882 10.683604 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944658 2.859096 3.758295 6.230449 5.516815 43 H 4.933402 5.329787 7.130543 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334654 6.773599 8.533628 6.910598 4.843364 46 H 4.539867 5.300224 6.186430 4.506448 3.702116 47 H 8.272124 8.666235 10.353250 8.623469 6.853536 48 H 7.012096 7.590818 8.540832 6.864724 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410792 4.182200 6.836695 4.138299 4.804049 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715272 1.466499 9.231354 9.083565 25 C 4.525766 4.135538 7.347484 5.119589 4.766152 26 C 9.090109 9.062556 2.502867 10.451031 10.430057 27 C 8.091972 7.500401 2.474437 9.379315 8.864622 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407837 8.663105 3.750576 10.676627 10.014319 30 C 10.429528 9.877751 4.258802 11.740447 11.245528 31 C 11.772409 11.092390 5.685472 13.067277 12.447994 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651271 4.234474 5.202709 35 H 4.557750 3.782407 4.045056 5.572971 4.940525 36 H 3.381213 2.936677 5.318397 4.156160 3.786678 37 H 4.560059 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842457 4.895570 4.994730 4.151018 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353317 4.695448 7.065953 4.017539 5.210529 43 H 7.544096 8.250254 2.210294 8.889742 9.512438 44 H 5.393296 4.648490 8.085404 5.858484 5.160684 45 H 9.206261 9.448588 2.733140 10.574177 10.794234 46 H 7.338467 6.552880 2.660271 8.577174 7.901423 47 H 11.206780 11.074438 4.640910 12.568385 12.452184 48 H 9.750468 8.750903 4.615154 10.960829 10.063852 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761441 8.801053 0.000000 24 C 7.896504 2.531827 9.738159 0.000000 25 C 2.087154 7.657222 5.202266 8.122703 0.000000 26 C 8.912066 3.017856 11.033334 1.399102 9.211224 27 C 8.141736 3.764940 9.692261 1.398723 8.032210 28 C 9.995433 4.397586 12.129769 2.417553 10.092160 29 C 9.312744 4.943826 10.918452 2.418304 9.024343 30 C 10.181277 5.202190 12.082162 2.792497 10.010658 31 C 11.436564 6.605410 13.347084 4.219186 11.124000 32 H 4.767346 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781002 6.088313 4.662173 3.880042 34 H 2.642331 4.406379 5.187465 5.937626 4.126722 35 H 6.316112 4.846485 5.701579 4.826160 6.494174 36 H 5.972455 5.788610 4.296659 6.344202 6.424802 37 H 6.863818 4.692737 5.909573 5.329493 7.510079 38 H 3.744415 5.590448 5.040292 5.599651 3.221452 39 H 4.668039 7.182964 3.362981 7.318970 4.213243 40 H 4.590017 8.502955 2.156413 9.959692 5.817716 41 H 5.635123 9.354001 2.137026 9.740806 5.273946 42 H 1.077115 6.822416 4.895918 8.238585 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441068 44 H 3.128030 8.504430 5.727308 8.732708 1.077061 45 H 9.000471 2.719287 11.276697 2.156617 9.517850 46 H 7.565530 4.027278 8.792230 2.139469 7.354064 47 H 10.826343 5.055452 13.115519 3.397027 10.980790 48 H 9.686612 5.882196 11.069694 3.398080 9.185870 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702915 5.016300 6.812746 6.247505 7.052020 34 H 6.926239 6.456371 8.163937 7.768375 8.540111 35 H 6.178323 4.575640 7.103818 5.757338 6.927432 36 H 7.654045 6.268888 8.694924 7.498407 8.630633 37 H 6.517153 5.458866 7.590523 6.699500 7.673559 38 H 6.893262 5.305081 7.759369 6.383458 7.540654 39 H 8.694853 6.926519 9.576438 7.997199 9.270024 40 H 11.122626 10.213089 12.353226 11.537697 12.547845 41 H 11.112818 9.388818 12.037329 10.458794 11.743688 42 H 9.189182 8.637819 10.351422 9.863908 10.662912 43 H 2.908257 4.307751 4.241244 5.305486 5.281393 44 H 9.824034 8.502776 10.603643 9.387246 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370291 3.318742 0.000000 34 H 9.910107 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970884 2.478177 4.894820 4.821649 1.768291 38 H 8.713522 4.021779 2.544966 3.482256 3.454439 39 H 10.416533 4.278551 4.487977 4.651808 3.448762 40 H 13.901114 4.516160 6.118425 4.701613 6.455989 41 H 12.881667 5.766112 6.551622 6.204152 5.486879 42 H 11.964174 4.685926 3.630314 2.540547 6.708151 43 H 6.614304 5.154665 4.596282 5.166268 5.904617 44 H 11.432560 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834510 5.858933 6.894092 6.664665 46 H 4.584587 5.546183 4.578705 5.999429 3.685741 47 H 2.667728 8.937562 7.673796 8.976771 8.131334 48 H 2.667347 8.015278 6.767105 8.330923 5.952951 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061802 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436650 6.201673 4.705753 2.493301 4.286134 42 H 6.206936 6.988942 4.556936 5.337547 4.233907 43 H 6.830300 5.665758 6.565534 8.234422 9.341187 44 H 7.102127 8.264603 3.738329 4.569025 6.585341 45 H 7.989591 6.769712 7.381943 9.192483 11.158728 46 H 5.410900 4.803089 4.450016 5.924881 9.460796 47 H 9.690190 8.521534 8.767035 10.624915 13.251739 48 H 7.718309 7.075668 6.509010 7.981455 11.877588 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392880 7.468912 0.000000 44 H 5.468210 4.156292 9.291956 0.000000 45 H 11.550367 9.158315 2.244307 10.207768 0.000000 46 H 8.378517 8.120798 4.776521 7.797266 4.282076 47 H 13.082083 11.137507 4.688810 11.499855 2.448289 48 H 10.402319 10.322791 6.323704 9.440769 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011217774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613056272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2776 2557. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003263 -0.000001963 2 9 0.000000412 -0.000003337 -0.000000799 3 9 0.000000188 0.000000021 -0.000000497 4 8 -0.000000210 0.000001333 0.000000639 5 7 -0.000000612 -0.000001824 0.000003195 6 7 0.000000196 0.000000112 -0.000001199 7 7 -0.000000657 0.000000079 0.000003610 8 7 -0.000000664 -0.000002322 0.000005212 9 7 -0.000000433 0.000004818 0.000000381 10 6 0.000000142 -0.000000318 -0.000000042 11 6 0.000000478 -0.000000641 -0.000001795 12 6 -0.000000050 -0.000001996 0.000001337 13 6 0.000000124 -0.000000154 -0.000000118 14 6 0.000000614 0.000001035 -0.000003088 15 6 0.000000651 -0.000000986 -0.000001902 16 6 0.000000149 -0.000001772 -0.000000397 17 6 -0.000000240 0.000001410 -0.000000024 18 6 0.000000220 -0.000000623 -0.000001669 19 6 0.000000215 -0.000001698 -0.000000729 20 6 -0.000000104 0.000001492 0.000000075 21 6 -0.000000975 -0.000002638 0.000003638 22 6 0.000000588 -0.000002512 -0.000001582 23 6 0.000000051 -0.000000047 -0.000000474 24 6 0.000000227 0.000000507 -0.000000987 25 6 -0.000001305 -0.000000642 0.000005221 26 6 0.000000178 -0.000000223 -0.000001028 27 6 -0.000000024 0.000002339 -0.000000551 28 6 0.000000090 0.000000882 -0.000000631 29 6 -0.000000239 0.000003455 -0.000000227 30 6 -0.000000175 0.000002745 -0.000000329 31 6 -0.000000190 0.000003907 0.000000050 32 1 0.000000609 -0.000001807 -0.000002371 33 1 -0.000000226 -0.000001605 0.000001644 34 1 0.000000010 -0.000003164 0.000000812 35 1 0.000000402 0.000002193 -0.000002574 36 1 0.000000589 0.000001329 -0.000003192 37 1 0.000000902 0.000000736 -0.000004425 38 1 -0.000000536 0.000001453 0.000001918 39 1 -0.000000257 0.000002603 0.000000484 40 1 0.000000421 -0.000002915 -0.000001004 41 1 -0.000000224 0.000002760 0.000000264 42 1 -0.000000332 -0.000004198 0.000003024 43 1 0.000000638 -0.000003412 -0.000001624 44 1 -0.000001342 0.000000399 0.000006226 45 1 0.000000412 -0.000001622 -0.000001351 46 1 -0.000000057 0.000002878 -0.000000529 47 1 0.000000164 0.000000351 -0.000000713 48 1 -0.000000335 0.000004883 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 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 0.000000340 RMS 0.000000049 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= -2.14D-11 DEPred=-3.46D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00238 0.00325 0.00385 0.00630 Eigenvalues --- 0.00821 0.00997 0.01291 0.01480 0.01611 Eigenvalues --- 0.01722 0.01872 0.01980 0.02123 0.02133 Eigenvalues --- 0.02181 0.02190 0.02208 0.02231 0.02236 Eigenvalues --- 0.02245 0.02254 0.02260 0.02284 0.02286 Eigenvalues --- 0.02305 0.02317 0.02320 0.02335 0.02518 Eigenvalues --- 0.02548 0.02762 0.02823 0.03294 0.04044 Eigenvalues --- 0.04931 0.05101 0.05249 0.05432 0.05638 Eigenvalues --- 0.05677 0.05748 0.06046 0.06513 0.06604 Eigenvalues --- 0.07566 0.08278 0.08654 0.09409 0.12479 Eigenvalues --- 0.14786 0.15207 0.15545 0.15940 0.15989 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16021 Eigenvalues --- 0.16030 0.16065 0.16096 0.16621 0.17310 Eigenvalues --- 0.18111 0.19935 0.20673 0.21918 0.22195 Eigenvalues --- 0.22739 0.22881 0.23113 0.24022 0.24114 Eigenvalues --- 0.24290 0.24558 0.24761 0.24988 0.25072 Eigenvalues --- 0.25263 0.25901 0.27001 0.27212 0.27876 Eigenvalues --- 0.28652 0.29500 0.29955 0.30477 0.32143 Eigenvalues --- 0.33314 0.33461 0.34365 0.34685 0.34982 Eigenvalues --- 0.35017 0.35054 0.35436 0.35476 0.35815 Eigenvalues --- 0.35933 0.35953 0.35983 0.36028 0.36067 Eigenvalues --- 0.36158 0.36348 0.36527 0.36575 0.36902 Eigenvalues --- 0.37697 0.41356 0.42322 0.42712 0.43054 Eigenvalues --- 0.43780 0.45006 0.45638 0.46421 0.47018 Eigenvalues --- 0.47239 0.47476 0.48068 0.48283 0.48452 Eigenvalues --- 0.48711 0.49682 0.50188 0.51919 0.52707 Eigenvalues --- 0.53654 0.53806 0.56093 0.57378 0.61462 Eigenvalues --- 0.65896 0.66678 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.24529981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52639 0.47361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 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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 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.403157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564383 2.599754 2 9 0 -3.557552 -0.955290 1.729932 3 9 0 -6.923243 -0.957192 -1.512700 4 8 0 -0.782801 0.323086 -1.210248 5 7 0 -2.190545 1.985940 0.815588 6 7 0 1.565208 -1.041314 0.233674 7 7 0 -1.982717 2.729263 -0.292264 8 7 0 -3.806380 3.454612 0.811058 9 7 0 8.667086 0.760916 -1.745553 10 6 0 -1.503989 -0.181542 -0.113309 11 6 0 -0.863009 -1.542947 0.272753 12 6 0 -1.380966 0.814012 1.059720 13 6 0 -2.968601 -0.394070 -0.487072 14 6 0 -0.774517 -2.470686 -0.935634 15 6 0 0.493456 -1.360925 0.887029 16 6 0 -3.929609 -0.773150 0.442981 17 6 0 -3.407207 -0.213277 -1.795955 18 6 0 2.658374 -0.932558 1.061922 19 6 0 -5.260545 -0.969093 0.133829 20 6 0 -4.733944 -0.399390 -2.159470 21 6 0 -3.286346 2.421600 1.449599 22 6 0 2.399052 -1.179728 2.382779 23 6 0 -5.637133 -0.774505 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976772 3.597026 -0.247089 26 6 0 5.120965 -0.528597 1.253764 27 6 0 4.037065 -0.265591 -0.881580 28 6 0 6.333040 -0.185213 0.687656 29 6 0 5.244441 0.078413 -1.459389 30 6 0 6.401135 0.120782 -0.675780 31 6 0 7.651160 0.474098 -1.265735 32 1 0 -1.516323 -1.984646 1.025807 33 1 0 -0.338646 1.115815 1.145253 34 1 0 -1.705257 0.377025 1.998947 35 1 0 -0.101530 -2.047662 -1.677047 36 1 0 -1.756197 -2.607075 -1.386119 37 1 0 -0.393828 -3.444352 -0.632694 38 1 0 -1.026848 1.259193 -1.300698 39 1 0 -2.679460 0.074638 -2.539645 40 1 0 -5.971754 -1.258818 0.891612 41 1 0 -5.066906 -0.258265 -3.176692 42 1 0 -3.653771 1.967950 2.354793 43 1 0 3.073766 -1.158463 3.221047 44 1 0 -3.098786 4.356361 -1.001134 45 1 0 5.086006 -0.768600 2.306821 46 1 0 3.137343 -0.299948 -1.477257 47 1 0 7.227829 -0.154633 1.292050 48 1 0 5.298327 0.314922 -2.512162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518645 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039982 2.975036 0.000000 6 N 2.557699 5.337496 8.666643 3.075653 4.858865 7 N 5.852273 4.488352 6.283964 2.841158 1.350206 8 N 7.008613 4.511483 5.880366 4.799392 2.183562 9 N 9.328481 12.824435 15.686442 9.475157 11.222667 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445141 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140888 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310578 5.664832 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785906 3.399342 5.780872 4.212634 1.338862 22 C 1.710312 5.996475 10.105912 5.029163 5.791540 23 C 7.462319 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066793 5.110361 6.666139 25 C 6.972030 4.996949 6.157704 4.057077 2.083995 26 C 4.692373 8.702037 12.365272 6.453772 7.744228 27 C 4.963141 8.060638 11.000226 4.866792 6.836146 28 C 6.063411 9.975127 13.459813 7.382113 8.796691 29 C 6.277317 9.418885 12.211791 6.037348 8.005822 30 C 6.748412 10.301496 13.394085 7.206630 8.917396 31 C 8.171193 11.689842 14.646597 8.435495 10.172351 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974422 6.910275 2.510474 5.181425 36 H 4.820694 3.960183 5.425542 3.092616 5.111943 37 H 3.909463 4.667609 7.042274 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522106 39 H 6.390514 4.478961 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648176 2.990826 5.848368 4.863904 2.123795 43 H 2.442502 6.799932 11.062959 6.058421 6.586840 44 H 7.925255 5.990227 6.566736 4.655622 3.121582 45 H 4.421346 8.664800 12.603427 6.928524 7.922087 46 H 4.892422 7.452326 10.082094 3.978316 6.234486 47 H 6.760323 10.823919 14.448652 8.405944 9.670306 48 H 7.097915 9.901282 12.328178 6.218936 8.363577 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589601 10.927248 13.014592 0.000000 10 C 3.206178 2.955332 4.401940 10.344236 0.000000 11 C 2.479798 4.452501 5.824844 10.010197 1.553488 12 C 3.578342 2.420361 3.594055 10.432436 1.543457 13 C 4.636143 3.281025 4.147212 11.760398 1.526419 14 C 2.980721 5.377093 6.881299 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526144 16 C 5.505337 4.074048 4.245543 12.877103 2.557947 17 C 5.434146 3.598444 4.517662 12.113634 2.540580 18 C 1.375804 6.064856 7.816856 6.845027 4.389813 19 C 6.826865 4.960196 4.705571 14.159940 3.846170 20 C 6.768938 4.565542 4.953558 13.457534 3.829731 21 C 6.083406 2.197315 1.321092 12.484046 3.520771 22 C 2.309352 6.452593 7.902835 7.752256 4.739257 23 C 7.345174 5.140464 5.021249 14.397388 4.310279 24 C 2.448507 6.838674 8.751086 5.378752 5.505903 25 C 6.509602 1.320303 1.352112 12.077596 4.057655 26 C 3.734551 7.966565 9.785675 4.820137 6.773430 27 C 2.820570 6.749387 8.844466 4.820504 5.594692 28 C 4.865309 8.866015 10.773644 3.501919 7.877854 29 C 4.202024 7.785948 9.923256 3.501742 6.886277 30 C 5.056062 8.788642 10.840594 2.586256 7.930874 31 C 6.448528 9.942083 12.019641 1.159566 9.250660 32 H 3.318612 4.916886 5.905592 10.905061 2.132820 33 H 3.018086 2.715260 4.196050 9.464984 2.150613 34 H 3.977916 3.295398 3.911181 11.034226 2.194112 35 H 2.727931 5.317472 7.084604 9.207683 2.809729 36 H 4.013361 5.452003 6.765715 10.959807 2.750794 37 H 3.219162 6.383884 7.831069 10.051015 3.485419 38 H 3.790169 2.022802 4.123733 9.716919 1.926986 39 H 5.191710 3.547282 4.890950 11.394984 2.708223 40 H 7.568751 5.763572 5.187654 15.010982 4.704393 41 H 7.498580 5.172762 5.592542 13.845917 4.699424 42 H 6.386905 3.221634 2.148621 13.041215 3.915789 43 H 3.348711 7.281881 8.626988 7.722458 5.747011 44 H 7.239646 2.096558 2.144267 12.325466 4.891234 45 H 4.094916 8.304043 9.957277 5.620079 7.044835 46 H 2.438958 6.065917 8.218784 5.636973 4.839043 47 H 5.828519 9.780647 11.619457 3.483780 8.844230 48 H 4.828578 7.985649 10.188088 3.483552 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659986 4.400771 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376884 22 C 3.901946 4.473703 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544362 6.993953 5.289877 3.574059 25 C 5.581896 3.464031 3.998313 6.491621 6.157108 26 C 6.148108 6.641940 8.275849 6.581936 4.716047 27 C 5.193731 5.855703 7.017941 5.293079 4.109124 28 C 7.334760 7.787347 9.377853 7.640407 5.960100 29 C 6.552104 7.126222 8.283882 6.557444 5.490831 30 C 7.512356 8.003351 9.385768 7.633689 6.287964 31 C 8.884058 9.332877 10.683602 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015156 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944658 2.859096 3.758297 6.230449 5.516813 43 H 4.933402 5.329787 7.130543 5.814568 3.485201 44 H 6.436095 4.443676 4.779937 7.212148 7.011185 45 H 6.334653 6.773600 8.533628 6.910596 4.843364 46 H 4.539868 5.300215 6.186427 4.506452 3.702116 47 H 8.272124 8.666233 10.353250 8.623469 6.853536 48 H 7.012096 7.590810 8.540829 6.864728 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410791 4.182202 6.836693 4.138298 4.804051 22 C 6.631747 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715271 1.466499 9.231353 9.083564 25 C 4.525764 4.135538 7.347483 5.119586 4.766151 26 C 9.090108 9.062556 2.502867 10.451030 10.430057 27 C 8.091970 7.500400 2.474436 9.379313 8.864621 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407835 8.663103 3.750576 10.676625 10.014318 30 C 10.429526 9.877750 4.258802 11.740446 11.245528 31 C 11.772407 11.092389 5.685472 13.067276 12.447994 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948165 4.200758 4.651268 4.234474 5.202710 35 H 4.557752 3.782408 4.045056 5.572973 4.940526 36 H 3.381215 2.936677 5.318397 4.156162 3.786678 37 H 4.560060 4.568749 4.300787 5.513565 5.517195 38 H 3.949286 2.842456 4.895570 4.994729 4.151018 39 H 3.343304 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353318 4.695451 7.065949 4.017540 5.210532 43 H 7.544096 8.250254 2.210294 8.889742 9.512438 44 H 5.393294 4.648489 8.085404 5.858481 5.160682 45 H 9.206261 9.448588 2.733140 10.574177 10.794234 46 H 7.338464 6.552878 2.660271 8.577172 7.901421 47 H 11.206779 11.074439 4.640910 12.568385 12.452184 48 H 9.750466 8.750901 4.615153 10.960827 10.063851 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761441 8.801052 0.000000 24 C 7.896500 2.531827 9.738158 0.000000 25 C 2.087154 7.657223 5.202264 8.122701 0.000000 26 C 8.912064 3.017856 11.033334 1.399102 9.211225 27 C 8.141728 3.764940 9.692260 1.398723 8.032204 28 C 9.995430 4.397586 12.129768 2.417553 10.092159 29 C 9.312736 4.943826 10.918451 2.418304 9.024336 30 C 10.181272 5.202190 12.082161 2.792497 10.010654 31 C 11.436557 6.605410 13.347083 4.219186 11.123995 32 H 4.767346 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781003 6.088313 4.662169 3.880042 34 H 2.642331 4.406377 5.187466 5.937622 4.126722 35 H 6.316113 4.846484 5.701581 4.826161 6.494175 36 H 5.972456 5.788610 4.296660 6.344203 6.424801 37 H 6.863818 4.692737 5.909573 5.329495 7.510079 38 H 3.744416 5.590449 5.040292 5.599650 3.221453 39 H 4.668042 7.182965 3.362981 7.318970 4.213245 40 H 4.590015 8.502954 2.156413 9.959692 5.817712 41 H 5.635125 9.354001 2.137026 9.740806 5.273946 42 H 1.077114 6.822413 4.895920 8.238581 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441069 44 H 3.128030 8.504432 5.727306 8.732707 1.077061 45 H 9.000472 2.719287 11.276697 2.156617 9.517853 46 H 7.565520 4.027278 8.792229 2.139469 7.354055 47 H 10.826341 5.055452 13.115519 3.397027 10.980790 48 H 9.686602 5.882196 11.069692 3.398080 9.185860 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060075 7.492686 8.367459 33 H 5.702913 5.016292 6.812743 6.247497 7.052014 34 H 6.926237 6.456365 8.163934 7.768369 8.540106 35 H 6.178322 4.575643 7.103818 5.757341 6.927433 36 H 7.654045 6.268890 8.694924 7.498409 8.630634 37 H 6.517154 5.458871 7.590525 6.699506 7.673562 38 H 6.893262 5.305077 7.759369 6.383454 7.540652 39 H 8.694854 6.926518 9.576438 7.997198 9.270023 40 H 11.122625 10.213088 12.353226 11.537695 12.547844 41 H 11.112819 9.388817 12.037329 10.458793 11.743688 42 H 9.189179 8.637811 10.351418 9.863899 10.662905 43 H 2.908257 4.307750 4.241244 5.305485 5.281393 44 H 9.824036 8.502770 10.603643 9.387239 10.406463 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370285 3.318743 0.000000 34 H 9.910102 2.561286 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502469 4.719874 4.512884 1.770736 37 H 8.970888 2.478177 4.894820 4.821649 1.768291 38 H 8.713519 4.021779 2.544966 3.482257 3.454439 39 H 10.416532 4.278550 4.487977 4.651809 3.448762 40 H 13.901113 4.516160 6.118425 4.701614 6.455991 41 H 12.881667 5.766111 6.551622 6.204153 5.486879 42 H 11.964167 4.685926 3.630313 2.540546 6.708152 43 H 6.614303 5.154665 4.596283 5.166267 5.904617 44 H 11.432555 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834509 5.858935 6.894092 6.664663 46 H 4.584587 5.546183 4.578695 5.999422 3.685745 47 H 2.667728 8.937562 7.673795 8.976769 8.131334 48 H 2.667347 8.015279 6.767095 8.330915 5.952955 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977628 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705753 2.493301 4.286134 42 H 6.206937 6.988942 4.556937 5.337550 4.233908 43 H 6.830300 5.665758 6.565536 8.234423 9.341187 44 H 7.102126 8.264603 3.738330 4.569026 6.585337 45 H 7.989590 6.769711 7.381945 9.192484 11.158727 46 H 5.410903 4.803096 4.450009 5.924878 9.460794 47 H 9.690190 8.521534 8.767036 10.624915 13.251738 48 H 7.718312 7.075675 6.509004 7.981452 11.877587 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468210 4.156292 9.291958 0.000000 45 H 11.550368 9.158314 2.244307 10.207772 0.000000 46 H 8.378516 8.120788 4.776521 7.797256 4.282076 47 H 13.082083 11.137504 4.688811 11.499857 2.448289 48 H 10.402317 10.322781 6.323703 9.440759 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012504786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614343268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3161 615. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000705 -0.000003241 -0.000002052 2 9 0.000000392 -0.000003339 -0.000000860 3 9 0.000000076 0.000000005 -0.000000536 4 8 -0.000000235 0.000001409 0.000000647 5 7 -0.000000522 -0.000001707 0.000002921 6 7 0.000000291 0.000000137 -0.000001442 7 7 -0.000000899 -0.000000244 0.000004104 8 7 -0.000001074 -0.000002108 0.000005088 9 7 -0.000000347 0.000004831 0.000000344 10 6 -0.000000045 -0.000000275 0.000000044 11 6 0.000000423 -0.000000617 -0.000001855 12 6 -0.000000191 -0.000001760 0.000001349 13 6 -0.000000011 -0.000000244 -0.000000141 14 6 0.000000588 0.000001007 -0.000003086 15 6 0.000000367 -0.000001064 -0.000001693 16 6 0.000000296 -0.000001718 -0.000000597 17 6 -0.000000082 0.000001401 0.000000233 18 6 0.000000368 -0.000000667 -0.000001245 19 6 0.000000289 -0.000001707 -0.000000663 20 6 -0.000000092 0.000001515 0.000000005 21 6 -0.000000439 -0.000002987 0.000003612 22 6 0.000000519 -0.000002487 -0.000001642 23 6 0.000000095 -0.000000062 -0.000000375 24 6 0.000000175 0.000000493 -0.000000978 25 6 -0.000000993 -0.000000553 0.000005110 26 6 0.000000305 -0.000000178 -0.000001012 27 6 -0.000000005 0.000002340 -0.000000638 28 6 0.000000101 0.000000941 -0.000000790 29 6 -0.000000064 0.000003452 -0.000000193 30 6 -0.000000054 0.000002757 -0.000000306 31 6 -0.000000516 0.000003824 0.000000188 32 1 0.000000651 -0.000001803 -0.000002388 33 1 -0.000000264 -0.000001635 0.000001655 34 1 0.000000052 -0.000003154 0.000000771 35 1 0.000000419 0.000002201 -0.000002599 36 1 0.000000610 0.000001334 -0.000003182 37 1 0.000000913 0.000000717 -0.000004426 38 1 -0.000000497 0.000001416 0.000001886 39 1 -0.000000289 0.000002605 0.000000473 40 1 0.000000409 -0.000002922 -0.000001011 41 1 -0.000000246 0.000002767 0.000000229 42 1 -0.000000403 -0.000004200 0.000003098 43 1 0.000000577 -0.000003409 -0.000001713 44 1 -0.000001392 0.000000462 0.000006203 45 1 0.000000393 -0.000001604 -0.000001340 46 1 -0.000000092 0.000002858 -0.000000561 47 1 0.000000097 0.000000362 -0.000000722 48 1 -0.000000359 0.000004852 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 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 0.000000207 RMS 0.000000030 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= 2.50D-11 DEPred=-2.40D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00217 0.00328 0.00334 0.00624 Eigenvalues --- 0.00828 0.00997 0.01299 0.01476 0.01611 Eigenvalues --- 0.01720 0.01873 0.01978 0.02124 0.02132 Eigenvalues --- 0.02181 0.02190 0.02208 0.02231 0.02237 Eigenvalues --- 0.02246 0.02254 0.02260 0.02283 0.02286 Eigenvalues --- 0.02306 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02549 0.02761 0.02827 0.03299 0.04059 Eigenvalues --- 0.04935 0.05131 0.05250 0.05420 0.05633 Eigenvalues --- 0.05678 0.05748 0.06031 0.06520 0.06619 Eigenvalues --- 0.07571 0.08279 0.08612 0.09423 0.12470 Eigenvalues --- 0.14851 0.15156 0.15550 0.15937 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16030 0.16067 0.16101 0.16559 0.17312 Eigenvalues --- 0.18154 0.19929 0.20761 0.21913 0.22183 Eigenvalues --- 0.22804 0.22927 0.23078 0.24002 0.24096 Eigenvalues --- 0.24279 0.24562 0.24763 0.24995 0.25074 Eigenvalues --- 0.25252 0.25889 0.27098 0.27211 0.27941 Eigenvalues --- 0.28707 0.29471 0.29967 0.30742 0.32355 Eigenvalues --- 0.33296 0.33480 0.34368 0.34676 0.34980 Eigenvalues --- 0.35021 0.35053 0.35435 0.35487 0.35811 Eigenvalues --- 0.35935 0.35949 0.35984 0.36032 0.36069 Eigenvalues --- 0.36155 0.36360 0.36523 0.36581 0.36846 Eigenvalues --- 0.37739 0.41380 0.42392 0.42788 0.43070 Eigenvalues --- 0.43784 0.45026 0.45741 0.46422 0.46992 Eigenvalues --- 0.47117 0.47477 0.47951 0.48251 0.48420 Eigenvalues --- 0.48732 0.49560 0.50201 0.51924 0.52692 Eigenvalues --- 0.53659 0.53800 0.56094 0.57379 0.61627 Eigenvalues --- 0.65890 0.66731 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.15525538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52513 0.47487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 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2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 -0.00000 0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08314 0.00000 -0.00000 0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 0.00000 2.08445 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 -0.00000 0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 0.00000 2.10902 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-0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13625 -0.00000 -0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07015 -0.00000 -0.00000 0.00000 -0.00000 -3.07015 D90 0.07114 -0.00000 -0.00000 0.00000 -0.00000 0.07114 D91 0.07343 -0.00000 -0.00000 0.00000 -0.00000 0.07343 D92 -3.06846 -0.00000 -0.00000 0.00000 -0.00000 -3.06847 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 -0.00000 0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.033025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564378 2.599755 2 9 0 -3.557553 -0.955293 1.729931 3 9 0 -6.923241 -0.957195 -1.512704 4 8 0 -0.782801 0.323089 -1.210246 5 7 0 -2.190548 1.985940 0.815590 6 7 0 1.565209 -1.041313 0.233674 7 7 0 -1.982719 2.729264 -0.292261 8 7 0 -3.806384 3.454611 0.811059 9 7 0 8.667088 0.760909 -1.745556 10 6 0 -1.503989 -0.181541 -0.113307 11 6 0 -0.863008 -1.542946 0.272753 12 6 0 -1.380969 0.814013 1.059722 13 6 0 -2.968601 -0.394070 -0.487072 14 6 0 -0.774516 -2.470683 -0.935634 15 6 0 0.493457 -1.360922 0.887030 16 6 0 -3.929610 -0.773152 0.442980 17 6 0 -3.407206 -0.213275 -1.795955 18 6 0 2.658375 -0.932556 1.061922 19 6 0 -5.260545 -0.969096 0.133826 20 6 0 -4.733943 -0.399388 -2.159471 21 6 0 -3.286350 2.421599 1.449600 22 6 0 2.399053 -1.179724 2.382779 23 6 0 -5.637132 -0.774506 -1.182899 24 6 0 3.955786 -0.572924 0.480538 25 6 0 -2.976775 3.597027 -0.247086 26 6 0 5.120966 -0.528595 1.253764 27 6 0 4.037066 -0.265594 -0.881582 28 6 0 6.333041 -0.185213 0.687655 29 6 0 5.244442 0.078409 -1.459391 30 6 0 6.401136 0.120778 -0.675782 31 6 0 7.651162 0.474093 -1.265737 32 1 0 -1.516322 -1.984645 1.025808 33 1 0 -0.338649 1.115817 1.145256 34 1 0 -1.705260 0.377025 1.998948 35 1 0 -0.101529 -2.047659 -1.677047 36 1 0 -1.756196 -2.607074 -1.386119 37 1 0 -0.393826 -3.444349 -0.632694 38 1 0 -1.026848 1.259196 -1.300695 39 1 0 -2.679459 0.074641 -2.539644 40 1 0 -5.971754 -1.258822 0.891609 41 1 0 -5.066905 -0.258263 -3.176693 42 1 0 -3.653776 1.967948 2.354793 43 1 0 3.073767 -1.158459 3.221047 44 1 0 -3.098788 4.356361 -1.001131 45 1 0 5.086007 -0.768596 2.306821 46 1 0 3.137345 -0.299952 -1.477259 47 1 0 7.227830 -0.154632 1.292049 48 1 0 5.298329 0.314915 -2.512165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518643 4.240065 6.279779 0.000000 5 N 4.941222 3.369803 6.039982 2.975036 0.000000 6 N 2.557699 5.337497 8.666643 3.075653 4.858867 7 N 5.852271 4.488354 6.283965 2.841158 1.350206 8 N 7.008612 4.511485 5.880366 4.799392 2.183562 9 N 9.328481 12.824437 15.686442 9.475159 11.222674 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543388 2.883946 6.361709 2.398242 1.445141 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210181 1.351978 3.580559 3.719853 3.282646 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251760 9.921526 4.310578 5.664834 19 C 6.520940 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785905 3.399343 5.780871 4.212634 1.338862 22 C 1.710312 5.996476 10.105913 5.029162 5.791540 23 C 7.462320 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066793 5.110361 6.666143 25 C 6.972028 4.996951 6.157704 4.057076 2.083995 26 C 4.692373 8.702039 12.365273 6.453772 7.744231 27 C 4.963141 8.060640 11.000226 4.866794 6.836152 28 C 6.063411 9.975130 13.459813 7.382114 8.796695 29 C 6.277318 9.418887 12.211791 6.037351 8.005829 30 C 6.748412 10.301499 13.394085 7.206631 8.917402 31 C 8.171193 11.689844 14.646597 8.435497 10.172357 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236832 3.872039 7.397229 2.524694 2.072516 34 H 3.184702 2.297483 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910273 2.510474 5.181425 36 H 4.820695 3.960181 5.425540 3.092618 5.111943 37 H 3.909465 4.667608 7.042274 3.831247 5.900320 38 H 5.131442 4.526933 6.302760 0.971616 2.522105 39 H 6.390514 4.478961 4.486533 2.329451 3.892261 40 H 6.938971 2.573574 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648176 2.990827 5.848367 4.863904 2.123795 43 H 2.442502 6.799934 11.062959 6.058420 6.586841 44 H 7.925253 5.990229 6.566737 4.655622 3.121582 45 H 4.421346 8.664801 12.603428 6.928524 7.922088 46 H 4.892422 7.452328 10.082094 3.978318 6.234492 47 H 6.760323 10.823921 14.448652 8.405944 9.670310 48 H 7.097915 9.901285 12.328178 6.218939 8.363585 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927254 13.014600 0.000000 10 C 3.206179 2.955332 4.401940 10.344238 0.000000 11 C 2.479798 4.452501 5.824844 10.010197 1.553488 12 C 3.578345 2.420361 3.594055 10.432442 1.543457 13 C 4.636144 3.281025 4.147212 11.760400 1.526419 14 C 2.980720 5.377094 6.881299 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526144 16 C 5.505338 4.074049 4.245544 12.877104 2.557947 17 C 5.434146 3.598444 4.517661 12.113634 2.540580 18 C 1.375804 6.064857 7.816859 6.845027 4.389814 19 C 6.826865 4.960197 4.705572 14.159941 3.846170 20 C 6.768938 4.565542 4.953557 13.457534 3.829731 21 C 6.083408 2.197315 1.321092 12.484053 3.520770 22 C 2.309352 6.452593 7.902836 7.752256 4.739257 23 C 7.345174 5.140465 5.021249 14.397388 4.310279 24 C 2.448507 6.838677 8.751090 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077603 4.057655 26 C 3.734551 7.966566 9.785678 4.820137 6.773431 27 C 2.820570 6.749392 8.844472 4.820504 5.594695 28 C 4.865309 8.866018 10.773649 3.501919 7.877855 29 C 4.202024 7.785955 9.923263 3.501742 6.886280 30 C 5.056062 8.788647 10.840601 2.586256 7.930876 31 C 6.448528 9.942088 12.019648 1.159566 9.250662 32 H 3.318612 4.916886 5.905592 10.905061 2.132820 33 H 3.018090 2.715260 4.196050 9.464990 2.150613 34 H 3.977919 3.295398 3.911182 11.034232 2.194112 35 H 2.727930 5.317472 7.084603 9.207681 2.809729 36 H 4.013361 5.452003 6.765714 10.959806 2.750794 37 H 3.219161 6.383884 7.831068 10.051011 3.485419 38 H 3.790170 2.022802 4.123733 9.716923 1.926986 39 H 5.191710 3.547281 4.890948 11.394984 2.708223 40 H 7.568751 5.763573 5.187655 15.010984 4.704393 41 H 7.498580 5.172762 5.592540 13.845917 4.699424 42 H 6.386908 3.221634 2.148621 13.041223 3.915789 43 H 3.348711 7.281879 8.626989 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325473 4.891234 45 H 4.094916 8.304043 9.957279 5.620078 7.044836 46 H 2.438958 6.065923 8.218791 5.636973 4.839046 47 H 5.828519 9.780649 11.619461 3.483780 8.844231 48 H 4.828578 7.985657 10.188097 3.483552 7.229974 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259202 2.213810 19 C 4.436996 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793242 2.523255 3.432150 5.994420 5.376885 22 C 3.901946 4.473704 6.137182 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544366 6.993954 5.289876 3.574059 25 C 5.581895 3.464031 3.998313 6.491621 6.157108 26 C 6.148108 6.641942 8.275850 6.581935 4.716047 27 C 5.193731 5.855708 7.017942 5.293077 4.109124 28 C 7.334760 7.787351 9.377854 7.640406 5.960100 29 C 6.552104 7.126227 8.283883 6.557442 5.490831 30 C 7.512356 8.003356 9.385769 7.633687 6.287964 31 C 8.884058 9.332882 10.683604 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944658 2.859096 3.758296 6.230449 5.516815 43 H 4.933403 5.329788 7.130543 5.814568 3.485201 44 H 6.436095 4.443676 4.779937 7.212147 7.011184 45 H 6.334653 6.773602 8.533629 6.910597 4.843364 46 H 4.539868 5.300221 6.186429 4.506449 3.702116 47 H 8.272124 8.666237 10.353251 8.623468 6.853536 48 H 7.012096 7.590816 8.540831 6.864725 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410791 4.182200 6.836696 4.138298 4.804049 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715271 1.466499 9.231354 9.083564 25 C 4.525765 4.135537 7.347485 5.119587 4.766150 26 C 9.090110 9.062556 2.502867 10.451031 10.430057 27 C 8.091971 7.500400 2.474437 9.379314 8.864621 28 C 10.282390 10.051941 3.768524 11.633247 11.429354 29 C 9.407837 8.663104 3.750576 10.676627 10.014318 30 C 10.429528 9.877751 4.258802 11.740447 11.245528 31 C 11.772409 11.092390 5.685471 13.067277 12.447994 32 H 2.762492 3.830867 4.305379 3.980726 4.797096 33 H 4.117814 4.453454 3.631106 5.440120 5.704006 34 H 2.948165 4.200758 4.651272 4.234474 5.202710 35 H 4.557750 3.782407 4.045056 5.572970 4.940524 36 H 3.381213 2.936677 5.318397 4.156160 3.786677 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949286 2.842456 4.895570 4.994729 4.151018 39 H 3.343304 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353318 4.695449 7.065953 4.017539 5.210530 43 H 7.544097 8.250254 2.210294 8.889743 9.512438 44 H 5.393295 4.648489 8.085405 5.858482 5.160682 45 H 9.206262 9.448588 2.733140 10.574178 10.794234 46 H 7.338466 6.552879 2.660271 8.577173 7.901422 47 H 11.206781 11.074439 4.640910 12.568386 12.452184 48 H 9.750468 8.750902 4.615153 10.960829 10.063851 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761441 8.801053 0.000000 24 C 7.896504 2.531827 9.738159 0.000000 25 C 2.087154 7.657223 5.202264 8.122704 0.000000 26 C 8.912068 3.017856 11.033335 1.399102 9.211227 27 C 8.141735 3.764940 9.692260 1.398723 8.032210 28 C 9.995435 4.397586 12.129769 2.417553 10.092163 29 C 9.312744 4.943826 10.918451 2.418304 9.024343 30 C 10.181278 5.202190 12.082161 2.792497 10.010659 31 C 11.436565 6.605410 13.347083 4.219186 11.124001 32 H 4.767346 4.221306 4.829483 5.677520 5.908320 33 H 3.238307 3.781003 6.088313 4.662174 3.880042 34 H 2.642331 4.406379 5.187465 5.937627 4.126722 35 H 6.316112 4.846485 5.701579 4.826160 6.494174 36 H 5.972455 5.788610 4.296658 6.344202 6.424801 37 H 6.863818 4.692737 5.909573 5.329493 7.510079 38 H 3.744416 5.590448 5.040292 5.599651 3.221452 39 H 4.668040 7.182964 3.362981 7.318970 4.213243 40 H 4.590016 8.502955 2.156413 9.959693 5.817714 41 H 5.635124 9.354001 2.137026 9.740806 5.273945 42 H 1.077114 6.822416 4.895919 8.238586 3.143566 43 H 7.510388 1.076282 9.768414 2.937890 8.441069 44 H 3.128030 8.504431 5.727306 8.732709 1.077061 45 H 9.000474 2.719287 11.276697 2.156617 9.517854 46 H 7.565527 4.027278 8.792229 2.139469 7.354062 47 H 10.826346 5.055452 13.115520 3.397027 10.980793 48 H 9.686610 5.882196 11.069693 3.398080 9.185868 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060075 7.492686 8.367459 33 H 5.702916 5.016299 6.812747 6.247504 7.052020 34 H 6.926240 6.456371 8.163938 7.768375 8.540112 35 H 6.178322 4.575642 7.103817 5.757339 6.927432 36 H 7.654045 6.268889 8.694924 7.498408 8.630633 37 H 6.517152 5.458867 7.590522 6.699502 7.673559 38 H 6.893263 5.305080 7.759370 6.383457 7.540654 39 H 8.694853 6.926518 9.576437 7.997198 9.270023 40 H 11.122627 10.213089 12.353227 11.537697 12.547846 41 H 11.112818 9.388817 12.037329 10.458793 11.743688 42 H 9.189183 8.637817 10.351424 9.863907 10.662912 43 H 2.908257 4.307750 4.241244 5.305485 5.281393 44 H 9.824037 8.502775 10.603646 9.387245 10.406469 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370291 3.318742 0.000000 34 H 9.910107 2.561286 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719875 4.512884 1.770736 37 H 8.970884 2.478177 4.894821 4.821649 1.768291 38 H 8.713522 4.021779 2.544966 3.482257 3.454439 39 H 10.416532 4.278551 4.487977 4.651809 3.448762 40 H 13.901114 4.516160 6.118425 4.701613 6.455989 41 H 12.881666 5.766112 6.551621 6.204152 5.486878 42 H 11.964174 4.685926 3.630313 2.540546 6.708151 43 H 6.614303 5.154665 4.596283 5.166269 5.904618 44 H 11.432561 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834509 5.858936 6.894095 6.664664 46 H 4.584586 5.546183 4.578703 5.999428 3.685743 47 H 2.667728 8.937562 7.673798 8.976773 8.131334 48 H 2.667347 8.015279 6.767104 8.330922 5.952953 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977625 6.181691 5.966465 4.938707 0.000000 41 H 4.436650 6.201673 4.705752 2.493301 4.286134 42 H 6.206936 6.988942 4.556936 5.337548 4.233908 43 H 6.830300 5.665758 6.565535 8.234422 9.341188 44 H 7.102127 8.264602 3.738329 4.569025 6.585339 45 H 7.989590 6.769710 7.381945 9.192483 11.158729 46 H 5.410902 4.803092 4.450014 5.924879 9.460795 47 H 9.690189 8.521532 8.767037 10.624915 13.251739 48 H 7.718311 7.075670 6.509009 7.981453 11.877588 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392880 7.468912 0.000000 44 H 5.468209 4.156292 9.291957 0.000000 45 H 11.550367 9.158318 2.244307 10.207772 0.000000 46 H 8.378516 8.120795 4.776521 7.797263 4.282076 47 H 13.082083 11.137509 4.688810 11.499860 2.448289 48 H 10.402317 10.322789 6.323703 9.440767 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011296408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613134897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1608 857. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003290 -0.000002061 2 9 0.000000397 -0.000003321 -0.000000844 3 9 0.000000090 0.000000016 -0.000000520 4 8 -0.000000246 0.000001386 0.000000643 5 7 -0.000000537 -0.000001677 0.000002942 6 7 0.000000227 0.000000135 -0.000001409 7 7 -0.000000963 -0.000000304 0.000003981 8 7 -0.000001095 -0.000002178 0.000005065 9 7 -0.000000302 0.000004874 0.000000325 10 6 -0.000000007 -0.000000289 0.000000036 11 6 0.000000443 -0.000000598 -0.000001827 12 6 -0.000000184 -0.000001785 0.000001348 13 6 0.000000001 -0.000000230 -0.000000154 14 6 0.000000601 0.000001013 -0.000003084 15 6 0.000000439 -0.000001043 -0.000001729 16 6 0.000000288 -0.000001720 -0.000000573 17 6 -0.000000092 0.000001383 0.000000212 18 6 0.000000324 -0.000000670 -0.000001335 19 6 0.000000276 -0.000001688 -0.000000657 20 6 -0.000000085 0.000001503 0.000000008 21 6 -0.000000433 -0.000002940 0.000003691 22 6 0.000000514 -0.000002490 -0.000001595 23 6 0.000000076 -0.000000058 -0.000000406 24 6 0.000000177 0.000000492 -0.000001002 25 6 -0.000000922 -0.000000479 0.000005165 26 6 0.000000360 -0.000000196 -0.000000997 27 6 0.000000017 0.000002367 -0.000000691 28 6 0.000000126 0.000000967 -0.000000940 29 6 0.000000045 0.000003476 -0.000000096 30 6 0.000000025 0.000002789 -0.000000356 31 6 -0.000000762 0.000003737 0.000000307 32 1 0.000000648 -0.000001803 -0.000002388 33 1 -0.000000267 -0.000001635 0.000001647 34 1 0.000000054 -0.000003151 0.000000770 35 1 0.000000415 0.000002195 -0.000002591 36 1 0.000000608 0.000001335 -0.000003184 37 1 0.000000908 0.000000719 -0.000004425 38 1 -0.000000499 0.000001418 0.000001891 39 1 -0.000000287 0.000002591 0.000000471 40 1 0.000000406 -0.000002911 -0.000001007 41 1 -0.000000244 0.000002759 0.000000233 42 1 -0.000000390 -0.000004185 0.000003089 43 1 0.000000604 -0.000003407 -0.000001682 44 1 -0.000001395 0.000000448 0.000006202 45 1 0.000000383 -0.000001625 -0.000001325 46 1 -0.000000104 0.000002861 -0.000000547 47 1 0.000000076 0.000000348 -0.000000717 48 1 -0.000000381 0.000004861 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 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 0.000000436 RMS 0.000000046 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= 8.19D-12 DEPred=-1.03D-12 R=-7.92D+00 Trust test=-7.92D+00 RLast= 7.12D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00238 0.00318 0.00416 0.00635 Eigenvalues --- 0.00817 0.00997 0.01289 0.01478 0.01612 Eigenvalues --- 0.01712 0.01872 0.01988 0.02123 0.02135 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02236 Eigenvalues --- 0.02245 0.02255 0.02262 0.02284 0.02286 Eigenvalues --- 0.02306 0.02317 0.02321 0.02336 0.02518 Eigenvalues --- 0.02548 0.02771 0.02827 0.03297 0.04041 Eigenvalues --- 0.04920 0.05101 0.05247 0.05426 0.05629 Eigenvalues --- 0.05677 0.05747 0.06038 0.06505 0.06594 Eigenvalues --- 0.07562 0.08268 0.08645 0.09408 0.12454 Eigenvalues --- 0.14767 0.15172 0.15549 0.15931 0.15989 Eigenvalues --- 0.15996 0.16002 0.16007 0.16010 0.16021 Eigenvalues --- 0.16032 0.16069 0.16097 0.16576 0.17316 Eigenvalues --- 0.18117 0.19924 0.20666 0.21910 0.22185 Eigenvalues --- 0.22747 0.22885 0.23086 0.24019 0.24059 Eigenvalues --- 0.24306 0.24557 0.24763 0.24994 0.25072 Eigenvalues --- 0.25263 0.25895 0.26990 0.27223 0.27860 Eigenvalues --- 0.28672 0.29482 0.29964 0.30521 0.32154 Eigenvalues --- 0.33298 0.33483 0.34324 0.34683 0.34980 Eigenvalues --- 0.35022 0.35055 0.35433 0.35489 0.35816 Eigenvalues --- 0.35933 0.35945 0.35984 0.36028 0.36069 Eigenvalues --- 0.36157 0.36360 0.36524 0.36571 0.36854 Eigenvalues --- 0.37781 0.41538 0.42426 0.42876 0.43085 Eigenvalues --- 0.43787 0.45012 0.45618 0.46378 0.46967 Eigenvalues --- 0.47098 0.47480 0.47947 0.48265 0.48418 Eigenvalues --- 0.48768 0.49750 0.50186 0.51914 0.52655 Eigenvalues --- 0.53669 0.53825 0.56050 0.57354 0.61440 Eigenvalues --- 0.65885 0.66522 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.85135556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97489598D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 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2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.153291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564427 2.599750 2 9 0 -3.557544 -0.955256 1.729945 3 9 0 -6.923255 -0.957175 -1.512667 4 8 0 -0.782801 0.323054 -1.210269 5 7 0 -2.190514 1.985941 0.815562 6 7 0 1.565200 -1.041323 0.233677 7 7 0 -1.982690 2.729250 -0.292300 8 7 0 -3.806337 3.454627 0.811029 9 7 0 8.667060 0.760994 -1.745530 10 6 0 -1.503985 -0.181556 -0.113319 11 6 0 -0.863015 -1.542963 0.272752 12 6 0 -1.380944 0.814009 1.059699 13 6 0 -2.968601 -0.394076 -0.487071 14 6 0 -0.774529 -2.470711 -0.935628 15 6 0 0.493450 -1.360946 0.887029 16 6 0 -3.929608 -0.773132 0.442994 17 6 0 -3.407213 -0.213299 -1.795954 18 6 0 2.658367 -0.932577 1.061926 19 6 0 -5.260547 -0.969066 0.133852 20 6 0 -4.733954 -0.399405 -2.159458 21 6 0 -3.286306 2.421617 1.449577 22 6 0 2.399048 -1.179767 2.382779 23 6 0 -5.637142 -0.774496 -1.182874 24 6 0 3.955775 -0.572926 0.480545 25 6 0 -2.976736 3.597024 -0.247125 26 6 0 5.120963 -0.528641 1.253761 27 6 0 4.037043 -0.265532 -0.881560 28 6 0 6.333034 -0.185237 0.687657 29 6 0 5.244415 0.078493 -1.459365 30 6 0 6.401117 0.120820 -0.675765 31 6 0 7.651138 0.474158 -1.265716 32 1 0 -1.516333 -1.984652 1.025810 33 1 0 -0.338621 1.115803 1.145218 34 1 0 -1.705230 0.377035 1.998933 35 1 0 -0.101535 -2.047699 -1.677042 36 1 0 -1.756208 -2.607094 -1.386115 37 1 0 -0.393850 -3.444379 -0.632680 38 1 0 -1.026840 1.259163 -1.300726 39 1 0 -2.679468 0.074597 -2.539653 40 1 0 -5.971755 -1.258772 0.891644 41 1 0 -5.066921 -0.258293 -3.176680 42 1 0 -3.653728 1.967979 2.354778 43 1 0 3.073762 -1.158509 3.221046 44 1 0 -3.098750 4.356351 -1.001178 45 1 0 5.086013 -0.768695 2.306807 46 1 0 3.137315 -0.299857 -1.477230 47 1 0 7.227829 -0.154690 1.292043 48 1 0 5.298292 0.315050 -2.512128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518664 4.240063 6.279778 0.000000 5 N 4.941245 3.369793 6.039985 2.975036 0.000000 6 N 2.557699 5.337484 8.666641 3.075648 4.858838 7 N 5.852299 4.488343 6.283964 2.841158 1.350206 8 N 7.008633 4.511471 5.880369 4.799393 2.183562 9 N 9.328480 12.824406 15.686435 9.475134 11.222593 10 C 3.786666 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119182 6.344870 2.384912 3.809207 12 C 3.543410 2.883941 6.361711 2.398242 1.445140 13 C 4.970105 2.361554 4.124101 2.411434 2.822543 14 C 3.954049 4.140900 6.358506 2.807244 4.993338 15 C 1.743265 4.157601 7.805709 2.977135 4.290737 16 C 5.210179 1.351978 3.580559 3.719852 3.282642 17 C 6.197022 3.606254 3.605018 2.741941 3.624504 18 C 2.533469 6.251745 9.921523 4.310581 5.664812 19 C 6.520935 2.334079 2.340035 4.850407 4.315310 20 C 7.351553 4.101264 2.349997 4.127290 4.583634 21 C 5.785923 3.399331 5.780875 4.212634 1.338861 22 C 1.710312 5.996464 10.105908 5.029177 5.791542 23 C 7.462316 3.583562 1.340232 4.976946 4.846957 24 C 3.971400 7.626082 11.066789 5.110355 6.666101 25 C 6.972054 4.996939 6.157705 4.057077 2.083995 26 C 4.692374 8.702024 12.365272 6.453778 7.744213 27 C 4.963140 8.060610 11.000218 4.866763 6.836068 28 C 6.063412 9.975110 13.459811 7.382113 8.796661 29 C 6.277316 9.418855 12.211783 6.037316 8.005737 30 C 6.748411 10.301471 13.394079 7.206613 8.917335 31 C 8.171192 11.689814 14.646591 8.435474 10.172282 32 H 2.788435 2.392071 6.060889 3.296001 4.032906 33 H 3.236866 3.872036 7.397229 2.524691 2.072516 34 H 3.184715 2.297481 6.429559 3.339576 2.055346 35 H 4.386806 4.974434 6.910291 2.510472 5.181424 36 H 4.820687 3.960204 5.425553 3.092606 5.111945 37 H 3.909445 4.667621 7.042278 3.831245 5.900320 38 H 5.131467 4.526929 6.302760 0.971616 2.522106 39 H 6.390521 4.478960 4.486533 2.329451 3.892272 40 H 6.938963 2.573574 2.603272 5.817685 4.983145 41 H 8.298902 5.180632 2.589083 4.749571 5.408170 42 H 5.648187 2.990815 5.848373 4.863904 2.123795 43 H 2.442502 6.799920 11.062953 6.058437 6.586845 44 H 7.925281 5.990217 6.566736 4.655623 3.121583 45 H 4.421347 8.664794 12.603429 6.928543 7.922101 46 H 4.892419 7.452292 10.082083 3.978265 6.234383 47 H 6.760325 10.823905 14.448652 8.405950 9.670291 48 H 7.097913 9.901247 12.328167 6.218890 8.363469 6 7 8 9 10 6 N 0.000000 7 N 5.203979 0.000000 8 N 7.028536 2.251488 0.000000 9 N 7.589599 10.927172 13.014503 0.000000 10 C 3.206167 2.955332 4.401940 10.344210 0.000000 11 C 2.479798 4.452501 5.824843 10.010195 1.553487 12 C 3.578315 2.420361 3.594055 10.432378 1.543457 13 C 4.636137 3.281024 4.147213 11.760379 1.526419 14 C 2.980730 5.377092 6.881301 10.012165 2.539395 15 C 1.295252 4.924611 6.456291 8.845388 2.526144 16 C 5.505330 4.074043 4.245538 12.877081 2.557947 17 C 5.434144 3.598450 4.517671 12.113622 2.540579 18 C 1.375804 6.064842 7.816835 6.845026 4.389808 19 C 6.826860 4.960191 4.705567 14.159923 3.846170 20 C 6.768936 4.565546 4.953567 13.457527 3.829731 21 C 6.083378 2.197314 1.321092 12.483963 3.520771 22 C 2.309352 6.452603 7.902835 7.752255 4.739261 23 C 7.345171 5.140464 5.021252 14.397378 4.310279 24 C 2.448507 6.838642 8.751045 5.378751 5.505890 25 C 6.509579 1.320303 1.352112 12.077510 4.057655 26 C 3.734550 7.966558 9.785659 4.820136 6.773427 27 C 2.820569 6.749306 8.844380 4.820503 5.594662 28 C 4.865308 8.865992 10.773611 3.501918 7.877846 29 C 4.202023 7.785859 9.923160 3.501742 6.886245 30 C 5.056061 8.788582 10.840524 2.586255 7.930852 31 C 6.448527 9.942013 12.019559 1.159566 9.250636 32 H 3.318613 4.916887 5.905591 10.905063 2.132820 33 H 3.018052 2.715260 4.196051 9.464914 2.150612 34 H 3.977887 3.295398 3.911182 11.034166 2.194113 35 H 2.727938 5.317471 7.084607 9.207698 2.809730 36 H 4.013368 5.451999 6.765718 10.959823 2.750793 37 H 3.219181 6.383883 7.831069 10.051054 3.485419 38 H 3.790158 2.022803 4.123734 9.716878 1.926986 39 H 5.191709 3.547292 4.890963 11.394976 2.708223 40 H 7.568745 5.763565 5.187645 15.010964 4.704393 41 H 7.498580 5.172769 5.592555 13.845915 4.699423 42 H 6.386876 3.221634 2.148621 13.041133 3.915789 43 H 3.348712 7.281895 8.626992 7.722458 5.747017 44 H 7.239626 2.096558 2.144267 12.325377 4.891234 45 H 4.094914 8.304068 9.957294 5.620078 7.044844 46 H 2.438958 6.065806 8.218673 5.636973 4.839000 47 H 5.828518 9.780640 11.619439 3.483779 8.844227 48 H 4.828578 7.985531 10.187964 3.483551 7.229930 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524405 0.000000 14 C 1.526017 3.890816 3.054107 0.000000 15 C 1.500155 2.876386 3.848219 2.482222 0.000000 16 C 3.166325 3.065131 1.390050 3.838867 4.483987 17 C 3.538431 3.649093 1.392205 3.573107 4.871413 18 C 3.659986 4.400750 5.861071 4.259208 2.213810 19 C 4.436997 4.368966 2.443190 4.850061 5.816299 20 C 4.712488 4.803959 2.431744 4.633047 6.126288 21 C 4.793241 2.523255 3.432152 5.994423 5.376877 22 C 3.901946 4.473703 6.137182 4.769690 2.429279 23 C 5.049918 5.066329 2.783876 5.155898 6.497121 24 C 4.919846 5.544328 6.993944 5.289887 3.574059 25 C 5.581895 3.464031 3.998314 6.491622 6.157107 26 C 6.148107 6.641925 8.275848 6.581936 4.716047 27 C 5.193731 5.855637 7.017920 5.293105 4.109123 28 C 7.334759 7.787321 9.377847 7.640412 5.960099 29 C 6.552103 7.126153 8.283859 6.557471 5.490831 30 C 7.512355 8.003301 9.385752 7.633705 6.287963 31 C 8.884057 9.332821 10.683584 8.931577 7.696389 32 H 1.090417 2.802139 2.632076 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169295 2.625508 34 H 2.715772 1.085481 2.893256 4.193746 3.015146 35 H 2.153209 4.161251 3.517182 1.086993 2.720312 36 H 2.163795 4.222177 2.678737 1.088685 3.432351 37 H 2.157615 4.687469 3.994358 1.088450 2.727180 38 H 3.217854 2.427995 2.676877 3.756183 3.736646 39 H 3.718283 3.897208 2.125170 3.560938 4.885729 40 H 5.153932 5.039862 3.415770 5.640823 6.466014 41 H 5.587646 5.716919 3.413998 5.323696 6.974762 42 H 4.944657 2.859095 3.758299 6.230452 5.516803 43 H 4.933402 5.329790 7.130544 5.814564 3.485201 44 H 6.436095 4.443676 4.779937 7.212148 7.011185 45 H 6.334652 6.773608 8.533634 6.910586 4.843363 46 H 4.539867 5.300129 6.186397 4.506491 3.702115 47 H 8.272123 8.666218 10.353248 8.623468 6.853535 48 H 7.012095 7.590725 8.540799 6.864763 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618906 6.743597 0.000000 19 C 1.380347 2.780321 7.973196 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410787 4.182210 6.836668 4.138296 4.804059 22 C 6.631742 7.218624 1.368577 7.985703 8.492385 23 C 2.357778 2.379788 8.595323 1.383275 1.382085 24 C 7.888013 7.715269 1.466499 9.231344 9.083563 25 C 4.525758 4.135546 7.347468 5.119581 4.766159 26 C 9.090102 9.062560 2.502867 10.451025 10.430060 27 C 8.091949 7.500386 2.474436 9.379297 8.864612 28 C 10.282378 10.051941 3.768524 11.633238 11.429355 29 C 9.407812 8.663089 3.750575 10.676608 10.014308 30 C 10.429509 9.877742 4.258802 11.740432 11.245523 31 C 11.772387 11.092379 5.685471 13.067260 12.447987 32 H 2.762490 3.830857 4.305379 3.980721 4.797085 33 H 4.117813 4.453456 3.631079 5.440120 5.704007 34 H 2.948166 4.200763 4.651241 4.234477 5.202715 35 H 4.557764 3.782416 4.045059 5.572988 4.940537 36 H 3.381231 2.936671 5.318401 4.156180 3.786677 37 H 4.560067 4.568745 4.300799 5.513573 5.517193 38 H 3.949284 2.842459 4.895569 4.994727 4.151019 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637963 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353315 4.695458 7.065921 4.017539 5.210540 43 H 7.544089 8.250258 2.210294 8.889734 9.512439 44 H 5.393288 4.648497 8.085391 5.858475 5.160690 45 H 9.206261 9.448598 2.733140 10.574176 10.794242 46 H 7.338437 6.552856 2.660270 8.577151 7.901406 47 H 11.206773 11.074442 4.640910 12.568379 12.452188 48 H 9.750437 8.750879 4.615153 10.960806 10.063836 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761445 8.801049 0.000000 24 C 7.896458 2.531827 9.738154 0.000000 25 C 2.087154 7.657230 5.202265 8.122665 0.000000 26 C 8.912045 3.017858 11.033333 1.399102 9.211216 27 C 8.141648 3.764939 9.692249 1.398723 8.032119 28 C 9.995395 4.397588 12.129766 2.417552 10.092132 29 C 9.312647 4.943825 10.918439 2.418304 9.024240 30 C 10.181204 5.202190 12.082153 2.792496 10.010587 31 C 11.436481 6.605409 13.347073 4.219185 11.123916 32 H 4.767347 4.221305 4.829474 5.677521 5.908320 33 H 3.238308 3.781008 6.088314 4.662127 3.880042 34 H 2.642331 4.406366 5.187470 5.937584 4.126722 35 H 6.316115 4.846480 5.701595 4.826168 6.494177 36 H 5.972461 5.788608 4.296670 6.344211 6.424801 37 H 6.863818 4.692732 5.909576 5.329517 7.510080 38 H 3.744417 5.590464 5.040291 5.599636 3.221454 39 H 4.668053 7.182972 3.362981 7.318971 4.213258 40 H 4.590010 8.502944 2.156412 9.959680 5.817705 41 H 5.635137 9.354004 2.137026 9.740808 5.273958 42 H 1.077114 6.822403 4.895925 8.238536 3.143566 43 H 7.510385 1.076282 9.768410 2.937890 8.441080 44 H 3.128030 8.504442 5.727306 8.732674 1.077061 45 H 9.000482 2.719290 11.276700 2.156617 9.517877 46 H 7.565417 4.027276 8.792213 2.139469 7.353942 47 H 10.826321 5.055454 13.115519 3.397026 10.980780 48 H 9.686489 5.882194 11.069677 3.398080 9.185732 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708794 3.708962 2.447011 2.446705 1.426689 32 H 6.798943 6.118286 8.060075 7.492688 8.367460 33 H 5.702897 5.016209 6.812712 6.247412 7.051953 34 H 6.926214 6.456302 8.163902 7.768303 8.540054 35 H 6.178319 4.575668 7.103819 5.757366 6.927446 36 H 7.654045 6.268911 8.694927 7.498431 8.630647 37 H 6.517158 5.458922 7.590538 6.699558 7.673596 38 H 6.893267 5.305026 7.759362 6.383399 7.540619 39 H 8.694861 6.926506 9.576442 7.997185 9.270018 40 H 11.122617 10.213071 12.353215 11.537677 12.547829 41 H 11.112825 9.388812 12.037334 10.458788 11.743688 42 H 9.189154 8.637733 10.351379 9.863813 10.662837 43 H 2.908260 4.307749 4.241247 5.305484 5.281393 44 H 9.824031 8.502685 10.603619 9.387141 10.406397 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370218 3.318748 0.000000 34 H 9.910045 2.561292 1.772634 0.000000 35 H 8.162897 3.051399 4.246070 4.686573 0.000000 36 H 9.899837 2.502470 4.719870 4.512890 1.770736 37 H 8.970925 2.478176 4.894817 4.821649 1.768291 38 H 8.713481 4.021779 2.544964 3.482257 3.454437 39 H 10.416525 4.278541 4.487979 4.651814 3.448765 40 H 13.901095 4.516158 6.118424 4.701615 6.456008 41 H 12.881665 5.766100 6.551624 6.204158 5.486889 42 H 11.964091 4.685927 3.630314 2.540546 6.708154 43 H 6.614303 5.154663 4.596294 5.166259 5.904612 44 H 11.432475 6.842590 4.767230 5.174700 7.102954 45 H 4.570281 6.834507 5.858948 6.894089 6.664650 46 H 4.584586 5.546186 4.578587 5.999345 3.685787 47 H 2.667728 8.937562 7.673778 8.976746 8.131330 48 H 2.667347 8.015283 6.766991 8.330837 5.952990 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935380 4.792730 0.000000 39 H 3.061784 4.609098 2.381033 0.000000 40 H 4.977650 6.181704 5.966462 4.938707 0.000000 41 H 4.436644 6.201667 4.705755 2.493301 4.286134 42 H 6.206945 6.988943 4.556937 5.337560 4.233903 43 H 6.830297 5.665751 6.565554 8.234432 9.341175 44 H 7.102124 8.264603 3.738331 4.569040 6.585328 45 H 7.989580 6.769695 7.381969 9.192498 11.158723 46 H 5.410935 4.803167 4.449930 5.924857 9.460774 47 H 9.690188 8.521538 8.767040 10.624924 13.251729 48 H 7.718343 7.075742 6.508928 7.981431 11.877565 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392883 7.468901 0.000000 44 H 5.468222 4.156292 9.291973 0.000000 45 H 11.550378 9.158317 2.244313 10.207801 0.000000 46 H 8.378505 8.120692 4.776518 7.797141 4.282075 47 H 13.082091 11.137478 4.688814 11.499851 2.448290 48 H 10.402308 10.322675 6.323701 9.440625 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473651 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900760 0.0620324 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 3115.4024486265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3626324695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3317 2914. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003227 -0.000001996 2 9 0.000000411 -0.000003368 -0.000000821 3 9 0.000000114 0.000000010 -0.000000535 4 8 -0.000000158 0.000001368 0.000000572 5 7 -0.000000508 -0.000001853 0.000002770 6 7 0.000000473 0.000000172 -0.000001533 7 7 -0.000000706 -0.000000144 0.000004215 8 7 -0.000000926 -0.000002031 0.000005061 9 7 -0.000000418 0.000004792 0.000000375 10 6 -0.000000035 -0.000000205 0.000000085 11 6 0.000000391 -0.000000641 -0.000001866 12 6 -0.000000210 -0.000001704 0.000001351 13 6 0.000000012 -0.000000251 -0.000000108 14 6 0.000000587 0.000000972 -0.000003157 15 6 0.000000259 -0.000001032 -0.000001596 16 6 0.000000153 -0.000001738 -0.000000613 17 6 -0.000000096 0.000001428 0.000000180 18 6 0.000000422 -0.000000704 -0.000001039 19 6 0.000000340 -0.000001703 -0.000000682 20 6 -0.000000152 0.000001501 0.000000007 21 6 -0.000000488 -0.000002917 0.000003576 22 6 0.000000497 -0.000002433 -0.000001793 23 6 0.000000116 -0.000000067 -0.000000332 24 6 0.000000142 0.000000472 -0.000000912 25 6 -0.000001299 -0.000000662 0.000005173 26 6 0.000000232 -0.000000171 -0.000001030 27 6 -0.000000088 0.000002311 -0.000000655 28 6 0.000000018 0.000000847 -0.000000372 29 6 -0.000000384 0.000003422 -0.000000362 30 6 -0.000000125 0.000002740 -0.000000277 31 6 -0.000000033 0.000003969 -0.000000052 32 1 0.000000658 -0.000001826 -0.000002379 33 1 -0.000000229 -0.000001641 0.000001699 34 1 0.000000025 -0.000003178 0.000000741 35 1 0.000000418 0.000002198 -0.000002604 36 1 0.000000621 0.000001340 -0.000003164 37 1 0.000000908 0.000000722 -0.000004417 38 1 -0.000000556 0.000001429 0.000001910 39 1 -0.000000267 0.000002632 0.000000465 40 1 0.000000424 -0.000002925 -0.000001020 41 1 -0.000000250 0.000002773 0.000000214 42 1 -0.000000429 -0.000004197 0.000003125 43 1 0.000000536 -0.000003409 -0.000001760 44 1 -0.000001358 0.000000427 0.000006215 45 1 0.000000418 -0.000001592 -0.000001384 46 1 -0.000000033 0.000002859 -0.000000558 47 1 0.000000147 0.000000372 -0.000000715 48 1 -0.000000334 0.000004858 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 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 0.000000276 RMS 0.000000062 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= 6.37D-12 DEPred=-1.15D-11 R=-5.52D-01 Trust test=-5.52D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00219 0.00318 0.00344 0.00625 Eigenvalues --- 0.00833 0.00998 0.01311 0.01476 0.01611 Eigenvalues --- 0.01720 0.01873 0.01981 0.02124 0.02134 Eigenvalues --- 0.02181 0.02191 0.02207 0.02231 0.02237 Eigenvalues --- 0.02247 0.02254 0.02260 0.02283 0.02286 Eigenvalues --- 0.02307 0.02317 0.02321 0.02335 0.02520 Eigenvalues --- 0.02551 0.02767 0.02823 0.03303 0.04061 Eigenvalues --- 0.04932 0.05146 0.05249 0.05417 0.05622 Eigenvalues --- 0.05676 0.05747 0.06023 0.06529 0.06622 Eigenvalues --- 0.07562 0.08280 0.08604 0.09430 0.12416 Eigenvalues --- 0.14874 0.15109 0.15541 0.15935 0.15990 Eigenvalues --- 0.15998 0.16002 0.16005 0.16011 0.16022 Eigenvalues --- 0.16033 0.16068 0.16104 0.16525 0.17316 Eigenvalues --- 0.18175 0.19937 0.20794 0.21848 0.22167 Eigenvalues --- 0.22817 0.22871 0.23074 0.23966 0.24138 Eigenvalues --- 0.24299 0.24548 0.24769 0.24997 0.25077 Eigenvalues --- 0.25252 0.25887 0.27094 0.27262 0.27996 Eigenvalues --- 0.28716 0.29455 0.29977 0.30740 0.32356 Eigenvalues --- 0.33286 0.33493 0.34364 0.34674 0.34979 Eigenvalues --- 0.35023 0.35057 0.35425 0.35503 0.35819 Eigenvalues --- 0.35937 0.35957 0.35983 0.36026 0.36071 Eigenvalues --- 0.36154 0.36352 0.36516 0.36574 0.36812 Eigenvalues --- 0.37724 0.41480 0.42369 0.42910 0.43138 Eigenvalues --- 0.43790 0.45060 0.45726 0.46461 0.46952 Eigenvalues --- 0.47096 0.47489 0.47919 0.48252 0.48422 Eigenvalues --- 0.48768 0.49547 0.50245 0.51938 0.52779 Eigenvalues --- 0.53657 0.53815 0.56105 0.57362 0.61632 Eigenvalues --- 0.65905 0.66598 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.97775787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29259 0.70741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.380943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564409 2.599747 2 9 0 -3.557546 -0.955276 1.729938 3 9 0 -6.923252 -0.957180 -1.512679 4 8 0 -0.782803 0.323071 -1.210261 5 7 0 -2.190529 1.985939 0.815577 6 7 0 1.565204 -1.041319 0.233672 7 7 0 -1.982707 2.729255 -0.292281 8 7 0 -3.806355 3.454622 0.811054 9 7 0 8.667076 0.760954 -1.745536 10 6 0 -1.503988 -0.181549 -0.113317 11 6 0 -0.863012 -1.542956 0.272747 12 6 0 -1.380954 0.814009 1.059708 13 6 0 -2.968602 -0.394072 -0.487072 14 6 0 -0.774522 -2.470697 -0.935638 15 6 0 0.493453 -1.360937 0.887025 16 6 0 -3.929609 -0.773142 0.442988 17 6 0 -3.407213 -0.213286 -1.795955 18 6 0 2.658370 -0.932568 1.061922 19 6 0 -5.260546 -0.969079 0.133842 20 6 0 -4.733952 -0.399394 -2.159463 21 6 0 -3.286321 2.421610 1.449596 22 6 0 2.399048 -1.179750 2.382776 23 6 0 -5.637140 -0.774498 -1.182883 24 6 0 3.955780 -0.572925 0.480541 25 6 0 -2.976755 3.597025 -0.247101 26 6 0 5.120960 -0.528600 1.253768 27 6 0 4.037059 -0.265581 -0.881575 28 6 0 6.333034 -0.185207 0.687663 29 6 0 5.244434 0.078434 -1.459380 30 6 0 6.401128 0.120800 -0.675770 31 6 0 7.651151 0.474127 -1.265721 32 1 0 -1.516328 -1.984652 1.025802 33 1 0 -0.338632 1.115807 1.145234 34 1 0 -1.705242 0.377026 1.998938 35 1 0 -0.101531 -2.047678 -1.677051 36 1 0 -1.756202 -2.607082 -1.386125 37 1 0 -0.393839 -3.444364 -0.632695 38 1 0 -1.026848 1.259179 -1.300714 39 1 0 -2.679468 0.074620 -2.539650 40 1 0 -5.971754 -1.258795 0.891630 41 1 0 -5.066919 -0.258274 -3.176684 42 1 0 -3.653741 1.967966 2.354795 43 1 0 3.073762 -1.158491 3.221044 44 1 0 -3.098771 4.356356 -1.001149 45 1 0 5.086002 -0.768612 2.306823 46 1 0 3.137338 -0.299936 -1.477253 47 1 0 7.227822 -0.154628 1.292057 48 1 0 5.298320 0.314952 -2.512151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518655 4.240064 6.279778 0.000000 5 N 4.941232 3.369798 6.039983 2.975036 0.000000 6 N 2.557699 5.337489 8.666643 3.075653 4.858851 7 N 5.852286 4.488346 6.283960 2.841157 1.350206 8 N 7.008620 4.511480 5.880373 4.799395 2.183562 9 N 9.328480 12.824420 15.686444 9.475150 11.222632 10 C 3.786659 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119180 6.344871 2.384912 3.809208 12 C 3.543398 2.883943 6.361710 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822543 14 C 3.954054 4.140895 6.358505 2.807245 4.993338 15 C 1.743265 4.157602 7.805710 2.977133 4.290739 16 C 5.210177 1.351978 3.580559 3.719852 3.282643 17 C 6.197019 3.606254 3.605018 2.741942 3.624501 18 C 2.533469 6.251750 9.921525 4.310582 5.664820 19 C 6.520934 2.334078 2.340035 4.850408 4.315310 20 C 7.351552 4.101265 2.349997 4.127290 4.583631 21 C 5.785911 3.399340 5.780879 4.212637 1.338861 22 C 1.710312 5.996466 10.105909 5.029171 5.791538 23 C 7.462316 3.583562 1.340232 4.976946 4.846956 24 C 3.971400 7.626090 11.066793 5.110361 6.666119 25 C 6.972041 4.996944 6.157704 4.057078 2.083995 26 C 4.692374 8.702026 12.365272 6.453773 7.744209 27 C 4.963141 8.060627 11.000228 4.866787 6.836118 28 C 6.063411 9.975115 13.459812 7.382113 8.796667 29 C 6.277317 9.418873 12.211794 6.037341 8.005790 30 C 6.748412 10.301483 13.394086 7.206625 8.917366 31 C 8.171193 11.689827 14.646599 8.435489 10.172317 32 H 2.788436 2.392069 6.060892 3.296001 4.032906 33 H 3.236850 3.872037 7.397229 2.524693 2.072516 34 H 3.184706 2.297481 6.429556 3.339576 2.055346 35 H 4.386811 4.974429 6.910288 2.510473 5.181425 36 H 4.820690 3.960196 5.425551 3.092609 5.111944 37 H 3.909454 4.667616 7.042278 3.831246 5.900320 38 H 5.131458 4.526930 6.302758 0.971616 2.522106 39 H 6.390518 4.478960 4.486533 2.329451 3.892267 40 H 6.938963 2.573574 2.603272 5.817686 4.983146 41 H 8.298901 5.180632 2.589083 4.749572 5.408166 42 H 5.648177 2.990827 5.848380 4.863907 2.123795 43 H 2.442502 6.799922 11.062954 6.058431 6.586841 44 H 7.925268 5.990221 6.566733 4.655623 3.121582 45 H 4.421346 8.664788 12.603425 6.928529 7.922074 46 H 4.892421 7.452316 10.082098 3.978307 6.234457 47 H 6.760323 10.823906 14.448651 8.405944 9.670283 48 H 7.097915 9.901271 12.328182 6.218926 8.363541 6 7 8 9 10 6 N 0.000000 7 N 5.203991 0.000000 8 N 7.028549 2.251488 0.000000 9 N 7.589600 10.927215 13.014548 0.000000 10 C 3.206173 2.955331 4.401942 10.344225 0.000000 11 C 2.479799 4.452500 5.824846 10.010197 1.553487 12 C 3.578327 2.420361 3.594055 10.432407 1.543457 13 C 4.636141 3.281022 4.147217 11.760392 1.526419 14 C 2.980726 5.377091 6.881304 10.012156 2.539395 15 C 1.295252 4.924611 6.456293 8.845389 2.526145 16 C 5.505334 4.074043 4.245545 12.877094 2.557947 17 C 5.434147 3.598444 4.517672 12.113634 2.540579 18 C 1.375804 6.064850 7.816843 6.845026 4.389811 19 C 6.826863 4.960190 4.705573 14.159934 3.846170 20 C 6.768939 4.565541 4.953569 13.457537 3.829731 21 C 6.083390 2.197314 1.321092 12.484003 3.520773 22 C 2.309352 6.452598 7.902831 7.752256 4.739259 23 C 7.345174 5.140460 5.021256 14.397388 4.310279 24 C 2.448507 6.838660 8.751063 5.378751 5.505897 25 C 6.509591 1.320303 1.352112 12.077558 4.057656 26 C 3.734551 7.966553 9.785653 4.820136 6.773425 27 C 2.820569 6.749362 8.844436 4.820503 5.594684 28 C 4.865309 8.865998 10.773615 3.501918 7.877848 29 C 4.202024 7.785919 9.923220 3.501742 6.886267 30 C 5.056062 8.788617 10.840559 2.586255 7.930865 31 C 6.448527 9.942053 12.019600 1.159567 9.250650 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018067 2.715261 4.196050 9.464948 2.150613 34 H 3.977900 3.295398 3.911181 11.034195 2.194112 35 H 2.727935 5.317471 7.084609 9.207691 2.809730 36 H 4.013365 5.451999 6.765721 10.959815 2.750793 37 H 3.219173 6.383882 7.831072 10.051035 3.485419 38 H 3.790166 2.022802 4.123736 9.716905 1.926986 39 H 5.191712 3.547284 4.890961 11.394987 2.708223 40 H 7.568748 5.763565 5.187653 15.010975 4.704393 41 H 7.498583 5.172762 5.592555 13.845924 4.699424 42 H 6.386889 3.221634 2.148621 13.041170 3.915793 43 H 3.348712 7.281888 8.626985 7.722458 5.747014 44 H 7.239637 2.096558 2.144267 12.325428 4.891234 45 H 4.094916 8.304038 9.957260 5.620078 7.044833 46 H 2.438958 6.065889 8.218754 5.636973 4.839033 47 H 5.828519 9.780631 11.619427 3.483779 8.844224 48 H 4.828578 7.985614 10.188048 3.483552 7.229959 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054106 0.000000 15 C 1.500155 2.876388 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838863 4.483988 17 C 3.538433 3.649092 1.392205 3.573109 4.871414 18 C 3.659987 4.400759 5.861073 4.259206 2.213810 19 C 4.436997 4.368966 2.443190 4.850057 5.816300 20 C 4.712490 4.803957 2.431744 4.633047 6.126289 21 C 4.793243 2.523255 3.432156 5.994425 5.376879 22 C 3.901946 4.473701 6.137181 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155896 6.497122 24 C 4.919847 5.544344 6.993950 5.289883 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157107 26 C 6.148108 6.641923 8.275847 6.581941 4.716048 27 C 5.193731 5.855678 7.017937 5.293088 4.109124 28 C 7.334760 7.787327 9.377849 7.640414 5.960100 29 C 6.552104 7.126195 8.283877 6.557454 5.490831 30 C 7.512356 8.003326 9.385763 7.633698 6.287964 31 C 8.884058 9.332849 10.683596 8.931569 7.696390 32 H 1.090417 2.802138 2.632078 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169297 2.625509 34 H 2.715772 1.085481 2.893254 4.193745 3.015149 35 H 2.153209 4.161253 3.517180 1.086993 2.720313 36 H 2.163795 4.222176 2.678735 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727179 38 H 3.217853 2.427995 2.676876 3.756184 3.736645 39 H 3.718285 3.897206 2.125170 3.560942 4.885729 40 H 5.153931 5.039862 3.415770 5.640818 6.466015 41 H 5.587648 5.716917 3.413998 5.323699 6.974763 42 H 4.944661 2.859095 3.758305 6.230456 5.516807 43 H 4.933402 5.329787 7.130542 5.814566 3.485201 44 H 6.436095 4.443676 4.779937 7.212148 7.011185 45 H 6.334654 6.773589 8.533626 6.910599 4.843364 46 H 4.539868 5.300189 6.186423 4.506462 3.702115 47 H 8.272124 8.666214 10.353246 8.623474 6.853536 48 H 7.012096 7.590780 8.540823 6.864739 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618909 6.743598 0.000000 19 C 1.380347 2.780321 7.973199 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182211 6.836677 4.138302 4.804061 22 C 6.631743 7.218623 1.368577 7.985705 8.492384 23 C 2.357778 2.379788 8.595325 1.383275 1.382085 24 C 7.888019 7.715273 1.466499 9.231349 9.083567 25 C 4.525761 4.135543 7.347475 5.119583 4.766155 26 C 9.090102 9.062558 2.502867 10.451025 10.430059 27 C 8.091964 7.500401 2.474437 9.379310 8.864624 28 C 10.282381 10.051942 3.768524 11.633240 11.429356 29 C 9.407829 8.663104 3.750576 10.676622 10.014321 30 C 10.429519 9.877751 4.258802 11.740441 11.245530 31 C 11.772399 11.092389 5.685471 13.067271 12.447996 32 H 2.762490 3.830861 4.305379 3.980723 4.797089 33 H 4.117813 4.453456 3.631088 5.440120 5.704007 34 H 2.948165 4.200760 4.651252 4.234474 5.202712 35 H 4.557760 3.782415 4.045058 5.572983 4.940535 36 H 3.381226 2.936674 5.318400 4.156174 3.786679 37 H 4.560065 4.568748 4.300794 5.513570 5.517195 38 H 3.949284 2.842456 4.895573 4.994726 4.151017 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637966 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353325 4.695463 7.065930 4.017549 5.210545 43 H 7.544090 8.250256 2.210294 8.889735 9.512439 44 H 5.393290 4.648493 8.085398 5.858476 5.160685 45 H 9.206255 9.448590 2.733140 10.574171 10.794236 46 H 7.338459 6.552879 2.660271 8.577170 7.901425 47 H 11.206772 11.074440 4.640910 12.568378 12.452186 48 H 9.750459 8.750901 4.615153 10.960825 10.063854 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761449 8.801049 0.000000 24 C 7.896476 2.531827 9.738158 0.000000 25 C 2.087154 7.657225 5.202264 8.122684 0.000000 26 C 8.912040 3.017857 11.033333 1.399103 9.211209 27 C 8.141698 3.764940 9.692260 1.398724 8.032177 28 C 9.995400 4.397586 12.129767 2.417552 10.092137 29 C 9.312701 4.943826 10.918452 2.418304 9.024304 30 C 10.181236 5.202190 12.082161 2.792497 10.010624 31 C 11.436517 6.605409 13.347082 4.219185 11.123959 32 H 4.767349 4.221305 4.829477 5.677521 5.908320 33 H 3.238306 3.781003 6.088314 4.662146 3.880043 34 H 2.642330 4.406369 5.187467 5.937601 4.126721 35 H 6.316117 4.846482 5.701592 4.826165 6.494178 36 H 5.972464 5.788609 4.296668 6.344208 6.424802 37 H 6.863821 4.692736 5.909576 5.329507 7.510080 38 H 3.744419 5.590459 5.040290 5.599647 3.221454 39 H 4.668052 7.182970 3.362981 7.318974 4.213253 40 H 4.590017 8.502946 2.156412 9.959686 5.817707 41 H 5.635137 9.354003 2.137026 9.740811 5.273953 42 H 1.077114 6.822401 4.895932 8.238553 3.143566 43 H 7.510380 1.076282 9.768410 2.937890 8.441074 44 H 3.128030 8.504437 5.727304 8.732692 1.077061 45 H 9.000452 2.719287 11.276695 2.156617 9.517844 46 H 7.565490 4.027278 8.792231 2.139469 7.354027 47 H 10.826311 5.055452 13.115518 3.397026 10.980769 48 H 9.686563 5.882196 11.069694 3.398080 9.185822 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447011 2.446705 1.426689 32 H 6.798944 6.118284 8.060075 7.492687 8.367460 33 H 5.702894 5.016260 6.812718 6.247463 7.051983 34 H 6.926216 6.456340 8.163910 7.768341 8.540079 35 H 6.178325 4.575651 7.103822 5.757350 6.927441 36 H 7.654049 6.268897 8.694930 7.498417 8.630641 37 H 6.517164 5.458889 7.590538 6.699526 7.673580 38 H 6.893262 5.305066 7.759365 6.383440 7.540642 39 H 8.694859 6.926521 9.576442 7.997201 9.270027 40 H 11.122618 10.213084 12.353218 11.537691 12.547838 41 H 11.112823 9.388823 12.037335 10.458800 11.743694 42 H 9.189150 8.637779 10.351384 9.863862 10.662867 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824023 8.502745 10.603623 9.387208 10.406435 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370251 3.318746 0.000000 34 H 9.910072 2.561290 1.772633 0.000000 35 H 8.162890 3.051399 4.246074 4.686573 0.000000 36 H 9.899830 2.502470 4.719871 4.512887 1.770736 37 H 8.970907 2.478176 4.894818 4.821649 1.768291 38 H 8.713506 4.021779 2.544967 3.482257 3.454438 39 H 10.416535 4.278545 4.487979 4.651811 3.448766 40 H 13.901106 4.516159 6.118424 4.701613 6.456003 41 H 12.881673 5.766105 6.551623 6.204155 5.486888 42 H 11.964125 4.685931 3.630311 2.540545 6.708157 43 H 6.614303 5.154663 4.596287 5.166260 5.904614 44 H 11.432521 6.842590 4.767231 5.174699 7.102953 45 H 4.570280 6.834510 5.858923 6.894075 6.664665 46 H 4.584586 5.546184 4.578661 5.999397 3.685756 47 H 2.667728 8.937563 7.673773 8.976746 8.131338 48 H 2.667347 8.015280 6.767057 8.330886 5.952966 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935381 4.792730 0.000000 39 H 3.061792 4.609103 2.381028 0.000000 40 H 4.977643 6.181700 5.966462 4.938707 0.000000 41 H 4.436648 6.201671 4.705752 2.493301 4.286134 42 H 6.206949 6.988947 4.556939 5.337561 4.233914 43 H 6.830298 5.665755 6.565548 8.234429 9.341177 44 H 7.102125 8.264603 3.738331 4.569033 6.585330 45 H 7.989592 6.769717 7.381950 9.192489 11.158719 46 H 5.410911 4.803116 4.449994 5.924881 9.460791 47 H 9.690195 8.521547 8.767033 10.624920 13.251729 48 H 7.718322 7.075697 6.508985 7.981454 11.877583 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392882 7.468897 0.000000 44 H 5.468215 4.156292 9.291966 0.000000 45 H 11.550371 9.158289 2.244307 10.207766 0.000000 46 H 8.378522 8.120758 4.776521 7.797229 4.282076 47 H 13.082088 11.137469 4.688811 11.499839 2.448289 48 H 10.402325 10.322742 6.323703 9.440721 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620322 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 3115.4016952585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3618791104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3278 2930. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000558 -0.000003258 -0.000001965 2 9 0.000000409 -0.000003352 -0.000000817 3 9 0.000000096 0.000000006 -0.000000535 4 8 -0.000000248 0.000001410 0.000000639 5 7 -0.000000416 -0.000001645 0.000002808 6 7 0.000000172 0.000000079 -0.000001222 7 7 -0.000000969 -0.000000077 0.000004047 8 7 -0.000001010 -0.000002028 0.000005058 9 7 -0.000000497 0.000004793 0.000000416 10 6 0.000000009 -0.000000268 0.000000019 11 6 0.000000541 -0.000000674 -0.000001764 12 6 -0.000000166 -0.000001849 0.000001351 13 6 0.000000069 -0.000000203 -0.000000168 14 6 0.000000598 0.000001066 -0.000003080 15 6 0.000000556 -0.000000998 -0.000001896 16 6 0.000000314 -0.000001713 -0.000000504 17 6 -0.000000159 0.000001407 0.000000129 18 6 0.000000386 -0.000000603 -0.000001543 19 6 0.000000174 -0.000001723 -0.000000700 20 6 -0.000000064 0.000001516 0.000000028 21 6 -0.000000655 -0.000003015 0.000003710 22 6 0.000000568 -0.000002481 -0.000001696 23 6 0.000000110 -0.000000046 -0.000000416 24 6 0.000000110 0.000000483 -0.000000985 25 6 -0.000000911 -0.000000708 0.000005085 26 6 0.000000159 -0.000000216 -0.000001044 27 6 -0.000000067 0.000002319 -0.000000492 28 6 0.000000089 0.000000856 -0.000000521 29 6 -0.000000370 0.000003456 -0.000000316 30 6 -0.000000265 0.000002701 -0.000000205 31 6 0.000000149 0.000004009 -0.000000129 32 1 0.000000632 -0.000001818 -0.000002393 33 1 -0.000000265 -0.000001635 0.000001645 34 1 0.000000037 -0.000003154 0.000000805 35 1 0.000000401 0.000002186 -0.000002579 36 1 0.000000588 0.000001328 -0.000003193 37 1 0.000000908 0.000000720 -0.000004425 38 1 -0.000000495 0.000001412 0.000001905 39 1 -0.000000285 0.000002597 0.000000478 40 1 0.000000412 -0.000002919 -0.000000996 41 1 -0.000000236 0.000002758 0.000000255 42 1 -0.000000417 -0.000004218 0.000003141 43 1 0.000000630 -0.000003421 -0.000001625 44 1 -0.000001394 0.000000430 0.000006244 45 1 0.000000413 -0.000001639 -0.000001347 46 1 -0.000000048 0.000002890 -0.000000538 47 1 0.000000173 0.000000340 -0.000000719 48 1 -0.000000326 0.000004901 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 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 0.000000383 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= -2.05D-11 DEPred=-2.38D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00234 0.00323 0.00410 0.00631 Eigenvalues --- 0.00827 0.00997 0.01293 0.01489 0.01611 Eigenvalues --- 0.01737 0.01872 0.01982 0.02124 0.02134 Eigenvalues --- 0.02181 0.02190 0.02209 0.02232 0.02237 Eigenvalues --- 0.02246 0.02255 0.02260 0.02286 0.02287 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02549 0.02764 0.02821 0.03300 0.04048 Eigenvalues --- 0.04938 0.05084 0.05246 0.05472 0.05661 Eigenvalues --- 0.05681 0.05751 0.06067 0.06507 0.06624 Eigenvalues --- 0.07571 0.08282 0.08686 0.09421 0.12535 Eigenvalues --- 0.14756 0.15184 0.15557 0.15931 0.15990 Eigenvalues --- 0.15999 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16033 0.16068 0.16101 0.16643 0.17355 Eigenvalues --- 0.18133 0.19937 0.20808 0.21924 0.22198 Eigenvalues --- 0.22741 0.22890 0.23108 0.24013 0.24101 Eigenvalues --- 0.24301 0.24536 0.24763 0.24993 0.25075 Eigenvalues --- 0.25252 0.25896 0.27004 0.27232 0.27883 Eigenvalues --- 0.28671 0.29486 0.29964 0.30577 0.32147 Eigenvalues --- 0.33367 0.33550 0.34364 0.34684 0.34983 Eigenvalues --- 0.35027 0.35059 0.35458 0.35496 0.35816 Eigenvalues --- 0.35937 0.35957 0.35988 0.36029 0.36076 Eigenvalues --- 0.36166 0.36347 0.36520 0.36561 0.36894 Eigenvalues --- 0.37849 0.41410 0.42362 0.42893 0.43139 Eigenvalues --- 0.43795 0.44998 0.45618 0.46446 0.47001 Eigenvalues --- 0.47272 0.47486 0.48126 0.48276 0.48418 Eigenvalues --- 0.48767 0.49991 0.50175 0.51934 0.52761 Eigenvalues --- 0.53678 0.53869 0.56079 0.57362 0.61401 Eigenvalues --- 0.65888 0.66524 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.38903020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51969 0.48031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64142 R50 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-0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.913022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746744 -1.564378 2.599760 2 9 0 -3.557554 -0.955290 1.729932 3 9 0 -6.923240 -0.957195 -1.512706 4 8 0 -0.782799 0.323083 -1.210244 5 7 0 -2.190546 1.985941 0.815585 6 7 0 1.565208 -1.041314 0.233678 7 7 0 -1.982714 2.729262 -0.292267 8 7 0 -3.806380 3.454615 0.811047 9 7 0 8.667081 0.760921 -1.745559 10 6 0 -1.503989 -0.181543 -0.113305 11 6 0 -0.863009 -1.542947 0.272759 12 6 0 -1.380969 0.814014 1.059722 13 6 0 -2.968600 -0.394072 -0.487071 14 6 0 -0.774517 -2.470688 -0.935625 15 6 0 0.493456 -1.360923 0.887035 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407203 -0.213280 -1.795956 18 6 0 2.658375 -0.932558 1.061926 19 6 0 -5.260545 -0.969094 0.133826 20 6 0 -4.733940 -0.399393 -2.159472 21 6 0 -3.286349 2.421603 1.449592 22 6 0 2.399054 -1.179725 2.382783 23 6 0 -5.637131 -0.774508 -1.182900 24 6 0 3.955785 -0.572925 0.480539 25 6 0 -2.976769 3.597026 -0.247098 26 6 0 5.120970 -0.528620 1.253758 27 6 0 4.037058 -0.265569 -0.881575 28 6 0 6.333044 -0.185235 0.687648 29 6 0 5.244433 0.078438 -1.459385 30 6 0 6.401132 0.120784 -0.675783 31 6 0 7.651156 0.474102 -1.265740 32 1 0 -1.516323 -1.984644 1.025815 33 1 0 -0.338649 1.115817 1.145257 34 1 0 -1.705262 0.377029 1.998948 35 1 0 -0.101531 -2.047667 -1.677040 36 1 0 -1.756197 -2.607080 -1.386109 37 1 0 -0.393828 -3.444354 -0.632683 38 1 0 -1.026845 1.259191 -1.300696 39 1 0 -2.679456 0.074634 -2.539645 40 1 0 -5.971755 -1.258819 0.891608 41 1 0 -5.066901 -0.258269 -3.176694 42 1 0 -3.653777 1.967955 2.354786 43 1 0 3.073768 -1.158458 3.221050 44 1 0 -3.098780 4.356359 -1.001145 45 1 0 5.086017 -0.768644 2.306811 46 1 0 3.137332 -0.299908 -1.477246 47 1 0 7.227837 -0.154673 1.292036 48 1 0 5.298314 0.314965 -2.512155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433347 0.000000 3 F 8.724087 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941226 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666642 3.075651 4.858866 7 N 5.852274 4.488356 6.283966 2.841157 1.350206 8 N 7.008618 4.511488 5.880366 4.799391 2.183562 9 N 9.328481 12.824434 15.686435 9.475151 11.222664 10 C 3.786655 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543392 2.883946 6.361709 2.398242 1.445140 13 C 4.970103 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140884 6.358496 2.807249 4.993338 15 C 1.743265 4.157607 7.805712 2.977127 4.290742 16 C 5.210184 1.351978 3.580559 3.719852 3.282646 17 C 6.197020 3.606254 3.605018 2.741941 3.624496 18 C 2.533469 6.251762 9.921526 4.310576 5.664835 19 C 6.520943 2.334078 2.340035 4.850408 4.315313 20 C 7.351556 4.101265 2.349997 4.127290 4.583627 21 C 5.785911 3.399346 5.780871 4.212633 1.338862 22 C 1.710312 5.996479 10.105915 5.029161 5.791544 23 C 7.462323 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626103 11.066791 5.110357 6.666140 25 C 6.972032 4.996953 6.157705 4.057075 2.083995 26 C 4.692374 8.702044 12.365274 6.453774 7.744242 27 C 4.963140 8.060634 11.000219 4.866781 6.836132 28 C 6.063412 9.975133 13.459812 7.382114 8.796702 29 C 6.277317 9.418881 12.211783 6.037337 8.005808 30 C 6.748412 10.301497 13.394080 7.206625 8.917394 31 C 8.171193 11.689842 14.646591 8.435489 10.172348 32 H 2.788439 2.392065 6.060899 3.296002 4.032905 33 H 3.236835 3.872038 7.397228 2.524694 2.072516 34 H 3.184709 2.297483 6.429553 3.339576 2.055346 35 H 4.386816 4.974419 6.910271 2.510474 5.181424 36 H 4.820694 3.960178 5.425539 3.092619 5.111943 37 H 3.909462 4.667607 7.042274 3.831248 5.900320 38 H 5.131444 4.526933 6.302760 0.971616 2.522105 39 H 6.390515 4.478960 4.486533 2.329451 3.892261 40 H 6.938975 2.573574 2.603272 5.817686 4.983151 41 H 8.298904 5.180632 2.589083 4.749571 5.408160 42 H 5.648183 2.990830 5.848366 4.863904 2.123796 43 H 2.442502 6.799937 11.062962 6.058419 6.586844 44 H 7.925256 5.990231 6.566738 4.655621 3.121582 45 H 4.421347 8.664811 12.603432 6.928531 7.922112 46 H 4.892420 7.452317 10.082083 3.978295 6.234458 47 H 6.760324 10.823927 14.448654 8.405947 9.670324 48 H 7.097914 9.901275 12.328165 6.218920 8.363554 6 7 8 9 10 6 N 0.000000 7 N 5.204000 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589600 10.927239 13.014586 0.000000 10 C 3.206177 2.955332 4.401940 10.344232 0.000000 11 C 2.479798 4.452501 5.824845 10.010196 1.553488 12 C 3.578344 2.420361 3.594055 10.432436 1.543457 13 C 4.636142 3.281026 4.147213 11.760394 1.526419 14 C 2.980720 5.377093 6.881299 10.012146 2.539395 15 C 1.295252 4.924610 6.456297 8.845389 2.526144 16 C 5.505337 4.074051 4.245546 12.877099 2.557947 17 C 5.434144 3.598444 4.517661 12.113626 2.540579 18 C 1.375804 6.064856 7.816859 6.845026 4.389814 19 C 6.826865 4.960198 4.705574 14.159936 3.846170 20 C 6.768936 4.565542 4.953557 13.457526 3.829731 21 C 6.083407 2.197314 1.321092 12.484043 3.520770 22 C 2.309352 6.452594 7.902840 7.752256 4.739258 23 C 7.345173 5.140466 5.021250 14.397382 4.310279 24 C 2.448507 6.838672 8.751087 5.378752 5.505902 25 C 6.509600 1.320303 1.352112 12.077587 4.057655 26 C 3.734550 7.966576 9.785691 4.820137 6.773434 27 C 2.820570 6.749367 8.844448 4.820504 5.594685 28 C 4.865308 8.866023 10.773656 3.501918 7.877857 29 C 4.202024 7.785929 9.923238 3.501742 6.886270 30 C 5.056061 8.788636 10.840591 2.586256 7.930871 31 C 6.448527 9.942075 12.019636 1.159566 9.250657 32 H 3.318612 4.916887 5.905593 10.905061 2.132821 33 H 3.018089 2.715259 4.196050 9.464984 2.150613 34 H 3.977920 3.295398 3.911182 11.034229 2.194112 35 H 2.727931 5.317471 7.084603 9.207682 2.809729 36 H 4.013361 5.452004 6.765715 10.959806 2.750794 37 H 3.219161 6.383884 7.831069 10.051014 3.485419 38 H 3.790167 2.022801 4.123732 9.716912 1.926986 39 H 5.191708 3.547281 4.890947 11.394975 2.708223 40 H 7.568751 5.763575 5.187658 15.010980 4.704393 41 H 7.498578 5.172762 5.592540 13.845907 4.699424 42 H 6.386909 3.221634 2.148621 13.041215 3.915789 43 H 3.348711 7.281881 8.626993 7.722458 5.747012 44 H 7.239644 2.096558 2.144267 12.325453 4.891234 45 H 4.094914 8.304066 9.957307 5.620079 7.044844 46 H 2.438959 6.065882 8.218752 5.636973 4.839029 47 H 5.828518 9.780662 11.619478 3.483779 8.844235 48 H 4.828578 7.985618 10.188058 3.483552 7.229960 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838853 4.483991 17 C 3.538435 3.649089 1.392206 3.573107 4.871413 18 C 3.659986 4.400774 5.861075 4.259202 2.213810 19 C 4.436996 4.368966 2.443190 4.850047 5.816303 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793242 2.523255 3.432150 5.994420 5.376886 22 C 3.901946 4.473707 6.137184 4.769693 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497124 24 C 4.919846 5.544365 6.993952 5.289876 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148107 6.641952 8.275853 6.581930 4.716047 27 C 5.193731 5.855693 7.017933 5.293083 4.109123 28 C 7.334759 7.787357 9.377855 7.640402 5.960099 29 C 6.552103 7.126213 8.283874 6.557448 5.490831 30 C 7.512355 8.003352 9.385764 7.633688 6.287964 31 C 8.884057 9.332877 10.683598 8.931558 7.696390 32 H 1.090417 2.802135 2.632082 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169301 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015160 35 H 2.153209 4.161255 3.517170 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736640 39 H 3.718288 3.897203 2.125170 3.560946 4.885727 40 H 5.153930 5.039863 3.415770 5.640806 6.466019 41 H 5.587651 5.716914 3.413998 5.323697 6.974763 42 H 4.944659 2.859096 3.758296 6.230449 5.516817 43 H 4.933403 5.329791 7.130545 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334652 6.773621 8.533635 6.910587 4.843364 46 H 4.539867 5.300196 6.186414 4.506463 3.702115 47 H 8.272123 8.666248 10.353254 8.623461 6.853536 48 H 7.012095 7.590795 8.540817 6.864735 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743596 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410793 4.182200 6.836697 4.138299 4.804049 22 C 6.631751 7.218621 1.368577 7.985714 8.492385 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715268 1.466499 9.231353 9.083561 25 C 4.525766 4.135537 7.347484 5.119589 4.766151 26 C 9.090113 9.062557 2.502867 10.451034 10.430057 27 C 8.091964 7.500390 2.474436 9.379307 8.864611 28 C 10.282391 10.051940 3.768524 11.633248 11.429352 29 C 9.407829 8.663093 3.750575 10.676619 10.014308 30 C 10.429525 9.877744 4.258802 11.740443 11.245521 31 C 11.772404 11.092382 5.685471 13.067273 12.447986 32 H 2.762493 3.830868 4.305379 3.980727 4.797097 33 H 4.117814 4.453455 3.631106 5.440120 5.704006 34 H 2.948164 4.200757 4.651275 4.234473 5.202709 35 H 4.557748 3.782405 4.045056 5.572969 4.940522 36 H 3.381211 2.936677 5.318397 4.156158 3.786677 37 H 4.560058 4.568750 4.300785 5.513563 5.517195 38 H 3.949286 2.842456 4.895569 4.994729 4.151017 39 H 3.343303 1.079622 6.517529 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837446 3.391507 1.079593 42 H 3.353319 4.695449 7.065955 4.017540 5.210529 43 H 7.544099 8.250255 2.210294 8.889746 9.512440 44 H 5.393297 4.648489 8.085402 5.858484 5.160683 45 H 9.206270 9.448593 2.733140 10.574185 10.794238 46 H 7.338453 6.552864 2.660271 8.577162 7.901408 47 H 11.206785 11.074440 4.640910 12.568389 12.452185 48 H 9.750456 8.750886 4.615153 10.960817 10.063836 21 22 23 24 25 21 C 0.000000 22 C 6.794426 0.000000 23 C 4.761441 8.801055 0.000000 24 C 7.896503 2.531827 9.738157 0.000000 25 C 2.087154 7.657225 5.202265 8.122699 0.000000 26 C 8.912081 3.017857 11.033336 1.399102 9.211238 27 C 8.141715 3.764939 9.692252 1.398724 8.032183 28 C 9.995443 4.397587 12.129769 2.417553 10.092168 29 C 9.312723 4.943825 10.918442 2.418304 9.024315 30 C 10.181271 5.202190 12.082156 2.792497 10.010647 31 C 11.436556 6.605410 13.347077 4.219185 11.123986 32 H 4.767347 4.221307 4.829484 5.677520 5.908321 33 H 3.238307 3.781005 6.088313 4.662173 3.880042 34 H 2.642331 4.406385 5.187464 5.937628 4.126721 35 H 6.316112 4.846484 5.701577 4.826160 6.494173 36 H 5.972455 5.788610 4.296657 6.344202 6.424802 37 H 6.863818 4.692735 5.909572 5.329493 7.510079 38 H 3.744415 5.590449 5.040291 5.599647 3.221451 39 H 4.668039 7.182964 3.362981 7.318966 4.213242 40 H 4.590017 8.502958 2.156413 9.959692 5.817716 41 H 5.635123 9.354002 2.137026 9.740802 5.273945 42 H 1.077115 6.822422 4.895918 8.238586 3.143566 43 H 7.510393 1.076282 9.768417 2.937890 8.441071 44 H 3.128030 8.504432 5.727308 8.732703 1.077061 45 H 9.000500 2.719289 11.276702 2.156617 9.517879 46 H 7.565493 4.027277 8.792217 2.139469 7.354019 47 H 10.826363 5.055453 13.115522 3.397026 10.980808 48 H 9.686578 5.882195 11.069680 3.398080 9.185826 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702928 5.016282 6.812755 6.247489 7.052016 34 H 6.926252 6.456360 8.163947 7.768365 8.540110 35 H 6.178317 4.575648 7.103813 5.757345 6.927432 36 H 7.654040 6.268894 8.694920 7.498413 8.630633 37 H 6.517143 5.458880 7.590516 6.699513 7.673561 38 H 6.893268 5.305061 7.759372 6.383439 7.540646 39 H 8.694853 6.926507 9.576435 7.997186 9.270016 40 H 11.122630 10.213083 12.353229 11.537690 12.547843 41 H 11.112818 9.388807 12.037326 10.458782 11.743680 42 H 9.189197 8.637801 10.351434 9.863889 10.662907 43 H 2.908259 4.307750 4.241246 5.305485 5.281393 44 H 9.824047 8.502746 10.603650 9.387214 10.406454 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399788 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370286 3.318741 0.000000 34 H 9.910105 2.561286 1.772633 0.000000 35 H 8.162882 3.051399 4.246082 4.686576 0.000000 36 H 9.899822 2.502468 4.719875 4.512883 1.770736 37 H 8.970887 2.478177 4.894820 4.821650 1.768291 38 H 8.713512 4.021779 2.544967 3.482257 3.454439 39 H 10.416523 4.278553 4.487977 4.651808 3.448760 40 H 13.901111 4.516161 6.118424 4.701612 6.455987 41 H 12.881657 5.766114 6.551622 6.204151 5.486876 42 H 11.964168 4.685928 3.630313 2.540546 6.708151 43 H 6.614304 5.154665 4.596285 5.166274 5.904617 44 H 11.432544 6.842592 4.767230 5.174700 7.102949 45 H 4.570281 6.834508 5.858958 6.894115 6.664654 46 H 4.584587 5.546184 4.578673 5.999408 3.685758 47 H 2.667728 8.937561 7.673812 8.976787 8.131327 48 H 2.667347 8.015279 6.767080 8.330905 5.952963 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061804 4.609108 2.381027 0.000000 40 H 4.977623 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337547 4.233908 43 H 6.830299 5.665756 6.565535 8.234422 9.341192 44 H 7.102127 8.264602 3.738328 4.569024 6.585341 45 H 7.989581 6.769693 7.381958 9.192487 11.158736 46 H 5.410913 4.803115 4.449981 5.924863 9.460785 47 H 9.690182 8.521521 8.767044 10.624915 13.251744 48 H 7.718319 7.075688 6.508981 7.981436 11.877577 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392881 7.468919 0.000000 44 H 5.468209 4.156292 9.291958 0.000000 45 H 11.550370 9.158345 2.244311 10.207797 0.000000 46 H 8.378502 8.120766 4.776519 7.797217 4.282076 47 H 13.082082 11.137527 4.688813 11.499874 2.448289 48 H 10.402302 10.322762 6.323702 9.440720 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900764 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012622787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614461281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000732 -0.000003268 -0.000002049 2 9 0.000000383 -0.000003319 -0.000000834 3 9 0.000000127 0.000000010 -0.000000517 4 8 -0.000000224 0.000001369 0.000000652 5 7 -0.000000514 -0.000001717 0.000003064 6 7 0.000000449 0.000000198 -0.000001541 7 7 -0.000000834 -0.000000410 0.000003847 8 7 -0.000000955 -0.000002363 0.000004992 9 7 -0.000000440 0.000004811 0.000000377 10 6 0.000000006 -0.000000323 -0.000000015 11 6 0.000000357 -0.000000530 -0.000001925 12 6 -0.000000219 -0.000001738 0.000001310 13 6 -0.000000004 -0.000000224 -0.000000078 14 6 0.000000613 0.000000959 -0.000003102 15 6 0.000000353 -0.000001112 -0.000001573 16 6 0.000000174 -0.000001746 -0.000000583 17 6 -0.000000087 0.000001401 0.000000203 18 6 0.000000316 -0.000000692 -0.000001179 19 6 0.000000365 -0.000001688 -0.000000672 20 6 -0.000000156 0.000001496 0.000000019 21 6 -0.000000544 -0.000002816 0.000003657 22 6 0.000000502 -0.000002485 -0.000001678 23 6 0.000000068 -0.000000058 -0.000000393 24 6 0.000000241 0.000000506 -0.000000979 25 6 -0.000001149 -0.000000283 0.000005365 26 6 0.000000196 -0.000000191 -0.000001077 27 6 -0.000000037 0.000002321 -0.000000549 28 6 0.000000040 0.000000899 -0.000000645 29 6 -0.000000194 0.000003433 -0.000000247 30 6 -0.000000155 0.000002728 -0.000000258 31 6 -0.000000177 0.000003916 0.000000050 32 1 0.000000637 -0.000001806 -0.000002355 33 1 -0.000000232 -0.000001627 0.000001641 34 1 0.000000054 -0.000003192 0.000000790 35 1 0.000000429 0.000002222 -0.000002592 36 1 0.000000603 0.000001342 -0.000003175 37 1 0.000000914 0.000000722 -0.000004416 38 1 -0.000000497 0.000001442 0.000001908 39 1 -0.000000271 0.000002600 0.000000459 40 1 0.000000412 -0.000002914 -0.000001029 41 1 -0.000000239 0.000002766 0.000000236 42 1 -0.000000364 -0.000004184 0.000003041 43 1 0.000000553 -0.000003400 -0.000001749 44 1 -0.000001364 0.000000435 0.000006188 45 1 0.000000400 -0.000001588 -0.000001365 46 1 -0.000000090 0.000002852 -0.000000561 47 1 0.000000149 0.000000382 -0.000000737 48 1 -0.000000325 0.000004861 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 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 0.000000174 RMS 0.000000034 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= -2.36D-11 DEPred=-7.91D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00225 0.00324 0.00347 0.00620 Eigenvalues --- 0.00820 0.00996 0.01302 0.01478 0.01611 Eigenvalues --- 0.01714 0.01872 0.01985 0.02124 0.02134 Eigenvalues --- 0.02181 0.02190 0.02206 0.02231 0.02237 Eigenvalues --- 0.02245 0.02255 0.02261 0.02284 0.02286 Eigenvalues --- 0.02307 0.02317 0.02321 0.02335 0.02520 Eigenvalues --- 0.02550 0.02768 0.02850 0.03303 0.04064 Eigenvalues --- 0.04922 0.05122 0.05248 0.05421 0.05626 Eigenvalues --- 0.05677 0.05748 0.06031 0.06514 0.06604 Eigenvalues --- 0.07569 0.08299 0.08614 0.09432 0.12439 Eigenvalues --- 0.14791 0.15150 0.15547 0.15915 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16022 Eigenvalues --- 0.16031 0.16067 0.16104 0.16545 0.17326 Eigenvalues --- 0.18173 0.19955 0.20739 0.21907 0.22171 Eigenvalues --- 0.22819 0.22943 0.23047 0.23977 0.24091 Eigenvalues --- 0.24277 0.24588 0.24763 0.24996 0.25073 Eigenvalues --- 0.25254 0.25885 0.27109 0.27233 0.27962 Eigenvalues --- 0.28732 0.29464 0.29992 0.30792 0.32340 Eigenvalues --- 0.33285 0.33532 0.34387 0.34683 0.34979 Eigenvalues --- 0.35024 0.35056 0.35441 0.35510 0.35806 Eigenvalues --- 0.35936 0.35955 0.35986 0.36033 0.36072 Eigenvalues --- 0.36155 0.36368 0.36506 0.36575 0.36822 Eigenvalues --- 0.37723 0.41374 0.42382 0.42875 0.43104 Eigenvalues --- 0.43800 0.45037 0.45756 0.46437 0.46944 Eigenvalues --- 0.47153 0.47484 0.47905 0.48240 0.48419 Eigenvalues --- 0.48768 0.49565 0.50207 0.51942 0.52865 Eigenvalues --- 0.53665 0.53837 0.56101 0.57373 0.61632 Eigenvalues --- 0.65897 0.66711 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.90579103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59858 0.40142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 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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 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.278432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564395 2.599754 2 9 0 -3.557550 -0.955281 1.729935 3 9 0 -6.923246 -0.957188 -1.512693 4 8 0 -0.782800 0.323077 -1.210253 5 7 0 -2.190536 1.985940 0.815580 6 7 0 1.565206 -1.041316 0.233675 7 7 0 -1.982710 2.729258 -0.292275 8 7 0 -3.806368 3.454618 0.811049 9 7 0 8.667077 0.760939 -1.745548 10 6 0 -1.503988 -0.181546 -0.113311 11 6 0 -0.863011 -1.542952 0.272754 12 6 0 -1.380961 0.814012 1.059715 13 6 0 -2.968601 -0.394072 -0.487072 14 6 0 -0.774520 -2.470693 -0.935631 15 6 0 0.493454 -1.360930 0.887030 16 6 0 -3.929609 -0.773145 0.442984 17 6 0 -3.407208 -0.213284 -1.795955 18 6 0 2.658372 -0.932563 1.061924 19 6 0 -5.260546 -0.969086 0.133834 20 6 0 -4.733946 -0.399395 -2.159468 21 6 0 -3.286334 2.421607 1.449593 22 6 0 2.399051 -1.179738 2.382780 23 6 0 -5.637135 -0.774503 -1.182891 24 6 0 3.955782 -0.572925 0.480541 25 6 0 -2.976761 3.597026 -0.247100 26 6 0 5.120965 -0.528612 1.253763 27 6 0 4.037058 -0.265572 -0.881574 28 6 0 6.333039 -0.185223 0.687655 29 6 0 5.244432 0.078439 -1.459382 30 6 0 6.401129 0.120793 -0.675777 31 6 0 7.651153 0.474115 -1.265731 32 1 0 -1.516326 -1.984648 1.025809 33 1 0 -0.338640 1.115812 1.145245 34 1 0 -1.705251 0.377028 1.998943 35 1 0 -0.101531 -2.047673 -1.677045 36 1 0 -1.756200 -2.607081 -1.386117 37 1 0 -0.393834 -3.444359 -0.632688 38 1 0 -1.026846 1.259184 -1.300705 39 1 0 -2.679462 0.074625 -2.539648 40 1 0 -5.971755 -1.258805 0.891620 41 1 0 -5.066909 -0.258274 -3.176689 42 1 0 -3.653759 1.967961 2.354790 43 1 0 3.073765 -1.158476 3.221047 44 1 0 -3.098774 4.356358 -1.001148 45 1 0 5.086010 -0.768632 2.306816 46 1 0 3.137333 -0.299917 -1.477248 47 1 0 7.227830 -0.154654 1.292046 48 1 0 5.298315 0.314964 -2.512152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518650 4.240064 6.279778 0.000000 5 N 4.941230 3.369800 6.039983 2.975036 0.000000 6 N 2.557699 5.337493 8.666642 3.075651 4.858857 7 N 5.852281 4.488350 6.283964 2.841158 1.350206 8 N 7.008620 4.511482 5.880369 4.799393 2.183562 9 N 9.328481 12.824427 15.686439 9.475149 11.222646 10 C 3.786657 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119180 6.344871 2.384912 3.809208 12 C 3.543396 2.883944 6.361710 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822543 14 C 3.954056 4.140891 6.358500 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977130 4.290740 16 C 5.210181 1.351978 3.580559 3.719852 3.282645 17 C 6.197020 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251756 9.921525 4.310579 5.664827 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351554 4.101265 2.349997 4.127290 4.583630 21 C 5.785912 3.399341 5.780875 4.212635 1.338862 22 C 1.710312 5.996473 10.105912 5.029167 5.791541 23 C 7.462320 3.583562 1.340232 4.976947 4.846956 24 C 3.971400 7.626096 11.066792 5.110358 6.666129 25 C 6.972038 4.996947 6.157705 4.057077 2.083995 26 C 4.692374 8.702035 12.365273 6.453774 7.744226 27 C 4.963141 8.060630 11.000222 4.866782 6.836122 28 C 6.063412 9.975124 13.459812 7.382113 8.796684 29 C 6.277317 9.418876 12.211787 6.037338 8.005796 30 C 6.748412 10.301490 13.394082 7.206624 8.917379 31 C 8.171193 11.689834 14.646594 8.435488 10.172331 32 H 2.788438 2.392068 6.060895 3.296001 4.032905 33 H 3.236844 3.872037 7.397229 2.524693 2.072516 34 H 3.184708 2.297482 6.429555 3.339576 2.055346 35 H 4.386813 4.974425 6.910280 2.510474 5.181425 36 H 4.820692 3.960188 5.425545 3.092614 5.111944 37 H 3.909458 4.667612 7.042275 3.831247 5.900320 38 H 5.131451 4.526931 6.302760 0.971616 2.522106 39 H 6.390516 4.478960 4.486533 2.329451 3.892265 40 H 6.938969 2.573574 2.603272 5.817686 4.983148 41 H 8.298902 5.180632 2.589083 4.749572 5.408164 42 H 5.648181 2.990826 5.848373 4.863905 2.123795 43 H 2.442502 6.799930 11.062958 6.058425 6.586843 44 H 7.925263 5.990225 6.566737 4.655622 3.121582 45 H 4.421346 8.664800 12.603429 6.928531 7.922094 46 H 4.892420 7.452315 10.082089 3.978298 6.234453 47 H 6.760324 10.823917 14.448653 8.405946 9.670304 48 H 7.097914 9.901272 12.328172 6.218920 8.363544 6 7 8 9 10 6 N 0.000000 7 N 5.203995 0.000000 8 N 7.028555 2.251488 0.000000 9 N 7.589600 10.927225 13.014566 0.000000 10 C 3.206175 2.955332 4.401941 10.344228 0.000000 11 C 2.479798 4.452501 5.824845 10.010196 1.553487 12 C 3.578335 2.420361 3.594055 10.432420 1.543457 13 C 4.636141 3.281024 4.147214 11.760392 1.526419 14 C 2.980723 5.377092 6.881301 10.012151 2.539395 15 C 1.295252 4.924611 6.456295 8.845389 2.526145 16 C 5.505336 4.074047 4.245544 12.877096 2.557947 17 C 5.434145 3.598445 4.517666 12.113629 2.540579 18 C 1.375804 6.064852 7.816851 6.845027 4.389812 19 C 6.826864 4.960194 4.705572 14.159935 3.846170 20 C 6.768937 4.565543 4.953563 13.457531 3.829731 21 C 6.083398 2.197314 1.321092 12.484022 3.520771 22 C 2.309352 6.452596 7.902836 7.752256 4.739259 23 C 7.345173 5.140464 5.021252 14.397384 4.310279 24 C 2.448507 6.838665 8.751074 5.378752 5.505899 25 C 6.509595 1.320303 1.352112 12.077571 4.057655 26 C 3.734550 7.966565 9.785673 4.820137 6.773430 27 C 2.820569 6.749362 8.844439 4.820504 5.594683 28 C 4.865308 8.866010 10.773636 3.501919 7.877852 29 C 4.202023 7.785921 9.923226 3.501742 6.886267 30 C 5.056061 8.788625 10.840574 2.586256 7.930868 31 C 6.448528 9.942062 12.019617 1.159566 9.250653 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018077 2.715260 4.196050 9.464965 2.150613 34 H 3.977909 3.295398 3.911181 11.034211 2.194112 35 H 2.727933 5.317471 7.084605 9.207686 2.809729 36 H 4.013363 5.452001 6.765717 10.959811 2.750794 37 H 3.219168 6.383883 7.831070 10.051025 3.485419 38 H 3.790166 2.022802 4.123734 9.716907 1.926986 39 H 5.191709 3.547284 4.890955 11.394980 2.708223 40 H 7.568749 5.763570 5.187654 15.010977 4.704393 41 H 7.498580 5.172764 5.592548 13.845915 4.699424 42 H 6.386898 3.221634 2.148621 13.041191 3.915790 43 H 3.348711 7.281885 8.626990 7.722458 5.747013 44 H 7.239640 2.096558 2.144267 12.325439 4.891234 45 H 4.094915 8.304054 9.957286 5.620079 7.044839 46 H 2.438958 6.065881 8.218748 5.636973 4.839029 47 H 5.828519 9.780647 11.619454 3.483780 8.844230 48 H 4.828578 7.985612 10.188049 3.483552 7.229958 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838859 4.483989 17 C 3.538433 3.649091 1.392206 3.573107 4.871413 18 C 3.659986 4.400766 5.861074 4.259204 2.213810 19 C 4.436996 4.368966 2.443190 4.850052 5.816301 20 C 4.712490 4.803956 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432153 5.994422 5.376882 22 C 3.901946 4.473704 6.137182 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155892 6.497123 24 C 4.919846 5.544354 6.993950 5.289879 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148108 6.641938 8.275850 6.581935 4.716047 27 C 5.193731 5.855683 7.017934 5.293086 4.109123 28 C 7.334760 7.787342 9.377852 7.640407 5.960099 29 C 6.552103 7.126202 8.283874 6.557451 5.490831 30 C 7.512355 8.003338 9.385763 7.633693 6.287964 31 C 8.884058 9.332862 10.683597 8.931564 7.696390 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169299 2.625511 34 H 2.715773 1.085481 2.893254 4.193745 3.015154 35 H 2.153209 4.161254 3.517175 1.086993 2.720313 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756186 3.736643 39 H 3.718286 3.897205 2.125170 3.560943 4.885728 40 H 5.153931 5.039862 3.415770 5.640813 6.466017 41 H 5.587649 5.716916 3.413998 5.323697 6.974763 42 H 4.944659 2.859095 3.758300 6.230452 5.516811 43 H 4.933403 5.329789 7.130543 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334653 6.773606 8.533631 6.910592 4.843364 46 H 4.539867 5.300189 6.186417 4.506463 3.702115 47 H 8.272123 8.666232 10.353250 8.623467 6.853536 48 H 7.012095 7.590784 8.540818 6.864738 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618912 6.743597 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410792 4.182206 6.836686 4.138300 4.804055 22 C 6.631747 7.218622 1.368577 7.985709 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888022 7.715270 1.466499 9.231351 9.083563 25 C 4.525763 4.135541 7.347479 5.119586 4.766154 26 C 9.090108 9.062557 2.502867 10.451030 10.430058 27 C 8.091963 7.500394 2.474436 9.379308 8.864616 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407828 8.663097 3.750575 10.676619 10.014313 30 C 10.429521 9.877747 4.258802 11.740442 11.245525 31 C 11.772401 11.092385 5.685471 13.067271 12.447990 32 H 2.762492 3.830864 4.305379 3.980725 4.797092 33 H 4.117814 4.453455 3.631097 5.440120 5.704006 34 H 2.948165 4.200759 4.651263 4.234474 5.202711 35 H 4.557755 3.782410 4.045057 5.572976 4.940529 36 H 3.381219 2.936675 5.318398 4.156167 3.786677 37 H 4.560062 4.568748 4.300790 5.513567 5.517195 38 H 3.949285 2.842457 4.895570 4.994728 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353320 4.695455 7.065942 4.017543 5.210537 43 H 7.544095 8.250255 2.210294 8.889741 9.512439 44 H 5.393293 4.648492 8.085400 5.858480 5.160685 45 H 9.206263 9.448592 2.733140 10.574178 10.794237 46 H 7.338455 6.552869 2.660271 8.577164 7.901415 47 H 11.206779 11.074440 4.640910 12.568384 12.452185 48 H 9.750456 8.750892 4.615153 10.960819 10.063844 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761445 8.801052 0.000000 24 C 7.896488 2.531827 9.738157 0.000000 25 C 2.087154 7.657225 5.202265 8.122690 0.000000 26 C 8.912061 3.017857 11.033334 1.399102 9.211224 27 C 8.141704 3.764940 9.692255 1.398723 8.032177 28 C 9.995422 4.397587 12.129768 2.417552 10.092153 29 C 9.312709 4.943826 10.918446 2.418304 9.024306 30 C 10.181252 5.202190 12.082158 2.792497 10.010634 31 C 11.436535 6.605410 13.347079 4.219186 11.123971 32 H 4.767347 4.221306 4.829480 5.677521 5.908320 33 H 3.238307 3.781005 6.088314 4.662158 3.880042 34 H 2.642330 4.406376 5.187466 5.937613 4.126722 35 H 6.316114 4.846483 5.701585 4.826162 6.494176 36 H 5.972459 5.788609 4.296662 6.344205 6.424802 37 H 6.863819 4.692735 5.909574 5.329500 7.510080 38 H 3.744417 5.590454 5.040291 5.599646 3.221453 39 H 4.668046 7.182967 3.362981 7.318969 4.213249 40 H 4.590016 8.502952 2.156412 9.959689 5.817712 41 H 5.635131 9.354002 2.137026 9.740806 5.273950 42 H 1.077115 6.822411 4.895925 8.238569 3.143566 43 H 7.510387 1.076282 9.768413 2.937890 8.441073 44 H 3.128030 8.504435 5.727307 8.732697 1.077061 45 H 9.000478 2.719288 11.276699 2.156617 9.517864 46 H 7.565487 4.027277 8.792223 2.139469 7.354018 47 H 10.826338 5.055453 13.115520 3.397027 10.980790 48 H 9.686567 5.882195 11.069686 3.398080 9.185819 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060075 7.492686 8.367459 33 H 5.702911 5.016268 6.812736 6.247473 7.051998 34 H 6.926233 6.456348 8.163928 7.768350 8.540093 35 H 6.178320 4.575650 7.103817 5.757347 6.927436 36 H 7.654044 6.268896 8.694924 7.498415 8.630637 37 H 6.517153 5.458886 7.590527 6.699520 7.673571 38 H 6.893265 5.305061 7.759368 6.383437 7.540642 39 H 8.694855 6.926512 9.576438 7.997192 9.270020 40 H 11.122624 10.213082 12.353223 11.537689 12.547840 41 H 11.112820 9.388814 12.037330 10.458790 11.743686 42 H 9.189174 8.637787 10.351409 9.863873 10.662886 43 H 2.908258 4.307750 4.241245 5.305485 5.281393 44 H 9.824035 8.502743 10.603637 9.387208 10.406443 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370267 3.318743 0.000000 34 H 9.910087 2.561288 1.772633 0.000000 35 H 8.162886 3.051399 4.246078 4.686575 0.000000 36 H 9.899826 2.502469 4.719873 4.512885 1.770736 37 H 8.970898 2.478177 4.894819 4.821649 1.768291 38 H 8.713508 4.021779 2.544966 3.482257 3.454438 39 H 10.416528 4.278548 4.487978 4.651810 3.448762 40 H 13.901108 4.516160 6.118424 4.701613 6.455996 41 H 12.881664 5.766108 6.551623 6.204154 5.486882 42 H 11.964145 4.685928 3.630313 2.540546 6.708154 43 H 6.614304 5.154664 4.596286 5.166267 5.904615 44 H 11.432531 6.842591 4.767230 5.174700 7.102952 45 H 4.570281 6.834509 5.858942 6.894096 6.664658 46 H 4.584587 5.546184 4.578662 5.999399 3.685758 47 H 2.667728 8.937562 7.673793 8.976766 8.131331 48 H 2.667347 8.015280 6.767065 8.330893 5.952965 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061796 4.609104 2.381029 0.000000 40 H 4.977634 6.181696 5.966463 4.938707 0.000000 41 H 4.436648 6.201671 4.705753 2.493301 4.286134 42 H 6.206941 6.988944 4.556937 5.337555 4.233910 43 H 6.830299 5.665755 6.565541 8.234425 9.341185 44 H 7.102126 8.264603 3.738330 4.569030 6.585335 45 H 7.989586 6.769704 7.381954 9.192488 11.158728 46 H 5.410912 4.803118 4.449983 5.924870 9.460787 47 H 9.690188 8.521533 8.767039 10.624917 13.251737 48 H 7.718321 7.075695 6.508979 7.981443 11.877579 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392881 7.468908 0.000000 44 H 5.468214 4.156292 9.291962 0.000000 45 H 11.550371 9.158319 2.244310 10.207783 0.000000 46 H 8.378510 8.120758 4.776520 7.797218 4.282076 47 H 13.082085 11.137499 4.688812 11.499857 2.448289 48 H 10.402312 10.322749 6.323703 9.440716 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900764 0.0620322 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 3115.4015098493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616936996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000686 -0.000003202 -0.000002027 2 9 0.000000404 -0.000003349 -0.000000825 3 9 0.000000105 0.000000008 -0.000000533 4 8 -0.000000237 0.000001389 0.000000622 5 7 -0.000000559 -0.000001737 0.000002961 6 7 0.000000319 0.000000129 -0.000001457 7 7 -0.000000734 -0.000000149 0.000004029 8 7 -0.000000893 -0.000002136 0.000005131 9 7 -0.000000364 0.000004820 0.000000349 10 6 -0.000000002 -0.000000281 0.000000028 11 6 0.000000428 -0.000000628 -0.000001866 12 6 -0.000000165 -0.000001793 0.000001331 13 6 0.000000044 -0.000000220 -0.000000111 14 6 0.000000595 0.000001007 -0.000003094 15 6 0.000000393 -0.000001072 -0.000001675 16 6 0.000000227 -0.000001726 -0.000000566 17 6 -0.000000115 0.000001413 0.000000162 18 6 0.000000351 -0.000000649 -0.000001255 19 6 0.000000278 -0.000001710 -0.000000694 20 6 -0.000000123 0.000001507 0.000000017 21 6 -0.000000620 -0.000002924 0.000003593 22 6 0.000000507 -0.000002508 -0.000001666 23 6 0.000000110 -0.000000066 -0.000000369 24 6 0.000000188 0.000000496 -0.000000984 25 6 -0.000001208 -0.000000603 0.000005135 26 6 0.000000268 -0.000000186 -0.000001038 27 6 -0.000000011 0.000002344 -0.000000611 28 6 0.000000093 0.000000918 -0.000000755 29 6 -0.000000099 0.000003456 -0.000000206 30 6 -0.000000077 0.000002748 -0.000000296 31 6 -0.000000455 0.000003847 0.000000157 32 1 0.000000637 -0.000001812 -0.000002373 33 1 -0.000000240 -0.000001637 0.000001652 34 1 0.000000036 -0.000003166 0.000000793 35 1 0.000000415 0.000002203 -0.000002591 36 1 0.000000601 0.000001332 -0.000003184 37 1 0.000000911 0.000000727 -0.000004422 38 1 -0.000000509 0.000001430 0.000001898 39 1 -0.000000275 0.000002621 0.000000469 40 1 0.000000421 -0.000002925 -0.000001015 41 1 -0.000000239 0.000002771 0.000000241 42 1 -0.000000392 -0.000004199 0.000003069 43 1 0.000000584 -0.000003408 -0.000001703 44 1 -0.000001367 0.000000440 0.000006214 45 1 0.000000397 -0.000001608 -0.000001344 46 1 -0.000000080 0.000002871 -0.000000555 47 1 0.000000115 0.000000355 -0.000000726 48 1 -0.000000352 0.000004861 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 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 0.000000154 RMS 0.000000025 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= 8.69D-11 DEPred=-3.28D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00226 0.00332 0.00344 0.00630 Eigenvalues --- 0.00832 0.00997 0.01299 0.01479 0.01612 Eigenvalues --- 0.01730 0.01873 0.01982 0.02123 0.02134 Eigenvalues --- 0.02181 0.02190 0.02208 0.02231 0.02236 Eigenvalues --- 0.02246 0.02254 0.02260 0.02284 0.02286 Eigenvalues --- 0.02307 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02763 0.02840 0.03304 0.04046 Eigenvalues --- 0.04936 0.05125 0.05249 0.05459 0.05655 Eigenvalues --- 0.05679 0.05749 0.06036 0.06528 0.06628 Eigenvalues --- 0.07595 0.08287 0.08668 0.09429 0.12486 Eigenvalues --- 0.14847 0.15160 0.15549 0.15940 0.15991 Eigenvalues --- 0.15999 0.16003 0.16005 0.16010 0.16022 Eigenvalues --- 0.16035 0.16066 0.16104 0.16587 0.17362 Eigenvalues --- 0.18148 0.19966 0.20682 0.21915 0.22194 Eigenvalues --- 0.22782 0.22894 0.23084 0.23997 0.24114 Eigenvalues --- 0.24294 0.24552 0.24766 0.24995 0.25071 Eigenvalues --- 0.25248 0.25893 0.27048 0.27204 0.27895 Eigenvalues --- 0.28671 0.29480 0.29992 0.30616 0.32197 Eigenvalues --- 0.33348 0.33546 0.34353 0.34691 0.34980 Eigenvalues --- 0.35025 0.35062 0.35448 0.35512 0.35830 Eigenvalues --- 0.35937 0.35953 0.35986 0.36030 0.36073 Eigenvalues --- 0.36159 0.36363 0.36511 0.36576 0.36832 Eigenvalues --- 0.37768 0.41472 0.42407 0.42892 0.43114 Eigenvalues --- 0.43792 0.45028 0.45672 0.46426 0.46980 Eigenvalues --- 0.47220 0.47478 0.48011 0.48233 0.48420 Eigenvalues --- 0.48793 0.49777 0.50179 0.51989 0.52747 Eigenvalues --- 0.53683 0.53831 0.56066 0.57350 0.61506 Eigenvalues --- 0.65960 0.66501 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.40684297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.38164485D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 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-2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00001 -0.00001 -3.04003 D49 0.10125 -0.00000 0.00000 -0.00001 -0.00001 0.10125 D50 1.18376 -0.00000 0.00000 -0.00001 -0.00001 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00001 -0.00001 -1.95816 D52 -0.93772 -0.00000 0.00000 -0.00001 -0.00001 -0.93773 D53 2.20355 -0.00000 0.00000 -0.00001 -0.00001 2.20354 D54 1.12644 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04234 -0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04738 D60 -3.11335 -0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 -0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02363 D63 1.84481 -0.00000 0.00000 -0.00002 -0.00002 1.84479 D64 -1.29076 -0.00000 0.00000 -0.00002 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-3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07014 0.00000 0.00000 -0.00001 -0.00001 -3.07015 D90 0.07116 -0.00000 0.00000 -0.00001 -0.00001 0.07114 D91 0.07344 -0.00000 0.00000 -0.00001 -0.00001 0.07343 D92 -3.06845 -0.00000 0.00000 -0.00001 -0.00001 -3.06847 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.182754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746745 -1.564349 2.599761 2 9 0 -3.557558 -0.955313 1.729925 3 9 0 -6.923233 -0.957207 -1.512724 4 8 0 -0.782800 0.323105 -1.210231 5 7 0 -2.190564 1.985941 0.815602 6 7 0 1.565213 -1.041308 0.233676 7 7 0 -1.982728 2.729272 -0.292242 8 7 0 -3.806411 3.454601 0.811061 9 7 0 8.667098 0.760870 -1.745573 10 6 0 -1.503991 -0.181533 -0.113299 11 6 0 -0.863005 -1.542937 0.272759 12 6 0 -1.380982 0.814017 1.059735 13 6 0 -2.968600 -0.394068 -0.487072 14 6 0 -0.774510 -2.470671 -0.935631 15 6 0 0.493460 -1.360909 0.887034 16 6 0 -3.929610 -0.773163 0.442974 17 6 0 -3.407200 -0.213264 -1.795955 18 6 0 2.658379 -0.932546 1.061924 19 6 0 -5.260543 -0.969112 0.133813 20 6 0 -4.733935 -0.399382 -2.159478 21 6 0 -3.286377 2.421589 1.449602 22 6 0 2.399056 -1.179700 2.382783 23 6 0 -5.637126 -0.774514 -1.182912 24 6 0 3.955791 -0.572923 0.480535 25 6 0 -2.976790 3.597028 -0.247075 26 6 0 5.120972 -0.528591 1.253760 27 6 0 4.037073 -0.265608 -0.881587 28 6 0 6.333048 -0.185219 0.687647 29 6 0 5.244450 0.078385 -1.459401 30 6 0 6.401144 0.120758 -0.675792 31 6 0 7.651171 0.474062 -1.265751 32 1 0 -1.516316 -1.984641 1.025813 33 1 0 -0.338664 1.115825 1.145277 34 1 0 -1.705277 0.377024 1.998958 35 1 0 -0.101528 -2.047642 -1.677045 36 1 0 -1.756190 -2.607067 -1.386113 37 1 0 -0.393813 -3.444335 -0.632694 38 1 0 -1.026848 1.259212 -1.300676 39 1 0 -2.679453 0.074663 -2.539639 40 1 0 -5.971753 -1.258850 0.891590 41 1 0 -5.066894 -0.258248 -3.176699 42 1 0 -3.653811 1.967930 2.354788 43 1 0 3.073770 -1.158429 3.221050 44 1 0 -3.098800 4.356366 -1.001117 45 1 0 5.086012 -0.768581 2.306820 46 1 0 3.137351 -0.299968 -1.477264 47 1 0 7.227837 -0.154635 1.292041 48 1 0 5.298337 0.314880 -2.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433347 0.000000 3 F 8.724089 4.673601 0.000000 4 O 4.518632 4.240065 6.279779 0.000000 5 N 4.941211 3.369811 6.039981 2.975034 0.000000 6 N 2.557699 5.337503 8.666643 3.075655 4.858883 7 N 5.852255 4.488364 6.283971 2.841158 1.350206 8 N 7.008605 4.511494 5.880358 4.799388 2.183562 9 N 9.328481 12.824452 15.686441 9.475167 11.222711 10 C 3.786646 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119175 6.344872 2.384911 3.809209 12 C 3.543378 2.883949 6.361708 2.398242 1.445141 13 C 4.970099 2.361554 4.124101 2.411435 2.822541 14 C 3.954065 4.140876 6.358491 2.807251 4.993337 15 C 1.743266 4.157610 7.805713 2.977124 4.290745 16 C 5.210183 1.351978 3.580559 3.719853 3.282649 17 C 6.197017 3.606254 3.605018 2.741941 3.624491 18 C 2.533469 6.251769 9.921528 4.310575 5.664847 19 C 6.520945 2.334078 2.340035 4.850408 4.315315 20 C 7.351555 4.101264 2.349997 4.127290 4.583623 21 C 5.785900 3.399350 5.780861 4.212630 1.338862 22 C 1.710311 5.996484 10.105917 5.029153 5.791542 23 C 7.462324 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626114 11.066794 5.110362 6.666164 25 C 6.972016 4.996961 6.157705 4.057073 2.083995 26 C 4.692374 8.702051 12.365274 6.453771 7.744250 27 C 4.963141 8.060651 11.000225 4.866802 6.836182 28 C 6.063411 9.975143 13.459814 7.382115 8.796720 29 C 6.277318 9.418899 12.211789 6.037360 8.005863 30 C 6.748412 10.301512 13.394084 7.206637 8.917434 31 C 8.171193 11.689858 14.646596 8.435504 10.172392 32 H 2.788441 2.392062 6.060903 3.296002 4.032904 33 H 3.236815 3.872041 7.397228 2.524695 2.072516 34 H 3.184699 2.297486 6.429552 3.339576 2.055346 35 H 4.386823 4.974411 6.910261 2.510475 5.181424 36 H 4.820699 3.960165 5.425532 3.092625 5.111942 37 H 3.909475 4.667599 7.042271 3.831248 5.900320 38 H 5.131427 4.526936 6.302763 0.971616 2.522103 39 H 6.390511 4.478961 4.486533 2.329451 3.892253 40 H 6.938977 2.573573 2.603272 5.817686 4.983155 41 H 8.298903 5.180632 2.589083 4.749571 5.408154 42 H 5.648177 2.990831 5.848350 4.863900 2.123796 43 H 2.442502 6.799942 11.062964 6.058409 6.586839 44 H 7.925239 5.990240 6.566741 4.655619 3.121583 45 H 4.421346 8.664813 12.603431 6.928520 7.922101 46 H 4.892422 7.452338 10.082092 3.978330 6.234525 47 H 6.760323 10.823935 14.448654 8.405944 9.670333 48 H 7.097915 9.901297 12.328174 6.218951 8.363624 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028579 2.251488 0.000000 9 N 7.589601 10.927286 13.014645 0.000000 10 C 3.206185 2.955334 4.401937 10.344249 0.000000 11 C 2.479798 4.452502 5.824843 10.010197 1.553488 12 C 3.578361 2.420361 3.594055 10.432473 1.543457 13 C 4.636147 3.281029 4.147207 11.760407 1.526419 14 C 2.980714 5.377095 6.881294 10.012134 2.539395 15 C 1.295252 4.924610 6.456300 8.845390 2.526145 16 C 5.505342 4.074057 4.245546 12.877113 2.557947 17 C 5.434147 3.598443 4.517647 12.113635 2.540579 18 C 1.375804 6.064863 7.816873 6.845027 4.389818 19 C 6.826868 4.960205 4.705572 14.159947 3.846170 20 C 6.768937 4.565543 4.953542 13.457532 3.829731 21 C 6.083425 2.197314 1.321092 12.484098 3.520767 22 C 2.309352 6.452586 7.902840 7.752256 4.739255 23 C 7.345175 5.140470 5.021241 14.397389 4.310279 24 C 2.448507 6.838691 8.751114 5.378752 5.505911 25 C 6.509614 1.320303 1.352112 12.077641 4.057654 26 C 3.734551 7.966577 9.785702 4.820137 6.773436 27 C 2.820570 6.749418 8.844504 4.820504 5.594705 28 C 4.865309 8.866035 10.773679 3.501918 7.877862 29 C 4.202024 7.785985 9.923302 3.501742 6.886291 30 C 5.056062 8.788673 10.840638 2.586256 7.930886 31 C 6.448528 9.942118 12.019690 1.159566 9.250673 32 H 3.318611 4.916888 5.905591 10.905059 2.132821 33 H 3.018110 2.715257 4.196051 9.465028 2.150614 34 H 3.977938 3.295398 3.911182 11.034265 2.194112 35 H 2.727927 5.317471 7.084597 9.207672 2.809727 36 H 4.013357 5.452008 6.765708 10.959796 2.750795 37 H 3.219149 6.383885 7.831065 10.050988 3.485419 38 H 3.790173 2.022801 4.123729 9.716937 1.926986 39 H 5.191710 3.547275 4.890931 11.394983 2.708223 40 H 7.568754 5.763583 5.187660 15.010991 4.704393 41 H 7.498578 5.172760 5.592522 13.845911 4.699423 42 H 6.386928 3.221634 2.148621 13.041271 3.915785 43 H 3.348711 7.281869 8.626992 7.722459 5.747008 44 H 7.239656 2.096558 2.144267 12.325509 4.891234 45 H 4.094916 8.304047 9.957297 5.620078 7.044839 46 H 2.438959 6.065953 8.218823 5.636973 4.839059 47 H 5.828519 9.780664 11.619490 3.483779 8.844237 48 H 4.828578 7.985694 10.188140 3.483552 7.229987 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054098 0.000000 15 C 1.500155 2.876397 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838846 4.483992 17 C 3.538437 3.649087 1.392206 3.573109 4.871414 18 C 3.659987 4.400787 5.861078 4.259199 2.213810 19 C 4.436995 4.368967 2.443190 4.850039 5.816304 20 C 4.712493 4.803953 2.431744 4.633043 6.126290 21 C 4.793241 2.523255 3.432143 5.994415 5.376890 22 C 3.901946 4.473707 6.137183 4.769695 2.429279 23 C 5.049920 5.066326 2.783876 5.155884 6.497124 24 C 4.919847 5.544387 6.993958 5.289870 3.574059 25 C 5.581895 3.464031 3.998313 6.491619 6.157108 26 C 6.148108 6.641961 8.275854 6.581930 4.716048 27 C 5.193731 5.855736 7.017948 5.293066 4.109124 28 C 7.334760 7.787373 9.377859 7.640399 5.960100 29 C 6.552104 7.126258 8.283889 6.557431 5.490831 30 C 7.512356 8.003384 9.385775 7.633678 6.287965 31 C 8.884058 9.332912 10.683610 8.931547 7.696391 32 H 1.090417 2.802133 2.632085 2.152617 2.108910 33 H 2.846970 1.088500 3.443966 4.169304 2.625516 34 H 2.715775 1.085481 2.893252 4.193745 3.015167 35 H 2.153209 4.161257 3.517164 1.086993 2.720315 36 H 2.163795 4.222176 2.678727 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727177 38 H 3.217853 2.427994 2.676879 3.756189 3.736636 39 H 3.718292 3.897199 2.125170 3.560952 4.885727 40 H 5.153928 5.039864 3.415770 5.640796 6.466020 41 H 5.587653 5.716911 3.413998 5.323698 6.974763 42 H 4.944657 2.859096 3.758286 6.230442 5.516823 43 H 4.933403 5.329788 7.130543 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212146 7.011183 45 H 6.334654 6.773614 8.533632 6.910595 4.843365 46 H 4.539868 5.300251 6.186435 4.506437 3.702116 47 H 8.272124 8.666257 10.353255 8.623462 6.853536 48 H 7.012095 7.590849 8.540837 6.864711 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618920 6.743597 0.000000 19 C 1.380347 2.780321 7.973208 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410790 4.182187 6.836713 4.138295 4.804035 22 C 6.631753 7.218619 1.368577 7.985716 8.492384 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888033 7.715271 1.466499 9.231359 9.083563 25 C 4.525771 4.135530 7.347493 5.119594 4.766144 26 C 9.090117 9.062556 2.502867 10.451037 10.430056 27 C 8.091978 7.500401 2.474437 9.379318 8.864619 28 C 10.282397 10.051941 3.768524 11.633253 11.429352 29 C 9.407844 8.663105 3.750576 10.676631 10.014316 30 C 10.429536 9.877751 4.258802 11.740452 11.245526 31 C 11.772417 11.092390 5.685471 13.067283 12.447992 32 H 2.762493 3.830874 4.305379 3.980728 4.797103 33 H 4.117815 4.453453 3.631121 5.440121 5.704004 34 H 2.948164 4.200755 4.651291 4.234473 5.202706 35 H 4.557739 3.782400 4.045056 5.572958 4.940516 36 H 3.381200 2.936682 5.318395 4.156147 3.786678 37 H 4.560053 4.568753 4.300778 5.513558 5.517197 38 H 3.949289 2.842457 4.895568 4.994733 4.151019 39 H 3.343304 1.079622 6.517528 3.859901 2.142461 40 H 2.146508 3.859155 8.637979 1.078886 3.402924 41 H 3.828914 2.159412 8.837446 3.391506 1.079593 42 H 3.353311 4.695434 7.065975 4.017529 5.210512 43 H 7.544102 8.250252 2.210294 8.889749 9.512438 44 H 5.393303 4.648484 8.085409 5.858491 5.160679 45 H 9.206269 9.448587 2.733140 10.574184 10.794234 46 H 7.338472 6.552880 2.660271 8.577176 7.901420 47 H 11.206789 11.074438 4.640909 12.568392 12.452183 48 H 9.750475 8.750902 4.615153 10.960832 10.063848 21 22 23 24 25 21 C 0.000000 22 C 6.794429 0.000000 23 C 4.761431 8.801056 0.000000 24 C 7.896531 2.531827 9.738160 0.000000 25 C 2.087154 7.657219 5.202265 8.122721 0.000000 26 C 8.912095 3.017857 11.033337 1.399102 9.211242 27 C 8.141768 3.764940 9.692260 1.398724 8.032237 28 C 9.995468 4.397587 12.129771 2.417553 10.092185 29 C 9.312782 4.943826 10.918451 2.418304 9.024376 30 C 10.181316 5.202190 12.082162 2.792497 10.010690 31 C 11.436606 6.605410 13.347084 4.219186 11.124036 32 H 4.767344 4.221307 4.829488 5.677520 5.908321 33 H 3.238309 3.781001 6.088312 4.662199 3.880041 34 H 2.642331 4.406389 5.187463 5.937651 4.126722 35 H 6.316107 4.846488 5.701567 4.826156 6.494170 36 H 5.972448 5.788611 4.296651 6.344198 6.424801 37 H 6.863814 4.692738 5.909570 5.329479 7.510078 38 H 3.744412 5.590437 5.040295 5.599655 3.221449 39 H 4.668025 7.182960 3.362981 7.318967 4.213230 40 H 4.590016 8.502963 2.156413 9.959699 5.817724 41 H 5.635106 9.354000 2.137026 9.740802 5.273935 42 H 1.077115 6.822431 4.895903 8.238617 3.143566 43 H 7.510395 1.076282 9.768418 2.937891 8.441062 44 H 3.128030 8.504424 5.727310 8.732723 1.077061 45 H 9.000495 2.719287 11.276700 2.156617 9.517862 46 H 7.565561 4.027278 8.792229 2.139469 7.354092 47 H 10.826378 5.055452 13.115522 3.397027 10.980813 48 H 9.686652 5.882196 11.069692 3.398080 9.185908 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118282 8.060074 7.492684 8.367457 33 H 5.702938 5.016334 6.812774 6.247543 7.052054 34 H 6.926264 6.456400 8.163965 7.768406 8.540142 35 H 6.178320 4.575632 7.103813 5.757329 6.927425 36 H 7.654041 6.268881 8.694918 7.498399 8.630625 37 H 6.517141 5.458847 7.590507 6.699479 7.673539 38 H 6.893263 5.305093 7.759374 6.383473 7.540665 39 H 8.694850 6.926517 9.576434 7.997197 9.270021 40 H 11.122634 10.213094 12.353235 11.537702 12.547852 41 H 11.112815 9.388812 12.037325 10.458788 11.743683 42 H 9.189216 8.637853 10.351462 9.863948 10.662954 43 H 2.908257 4.307751 4.241245 5.305486 5.281394 44 H 9.824048 8.502800 10.603664 9.387277 10.406496 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764185 0.000000 33 H 8.370328 3.318738 0.000000 34 H 9.910140 2.561284 1.772633 0.000000 35 H 8.162873 3.051399 4.246088 4.686578 0.000000 36 H 9.899812 2.502467 4.719877 4.512881 1.770736 37 H 8.970862 2.478178 4.894822 4.821650 1.768291 38 H 8.713535 4.021779 2.544965 3.482256 3.454439 39 H 10.416530 4.278559 4.487974 4.651806 3.448760 40 H 13.901121 4.516161 6.118426 4.701613 6.455976 41 H 12.881660 5.766120 6.551619 6.204148 5.486871 42 H 11.964220 4.685923 3.630316 2.540548 6.708145 43 H 6.614304 5.154666 4.596278 5.166277 5.904621 44 H 11.432594 6.842593 4.767228 5.174700 7.102946 45 H 4.570281 6.834509 5.858949 6.894114 6.664664 46 H 4.584586 5.546182 4.578742 5.999457 3.685731 47 H 2.667728 8.937561 7.673822 8.976799 8.131330 48 H 2.667347 8.015277 6.767146 8.330955 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935397 4.792733 0.000000 39 H 3.061815 4.609115 2.381026 0.000000 40 H 4.977609 6.181683 5.966469 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206924 6.988938 4.556933 5.337532 4.233901 43 H 6.830301 5.665761 6.565521 8.234417 9.341197 44 H 7.102129 8.264602 3.738327 4.569013 6.585351 45 H 7.989588 6.769704 7.381940 9.192479 11.158737 46 H 5.410892 4.803068 4.450032 5.924879 9.460798 47 H 9.690184 8.521519 8.767039 10.624911 13.251748 48 H 7.718300 7.075644 6.509030 7.981453 11.877592 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392879 7.468927 0.000000 44 H 5.468201 4.156292 9.291947 0.000000 45 H 11.550365 9.158346 2.244308 10.207776 0.000000 46 H 8.378511 8.120829 4.776521 7.797291 4.282076 47 H 13.082078 11.137548 4.688811 11.499875 2.448289 48 H 10.402311 10.322833 6.323704 9.440806 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006761868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608600323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2790 2597. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003333 -0.000002099 2 9 0.000000382 -0.000003311 -0.000000835 3 9 0.000000160 0.000000010 -0.000000488 4 8 -0.000000191 0.000001355 0.000000652 5 7 -0.000000450 -0.000001794 0.000002869 6 7 0.000000372 0.000000157 -0.000001419 7 7 -0.000000882 -0.000000298 0.000003873 8 7 -0.000000993 -0.000002252 0.000004881 9 7 -0.000000417 0.000004819 0.000000355 10 6 0.000000101 -0.000000329 -0.000000027 11 6 0.000000386 -0.000000510 -0.000001840 12 6 -0.000000203 -0.000001735 0.000001368 13 6 -0.000000001 -0.000000199 -0.000000161 14 6 0.000000622 0.000000948 -0.000003105 15 6 0.000000460 -0.000001032 -0.000001643 16 6 0.000000176 -0.000001771 -0.000000471 17 6 -0.000000129 0.000001385 0.000000151 18 6 0.000000216 -0.000000698 -0.000001407 19 6 0.000000355 -0.000001686 -0.000000634 20 6 -0.000000119 0.000001488 0.000000046 21 6 -0.000000526 -0.000002770 0.000003821 22 6 0.000000571 -0.000002460 -0.000001607 23 6 0.000000006 -0.000000032 -0.000000534 24 6 0.000000235 0.000000507 -0.000000987 25 6 -0.000001108 -0.000000398 0.000005393 26 6 0.000000234 -0.000000213 -0.000001020 27 6 -0.000000049 0.000002348 -0.000000624 28 6 0.000000082 0.000000898 -0.000000640 29 6 -0.000000234 0.000003436 -0.000000225 30 6 -0.000000111 0.000002743 -0.000000294 31 6 -0.000000232 0.000003907 0.000000099 32 1 0.000000618 -0.000001800 -0.000002366 33 1 -0.000000264 -0.000001621 0.000001657 34 1 0.000000047 -0.000003192 0.000000766 35 1 0.000000426 0.000002218 -0.000002593 36 1 0.000000611 0.000001343 -0.000003177 37 1 0.000000905 0.000000732 -0.000004422 38 1 -0.000000524 0.000001418 0.000001913 39 1 -0.000000283 0.000002588 0.000000487 40 1 0.000000392 -0.000002913 -0.000001014 41 1 -0.000000237 0.000002760 0.000000242 42 1 -0.000000388 -0.000004215 0.000003088 43 1 0.000000616 -0.000003399 -0.000001696 44 1 -0.000001361 0.000000405 0.000006206 45 1 0.000000388 -0.000001605 -0.000001345 46 1 -0.000000076 0.000002860 -0.000000534 47 1 0.000000141 0.000000365 -0.000000726 48 1 -0.000000340 0.000004878 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 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 0.000000104 RMS 0.000000031 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -5.23D-11 DEPred=-7.18D-12 R= 7.28D+00 Trust test= 7.28D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00091 0.00237 0.00326 0.00364 0.00635 Eigenvalues --- 0.00833 0.00994 0.01300 0.01481 0.01609 Eigenvalues --- 0.01739 0.01873 0.01988 0.02124 0.02134 Eigenvalues --- 0.02181 0.02190 0.02209 0.02232 0.02237 Eigenvalues --- 0.02247 0.02255 0.02261 0.02285 0.02286 Eigenvalues --- 0.02307 0.02317 0.02321 0.02335 0.02518 Eigenvalues --- 0.02547 0.02775 0.02859 0.03316 0.04063 Eigenvalues --- 0.04928 0.05103 0.05254 0.05456 0.05645 Eigenvalues --- 0.05681 0.05746 0.06032 0.06520 0.06650 Eigenvalues --- 0.07539 0.08278 0.08658 0.09423 0.12475 Eigenvalues --- 0.14784 0.15193 0.15520 0.15916 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16022 Eigenvalues --- 0.16029 0.16072 0.16104 0.16557 0.17380 Eigenvalues --- 0.18137 0.19953 0.20846 0.21919 0.22151 Eigenvalues --- 0.22573 0.22895 0.23028 0.23965 0.24048 Eigenvalues --- 0.24280 0.24588 0.24764 0.24992 0.25072 Eigenvalues --- 0.25222 0.25892 0.27040 0.27157 0.27954 Eigenvalues --- 0.28744 0.29472 0.30090 0.30763 0.32384 Eigenvalues --- 0.33382 0.33526 0.34381 0.34689 0.34979 Eigenvalues --- 0.35025 0.35057 0.35418 0.35520 0.35807 Eigenvalues --- 0.35936 0.35952 0.35986 0.36022 0.36071 Eigenvalues --- 0.36156 0.36357 0.36509 0.36598 0.36858 Eigenvalues --- 0.37742 0.41447 0.42424 0.42865 0.43098 Eigenvalues --- 0.43788 0.44973 0.45648 0.46351 0.47016 Eigenvalues --- 0.47277 0.47547 0.47967 0.48231 0.48416 Eigenvalues --- 0.48752 0.49669 0.50319 0.52029 0.52737 Eigenvalues --- 0.53552 0.53841 0.56145 0.57069 0.61764 Eigenvalues --- 0.65712 0.66348 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.04079959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.13577925D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 -0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00001 0.00001 -1.01142 D11 1.06434 0.00000 0.00000 0.00001 0.00001 1.06435 D12 3.13148 0.00000 0.00000 0.00001 0.00001 3.13148 D13 1.97098 0.00000 0.00000 0.00001 0.00001 1.97099 D14 -2.23644 0.00000 0.00000 0.00001 0.00001 -2.23643 D15 -0.16930 0.00000 0.00000 0.00001 0.00001 -0.16929 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02083 D17 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D18 -3.01608 0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 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-3.04003 0.00000 0.00000 0.00001 0.00001 -3.04002 D49 0.10125 0.00000 0.00000 0.00001 0.00001 0.10125 D50 1.18376 0.00000 0.00000 0.00001 0.00001 1.18376 D51 -1.95816 0.00000 0.00000 0.00001 0.00001 -1.95815 D52 -0.93773 0.00000 0.00000 0.00001 0.00001 -0.93772 D53 2.20354 0.00000 0.00000 0.00001 0.00001 2.20355 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04234 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04738 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02363 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84479 0.00000 0.00000 0.00002 0.00002 1.84481 D64 -1.29078 0.00000 0.00000 0.00002 0.00002 -1.29076 D65 -2.27494 0.00000 0.00000 0.00002 0.00002 -2.27492 D66 0.87267 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07015 -0.00000 0.00000 -0.00000 -0.00000 -3.07015 D90 0.07114 -0.00000 0.00000 -0.00000 -0.00000 0.07114 D91 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D92 -3.06847 0.00000 0.00000 0.00000 0.00000 -3.06847 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.062995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564395 2.599751 2 9 0 -3.557550 -0.955284 1.729934 3 9 0 -6.923246 -0.957190 -1.512693 4 8 0 -0.782802 0.323080 -1.210253 5 7 0 -2.190538 1.985940 0.815584 6 7 0 1.565206 -1.041315 0.233673 7 7 0 -1.982712 2.729260 -0.292270 8 7 0 -3.806370 3.454617 0.811056 9 7 0 8.667081 0.760931 -1.745547 10 6 0 -1.503989 -0.181545 -0.113312 11 6 0 -0.863010 -1.542950 0.272751 12 6 0 -1.380962 0.814011 1.059716 13 6 0 -2.968602 -0.394071 -0.487072 14 6 0 -0.774519 -2.470690 -0.935635 15 6 0 0.493455 -1.360929 0.887027 16 6 0 -3.929609 -0.773146 0.442984 17 6 0 -3.407209 -0.213281 -1.795955 18 6 0 2.658372 -0.932562 1.061922 19 6 0 -5.260546 -0.969088 0.133834 20 6 0 -4.733947 -0.399392 -2.159467 21 6 0 -3.286336 2.421605 1.449598 22 6 0 2.399051 -1.179738 2.382778 23 6 0 -5.637136 -0.774503 -1.182892 24 6 0 3.955783 -0.572924 0.480540 25 6 0 -2.976763 3.597027 -0.247093 26 6 0 5.120963 -0.528598 1.253766 27 6 0 4.037062 -0.265587 -0.881578 28 6 0 6.333037 -0.185210 0.687658 29 6 0 5.244438 0.078422 -1.459386 30 6 0 6.401132 0.120789 -0.675776 31 6 0 7.651156 0.474110 -1.265730 32 1 0 -1.516325 -1.984648 1.025806 33 1 0 -0.338641 1.115812 1.145245 34 1 0 -1.705251 0.377026 1.998943 35 1 0 -0.101530 -2.047669 -1.677048 36 1 0 -1.756199 -2.607078 -1.386122 37 1 0 -0.393833 -3.444357 -0.632694 38 1 0 -1.026847 1.259188 -1.300704 39 1 0 -2.679463 0.074630 -2.539647 40 1 0 -5.971754 -1.258809 0.891619 41 1 0 -5.066911 -0.258270 -3.176689 42 1 0 -3.653759 1.967957 2.354794 43 1 0 3.073765 -1.158477 3.221045 44 1 0 -3.098778 4.356361 -1.001139 45 1 0 5.086004 -0.768604 2.306822 46 1 0 3.137341 -0.299943 -1.477255 47 1 0 7.227826 -0.154630 1.292052 48 1 0 5.298324 0.314934 -2.512158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518650 4.240064 6.279779 0.000000 5 N 4.941228 3.369800 6.039984 2.975036 0.000000 6 N 2.557699 5.337493 8.666643 3.075653 4.858858 7 N 5.852279 4.488350 6.283965 2.841158 1.350206 8 N 7.008618 4.511482 5.880371 4.799393 2.183562 9 N 9.328480 12.824429 15.686442 9.475154 11.222653 10 C 3.786657 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119180 6.344870 2.384912 3.809208 12 C 3.543394 2.883944 6.361710 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822543 14 C 3.954056 4.140891 6.358500 2.807247 4.993338 15 C 1.743265 4.157605 7.805710 2.977130 4.290740 16 C 5.210180 1.351978 3.580559 3.719853 3.282645 17 C 6.197019 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251756 9.921525 4.310580 5.664827 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583631 21 C 5.785910 3.399341 5.780877 4.212635 1.338862 22 C 1.710312 5.996472 10.105911 5.029167 5.791540 23 C 7.462318 3.583562 1.340232 4.976947 4.846957 24 C 3.971400 7.626097 11.066793 5.110361 6.666130 25 C 6.972036 4.996947 6.157708 4.057077 2.083995 26 C 4.692373 8.702033 12.365272 6.453772 7.744220 27 C 4.963141 8.060634 11.000226 4.866790 6.836134 28 C 6.063411 9.975123 13.459812 7.382113 8.796681 29 C 6.277317 9.418880 12.211792 6.037345 8.005809 30 C 6.748412 10.301491 13.394085 7.206628 8.917384 31 C 8.171193 11.689836 14.646598 8.435493 10.172337 32 H 2.788438 2.392068 6.060894 3.296001 4.032905 33 H 3.236842 3.872038 7.397229 2.524693 2.072516 34 H 3.184705 2.297483 6.429556 3.339575 2.055346 35 H 4.386813 4.974425 6.910280 2.510474 5.181425 36 H 4.820692 3.960189 5.425544 3.092614 5.111944 37 H 3.909458 4.667612 7.042275 3.831247 5.900320 38 H 5.131450 4.526931 6.302760 0.971616 2.522106 39 H 6.390516 4.478960 4.486533 2.329451 3.892265 40 H 6.938968 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408165 42 H 5.648178 2.990826 5.848374 4.863905 2.123795 43 H 2.442502 6.799929 11.062957 6.058426 6.586841 44 H 7.925262 5.990225 6.566739 4.655623 3.121582 45 H 4.421346 8.664796 12.603426 6.928526 7.922081 46 H 4.892421 7.452322 10.082095 3.978312 6.234473 47 H 6.760323 10.823914 14.448652 8.405944 9.670296 48 H 7.097915 9.901278 12.328179 6.218931 8.363562 6 7 8 9 10 6 N 0.000000 7 N 5.203996 0.000000 8 N 7.028556 2.251488 0.000000 9 N 7.589600 10.927234 13.014574 0.000000 10 C 3.206176 2.955332 4.401941 10.344231 0.000000 11 C 2.479799 4.452501 5.824845 10.010197 1.553487 12 C 3.578336 2.420361 3.594055 10.432425 1.543457 13 C 4.636142 3.281024 4.147215 11.760396 1.526419 14 C 2.980723 5.377093 6.881301 10.012150 2.539395 15 C 1.295252 4.924611 6.456295 8.845389 2.526145 16 C 5.505336 4.074047 4.245544 12.877099 2.557947 17 C 5.434146 3.598445 4.517667 12.113634 2.540579 18 C 1.375804 6.064853 7.816851 6.845027 4.389812 19 C 6.826864 4.960195 4.705573 14.159937 3.846170 20 C 6.768938 4.565543 4.953564 13.457535 3.829731 21 C 6.083399 2.197314 1.321092 12.484028 3.520771 22 C 2.309352 6.452596 7.902834 7.752256 4.739258 23 C 7.345174 5.140465 5.021254 14.397388 4.310279 24 C 2.448507 6.838668 8.751076 5.378752 5.505901 25 C 6.509596 1.320303 1.352112 12.077580 4.057655 26 C 3.734551 7.966559 9.785665 4.820137 6.773428 27 C 2.820569 6.749376 8.844453 4.820504 5.594689 28 C 4.865309 8.866007 10.773632 3.501919 7.877851 29 C 4.202024 7.785936 9.923241 3.501742 6.886273 30 C 5.056062 8.788631 10.840579 2.586256 7.930870 31 C 6.448528 9.942070 12.019624 1.159566 9.250656 32 H 3.318612 4.916886 5.905592 10.905062 2.132820 33 H 3.018078 2.715260 4.196050 9.464970 2.150613 34 H 3.977909 3.295398 3.911182 11.034214 2.194112 35 H 2.727932 5.317471 7.084606 9.207686 2.809730 36 H 4.013363 5.452001 6.765717 10.959810 2.750794 37 H 3.219167 6.383883 7.831070 10.051023 3.485419 38 H 3.790167 2.022802 4.123734 9.716913 1.926986 39 H 5.191711 3.547284 4.890955 11.394985 2.708223 40 H 7.568750 5.763571 5.187655 15.010979 4.704393 41 H 7.498580 5.172764 5.592549 13.845919 4.699424 42 H 6.386898 3.221634 2.148621 13.041197 3.915790 43 H 3.348711 7.281884 8.626988 7.722458 5.747013 44 H 7.239642 2.096558 2.144267 12.325449 4.891234 45 H 4.094916 8.304040 9.957270 5.620079 7.044835 46 H 2.438958 6.065905 8.218771 5.636973 4.839039 47 H 5.828519 9.780640 11.619444 3.483780 8.844227 48 H 4.828578 7.985634 10.188071 3.483552 7.229966 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838859 4.483989 17 C 3.538433 3.649091 1.392206 3.573108 4.871413 18 C 3.659987 4.400766 5.861074 4.259204 2.213810 19 C 4.436996 4.368967 2.443190 4.850052 5.816301 20 C 4.712490 4.803957 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432153 5.994423 5.376882 22 C 3.901946 4.473703 6.137182 4.769693 2.429279 23 C 5.049919 5.066329 2.783876 5.155892 6.497122 24 C 4.919847 5.544355 6.993952 5.289879 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148108 6.641933 8.275848 6.581938 4.716047 27 C 5.193731 5.855693 7.017939 5.293082 4.109124 28 C 7.334760 7.787339 9.377852 7.640410 5.960100 29 C 6.552104 7.126211 8.283879 6.557448 5.490831 30 C 7.512356 8.003341 9.385766 7.633692 6.287964 31 C 8.884058 9.332866 10.683600 8.931563 7.696391 32 H 1.090417 2.802136 2.632079 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169298 2.625511 34 H 2.715772 1.085481 2.893254 4.193745 3.015154 35 H 2.153209 4.161254 3.517176 1.086993 2.720313 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687469 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736643 39 H 3.718286 3.897205 2.125170 3.560944 4.885728 40 H 5.153930 5.039863 3.415770 5.640812 6.466017 41 H 5.587649 5.716917 3.413998 5.323697 6.974763 42 H 4.944659 2.859095 3.758300 6.230452 5.516811 43 H 4.933402 5.329788 7.130543 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334653 6.773595 8.533627 6.910598 4.843364 46 H 4.539867 5.300205 6.186425 4.506456 3.702116 47 H 8.272124 8.666226 10.353248 8.623471 6.853536 48 H 7.012096 7.590798 8.540826 6.864732 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618912 6.743597 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182206 6.836686 4.138301 4.804056 22 C 6.631746 7.218622 1.368577 7.985708 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888023 7.715272 1.466499 9.231352 9.083565 25 C 4.525764 4.135542 7.347480 5.119587 4.766156 26 C 9.090106 9.062557 2.502867 10.451028 10.430058 27 C 8.091967 7.500400 2.474437 9.379312 8.864621 28 C 10.282385 10.051941 3.768524 11.633243 11.429354 29 C 9.407833 8.663103 3.750576 10.676624 10.014319 30 C 10.429523 9.877750 4.258802 11.740444 11.245529 31 C 11.772404 11.092389 5.685471 13.067274 12.447994 32 H 2.762491 3.830864 4.305379 3.980724 4.797092 33 H 4.117814 4.453455 3.631097 5.440120 5.704007 34 H 2.948165 4.200759 4.651262 4.234475 5.202711 35 H 4.557755 3.782410 4.045057 5.572977 4.940529 36 H 3.381219 2.936675 5.318398 4.156167 3.786677 37 H 4.560061 4.568748 4.300790 5.513566 5.517194 38 H 3.949286 2.842457 4.895571 4.994728 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353320 4.695456 7.065941 4.017544 5.210538 43 H 7.544094 8.250255 2.210294 8.889739 9.512439 44 H 5.393294 4.648493 8.085401 5.858482 5.160687 45 H 9.206259 9.448589 2.733140 10.574174 10.794235 46 H 7.338462 6.552878 2.660271 8.577171 7.901422 47 H 11.206776 11.074439 4.640910 12.568382 12.452185 48 H 9.750463 8.750900 4.615153 10.960826 10.063852 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761446 8.801051 0.000000 24 C 7.896490 2.531827 9.738158 0.000000 25 C 2.087154 7.657224 5.202267 8.122693 0.000000 26 C 8.912054 3.017856 11.033334 1.399102 9.211217 27 C 8.141716 3.764940 9.692260 1.398724 8.032192 28 C 9.995417 4.397586 12.129768 2.417553 10.092149 29 C 9.312721 4.943826 10.918451 2.418304 9.024322 30 C 10.181257 5.202190 12.082160 2.792497 10.010640 31 C 11.436541 6.605410 13.347082 4.219185 11.123979 32 H 4.767347 4.221306 4.829480 5.677521 5.908320 33 H 3.238307 3.781004 6.088314 4.662160 3.880042 34 H 2.642331 4.406374 5.187467 5.937614 4.126722 35 H 6.316115 4.846483 5.701585 4.826162 6.494177 36 H 5.972459 5.788609 4.296662 6.344205 6.424802 37 H 6.863819 4.692735 5.909573 5.329500 7.510080 38 H 3.744417 5.590454 5.040292 5.599649 3.221453 39 H 4.668047 7.182967 3.362981 7.318972 4.213250 40 H 4.590017 8.502951 2.156412 9.959689 5.817713 41 H 5.635132 9.354002 2.137026 9.740807 5.273952 42 H 1.077115 6.822409 4.895926 8.238570 3.143566 43 H 7.510385 1.076282 9.768412 2.937890 8.441072 44 H 3.128030 8.504434 5.727308 8.732700 1.077061 45 H 9.000463 2.719287 11.276696 2.156617 9.517849 46 H 7.565508 4.027278 8.792229 2.139469 7.354043 47 H 10.826329 5.055452 13.115519 3.397027 10.980781 48 H 9.686586 5.882196 11.069693 3.398080 9.185843 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118284 8.060075 7.492686 8.367459 33 H 5.702905 5.016279 6.812733 6.247483 7.052001 34 H 6.926228 6.456355 8.163924 7.768357 8.540095 35 H 6.178323 4.575646 7.103819 5.757344 6.927436 36 H 7.654047 6.268893 8.694926 7.498412 8.630637 37 H 6.517158 5.458878 7.590530 6.699514 7.673569 38 H 6.893262 5.305072 7.759367 6.383448 7.540647 39 H 8.694855 6.926519 9.576439 7.997199 9.270025 40 H 11.122622 10.213086 12.353223 11.537693 12.547842 41 H 11.112820 9.388819 12.037331 10.458796 11.743690 42 H 9.189167 8.637798 10.351404 9.863884 10.662890 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824029 8.502759 10.603633 9.387225 10.406450 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370271 3.318743 0.000000 34 H 9.910090 2.561287 1.772633 0.000000 35 H 8.162885 3.051399 4.246077 4.686574 0.000000 36 H 9.899825 2.502469 4.719873 4.512885 1.770736 37 H 8.970896 2.478177 4.894819 4.821649 1.768291 38 H 8.713514 4.021779 2.544966 3.482257 3.454439 39 H 10.416533 4.278548 4.487978 4.651810 3.448763 40 H 13.901110 4.516159 6.118425 4.701614 6.455996 41 H 12.881669 5.766108 6.551623 6.204154 5.486882 42 H 11.964150 4.685927 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596286 5.166265 5.904615 44 H 11.432540 6.842591 4.767230 5.174700 7.102952 45 H 4.570281 6.834509 5.858930 6.894085 6.664664 46 H 4.584586 5.546183 4.578681 5.999411 3.685749 47 H 2.667728 8.937563 7.673786 8.976760 8.131335 48 H 2.667347 8.015279 6.767080 8.330903 5.952959 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061796 4.609105 2.381029 0.000000 40 H 4.977634 6.181695 5.966464 4.938707 0.000000 41 H 4.436648 6.201670 4.705753 2.493301 4.286134 42 H 6.206942 6.988944 4.556938 5.337555 4.233911 43 H 6.830299 5.665756 6.565542 8.234426 9.341183 44 H 7.102127 8.264603 3.738330 4.569031 6.585337 45 H 7.989591 6.769714 7.381947 9.192486 11.158724 46 H 5.410906 4.803104 4.450002 5.924879 9.460793 47 H 9.690191 8.521539 8.767035 10.624917 13.251735 48 H 7.718316 7.075684 6.508996 7.981453 11.877585 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392881 7.468906 0.000000 44 H 5.468216 4.156292 9.291962 0.000000 45 H 11.550369 9.158304 2.244307 10.207768 0.000000 46 H 8.378518 8.120776 4.776521 7.797244 4.282076 47 H 13.082085 11.137490 4.688811 11.499848 2.448289 48 H 10.402320 10.322765 6.323703 9.440742 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 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 3115.4013576218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3615414742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2686 1512. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000699 -0.000003174 -0.000002001 2 9 0.000000414 -0.000003356 -0.000000822 3 9 0.000000075 0.000000009 -0.000000552 4 8 -0.000000249 0.000001379 0.000000613 5 7 -0.000000735 -0.000001667 0.000003016 6 7 0.000000283 0.000000114 -0.000001446 7 7 -0.000000632 -0.000000188 0.000004182 8 7 -0.000000972 -0.000002105 0.000005300 9 7 -0.000000479 0.000004780 0.000000410 10 6 -0.000000076 -0.000000277 0.000000113 11 6 0.000000424 -0.000000663 -0.000001883 12 6 -0.000000180 -0.000001761 0.000001318 13 6 0.000000015 -0.000000251 -0.000000109 14 6 0.000000586 0.000001043 -0.000003094 15 6 0.000000407 -0.000001065 -0.000001706 16 6 0.000000256 -0.000001693 -0.000000709 17 6 -0.000000038 0.000001419 0.000000267 18 6 0.000000372 -0.000000647 -0.000001260 19 6 0.000000296 -0.000001712 -0.000000692 20 6 -0.000000129 0.000001515 -0.000000021 21 6 -0.000000446 -0.000003058 0.000003463 22 6 0.000000486 -0.000002508 -0.000001642 23 6 0.000000123 -0.000000090 -0.000000264 24 6 0.000000182 0.000000501 -0.000001007 25 6 -0.000001210 -0.000000650 0.000004987 26 6 0.000000236 -0.000000184 -0.000001019 27 6 -0.000000043 0.000002323 -0.000000588 28 6 0.000000071 0.000000888 -0.000000593 29 6 -0.000000251 0.000003434 -0.000000277 30 6 -0.000000215 0.000002712 -0.000000238 31 6 -0.000000031 0.000003968 -0.000000055 32 1 0.000000664 -0.000001819 -0.000002390 33 1 -0.000000246 -0.000001649 0.000001657 34 1 0.000000048 -0.000003131 0.000000751 35 1 0.000000405 0.000002188 -0.000002585 36 1 0.000000610 0.000001329 -0.000003182 37 1 0.000000914 0.000000720 -0.000004426 38 1 -0.000000502 0.000001439 0.000001885 39 1 -0.000000276 0.000002630 0.000000453 40 1 0.000000430 -0.000002926 -0.000001025 41 1 -0.000000249 0.000002778 0.000000217 42 1 -0.000000394 -0.000004150 0.000003020 43 1 0.000000579 -0.000003412 -0.000001705 44 1 -0.000001381 0.000000476 0.000006198 45 1 0.000000403 -0.000001599 -0.000001347 46 1 -0.000000063 0.000002863 -0.000000551 47 1 0.000000149 0.000000369 -0.000000717 48 1 -0.000000328 0.000004858 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 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 0.000000200 RMS 0.000000048 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= -1.23D-11 DEPred=-8.06D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 Eigenvalues --- 0.00100 0.00194 0.00312 0.00358 0.00628 Eigenvalues --- 0.00850 0.00998 0.01304 0.01473 0.01605 Eigenvalues --- 0.01762 0.01874 0.01985 0.02124 0.02134 Eigenvalues --- 0.02181 0.02190 0.02210 0.02232 0.02237 Eigenvalues --- 0.02249 0.02255 0.02260 0.02284 0.02286 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02518 Eigenvalues --- 0.02547 0.02775 0.02857 0.03309 0.04092 Eigenvalues --- 0.04940 0.05145 0.05256 0.05470 0.05663 Eigenvalues --- 0.05694 0.05746 0.06016 0.06544 0.06702 Eigenvalues --- 0.07506 0.08252 0.08703 0.09428 0.12480 Eigenvalues --- 0.14881 0.15205 0.15476 0.15933 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16022 Eigenvalues --- 0.16030 0.16079 0.16109 0.16521 0.17408 Eigenvalues --- 0.18164 0.19882 0.20730 0.21934 0.22150 Eigenvalues --- 0.22536 0.22906 0.23059 0.23941 0.24144 Eigenvalues --- 0.24276 0.24590 0.24766 0.24993 0.25069 Eigenvalues --- 0.25208 0.25897 0.27094 0.27169 0.28008 Eigenvalues --- 0.28713 0.29456 0.30096 0.30860 0.32450 Eigenvalues --- 0.33446 0.33600 0.34389 0.34683 0.34978 Eigenvalues --- 0.35030 0.35057 0.35376 0.35513 0.35813 Eigenvalues --- 0.35937 0.35957 0.35986 0.36021 0.36075 Eigenvalues --- 0.36155 0.36379 0.36513 0.36608 0.36839 Eigenvalues --- 0.37850 0.41390 0.42406 0.42832 0.43098 Eigenvalues --- 0.43795 0.44954 0.45775 0.46439 0.47035 Eigenvalues --- 0.47298 0.47578 0.47951 0.48226 0.48412 Eigenvalues --- 0.48816 0.49694 0.50432 0.52006 0.52801 Eigenvalues --- 0.53576 0.53848 0.56173 0.57047 0.61947 Eigenvalues --- 0.65715 0.66605 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.08157597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28923 0.71077 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 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 0.00000 2.11708 A38 2.17923 -0.00000 -0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 -0.00000 0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 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 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.353009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564378 2.599751 2 9 0 -3.557552 -0.955298 1.729929 3 9 0 -6.923242 -0.957195 -1.512704 4 8 0 -0.782802 0.323093 -1.210245 5 7 0 -2.190549 1.985939 0.815595 6 7 0 1.565209 -1.041312 0.233671 7 7 0 -1.982722 2.729265 -0.292255 8 7 0 -3.806386 3.454610 0.811069 9 7 0 8.667092 0.760900 -1.745555 10 6 0 -1.503990 -0.181539 -0.113308 11 6 0 -0.863008 -1.542945 0.272749 12 6 0 -1.380970 0.814012 1.059724 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774515 -2.470679 -0.935640 15 6 0 0.493457 -1.360922 0.887026 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407207 -0.213271 -1.795955 18 6 0 2.658375 -0.932555 1.061921 19 6 0 -5.260545 -0.969098 0.133825 20 6 0 -4.733944 -0.399385 -2.159471 21 6 0 -3.286351 2.421597 1.449607 22 6 0 2.399052 -1.179723 2.382777 23 6 0 -5.637133 -0.774506 -1.182900 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976777 3.597028 -0.247077 26 6 0 5.120962 -0.528575 1.253768 27 6 0 4.037072 -0.265616 -0.881587 28 6 0 6.333038 -0.185195 0.687660 29 6 0 5.244449 0.078384 -1.459396 30 6 0 6.401139 0.120774 -0.675782 31 6 0 7.651166 0.474086 -1.265737 32 1 0 -1.516321 -1.984647 1.025803 33 1 0 -0.338650 1.115816 1.145259 34 1 0 -1.705261 0.377021 1.998949 35 1 0 -0.101528 -2.047653 -1.677052 36 1 0 -1.756194 -2.607069 -1.386126 37 1 0 -0.393824 -3.444346 -0.632703 38 1 0 -1.026851 1.259200 -1.300692 39 1 0 -2.679462 0.074648 -2.539644 40 1 0 -5.971754 -1.258828 0.891607 41 1 0 -5.066907 -0.258256 -3.176692 42 1 0 -3.653776 1.967944 2.354800 43 1 0 3.073765 -1.158459 3.221045 44 1 0 -3.098791 4.356365 -1.001120 45 1 0 5.085999 -0.768556 2.306830 46 1 0 3.137354 -0.299989 -1.477269 47 1 0 7.227823 -0.154597 1.292058 48 1 0 5.298340 0.314873 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240065 6.279779 0.000000 5 N 4.941219 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075655 4.858869 7 N 5.852268 4.488354 6.283965 2.841158 1.350206 8 N 7.008609 4.511487 5.880369 4.799392 2.183562 9 N 9.328481 12.824440 15.686446 9.475164 11.222682 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384911 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251760 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127291 4.583628 21 C 5.785902 3.399346 5.780874 4.212634 1.338862 22 C 1.710311 5.996475 10.105912 5.029161 5.791538 23 C 7.462319 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626103 11.066794 5.110363 6.666145 25 C 6.972025 4.996952 6.157706 4.057076 2.083995 26 C 4.692373 8.702036 12.365272 6.453769 7.744222 27 C 4.963142 8.060645 11.000231 4.866804 6.836168 28 C 6.063411 9.975128 13.459813 7.382113 8.796689 29 C 6.277318 9.418892 12.211797 6.037360 8.005845 30 C 6.748412 10.301501 13.394088 7.206636 8.917407 31 C 8.171193 11.689847 14.646601 8.435502 10.172364 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397229 2.524694 2.072516 34 H 3.184699 2.297484 6.429554 3.339575 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181425 36 H 4.820695 3.960181 5.425541 3.092617 5.111943 37 H 3.909466 4.667608 7.042274 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648172 2.990831 5.848371 4.863905 2.123795 43 H 2.442502 6.799932 11.062958 6.058419 6.586838 44 H 7.925250 5.990230 6.566739 4.655622 3.121582 45 H 4.421345 8.664795 12.603424 6.928517 7.922069 46 H 4.892423 7.452337 10.082102 3.978336 6.234520 47 H 6.760323 10.823917 14.448651 8.405940 9.670298 48 H 7.097916 9.901293 12.328186 6.218953 8.363610 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927263 13.014609 0.000000 10 C 3.206180 2.955332 4.401941 10.344242 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432447 1.543457 13 C 4.636145 3.281025 4.147214 11.760404 1.526419 14 C 2.980719 5.377093 6.881300 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074049 4.245547 12.877108 2.557947 17 C 5.434148 3.598443 4.517662 12.113639 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826866 4.960197 4.705575 14.159944 3.846170 20 C 6.768939 4.565541 4.953559 13.457539 3.829731 21 C 6.083410 2.197314 1.321092 12.484060 3.520771 22 C 2.309352 6.452591 7.902833 7.752256 4.739256 23 C 7.345175 5.140465 5.021252 14.397393 4.310279 24 C 2.448508 6.838680 8.751092 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077613 4.057655 26 C 3.734552 7.966558 9.785668 4.820137 6.773428 27 C 2.820569 6.749411 8.844490 4.820504 5.594703 28 C 4.865310 8.866013 10.773641 3.501919 7.877854 29 C 4.202024 7.785974 9.923282 3.501742 6.886287 30 C 5.056062 8.788655 10.840607 2.586256 7.930879 31 C 6.448528 9.942097 12.019656 1.159566 9.250666 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018091 2.715260 4.196050 9.464997 2.150613 34 H 3.977920 3.295398 3.911181 11.034236 2.194112 35 H 2.727930 5.317471 7.084604 9.207680 2.809729 36 H 4.013360 5.452002 6.765716 10.959804 2.750794 37 H 3.219159 6.383883 7.831069 10.051007 3.485419 38 H 3.790172 2.022802 4.123733 9.716930 1.926986 39 H 5.191712 3.547280 4.890949 11.394990 2.708223 40 H 7.568752 5.763574 5.187659 15.010987 4.704393 41 H 7.498581 5.172761 5.592542 13.845922 4.699424 42 H 6.386910 3.221634 2.148621 13.041229 3.915790 43 H 3.348711 7.281878 8.626985 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325484 4.891234 45 H 4.094917 8.304024 9.957256 5.620078 7.044829 46 H 2.438958 6.065956 8.218822 5.636973 4.839060 47 H 5.828520 9.780637 11.619445 3.483780 8.844227 48 H 4.828578 7.985687 10.188127 3.483552 7.229985 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432152 5.994422 5.376885 22 C 3.901946 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993955 5.289875 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148109 6.641936 8.275848 6.581939 4.716048 27 C 5.193731 5.855721 7.017949 5.293070 4.109124 28 C 7.334761 7.787347 9.377853 7.640409 5.960100 29 C 6.552104 7.126240 8.283890 6.557436 5.490831 30 C 7.512357 8.003361 9.385772 7.633686 6.287965 31 C 8.884059 9.332887 10.683608 8.931556 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758299 6.230451 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334655 6.773587 8.533624 6.910605 4.843365 46 H 4.539868 5.300244 6.186440 4.506437 3.702116 47 H 8.272125 8.666228 10.353248 8.623473 6.853537 48 H 7.012096 7.590835 8.540841 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182202 6.836695 4.138302 4.804052 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083566 25 C 4.525766 4.135538 7.347485 5.119589 4.766152 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500407 2.474437 9.379319 8.864627 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407843 8.663111 3.750576 10.676632 10.014325 30 C 10.429530 9.877755 4.258802 11.740449 11.245532 31 C 11.772412 11.092394 5.685472 13.067280 12.447998 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704006 34 H 2.948164 4.200757 4.651272 4.234474 5.202709 35 H 4.557750 3.782408 4.045056 5.572971 4.940526 36 H 3.381213 2.936678 5.318397 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353321 4.695452 7.065952 4.017543 5.210533 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393296 4.648489 8.085405 5.858484 5.160683 45 H 9.206257 9.448584 2.733140 10.574173 10.794231 46 H 7.338475 6.552890 2.660271 8.577181 7.901431 47 H 11.206778 11.074437 4.640910 12.568383 12.452183 48 H 9.750476 8.750912 4.615154 10.960836 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761444 8.801052 0.000000 24 C 7.896506 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202266 8.122706 0.000000 26 C 8.912058 3.017856 11.033334 1.399103 9.211217 27 C 8.141751 3.764941 9.692266 1.398724 8.032229 28 C 9.995428 4.397586 12.129769 2.417553 10.092156 29 C 9.312760 4.943826 10.918457 2.418304 9.024363 30 C 10.181283 5.202190 12.082164 2.792497 10.010667 31 C 11.436571 6.605410 13.347087 4.219186 11.124010 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781000 6.088314 4.662176 3.880042 34 H 2.642330 4.406377 5.187465 5.937628 4.126722 35 H 6.316113 4.846485 5.701580 4.826160 6.494175 36 H 5.972457 5.788611 4.296659 6.344202 6.424802 37 H 6.863819 4.692738 5.909573 5.329491 7.510080 38 H 3.744417 5.590447 5.040292 5.599654 3.221453 39 H 4.668041 7.182964 3.362981 7.318972 4.213243 40 H 4.590020 8.502954 2.156412 9.959693 5.817716 41 H 5.635126 9.354001 2.137026 9.740808 5.273946 42 H 1.077115 6.822412 4.895923 8.238586 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504429 5.727308 8.732712 1.077061 45 H 9.000453 2.719286 11.276694 2.156617 9.517832 46 H 7.565555 4.027279 8.792238 2.139469 7.354095 47 H 10.826332 5.055451 13.115518 3.397027 10.980779 48 H 9.686635 5.882196 11.069702 3.398080 9.185900 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702908 5.016314 6.812742 6.247519 7.052025 34 H 6.926234 6.456381 8.163934 7.768385 8.540115 35 H 6.178326 4.575635 7.103820 5.757333 6.927431 36 H 7.654049 6.268883 8.694926 7.498403 8.630632 37 H 6.517159 5.458856 7.590527 6.699491 7.673556 38 H 6.893258 5.305095 7.759368 6.383472 7.540660 39 H 8.694853 6.926526 9.576438 7.997207 9.270028 40 H 11.122624 10.213094 12.353226 11.537702 12.547848 41 H 11.112818 9.388823 12.037330 10.458800 11.743692 42 H 9.189173 8.637832 10.351416 9.863921 10.662916 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824027 8.502796 10.603639 9.387268 10.406477 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370297 3.318742 0.000000 34 H 9.910111 2.561286 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686575 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970881 2.478177 4.894820 4.821649 1.768291 38 H 8.713529 4.021779 2.544967 3.482257 3.454439 39 H 10.416537 4.278551 4.487977 4.651808 3.448763 40 H 13.901117 4.516160 6.118425 4.701613 6.455990 41 H 12.881671 5.766112 6.551622 6.204152 5.486879 42 H 11.964180 4.685928 3.630313 2.540546 6.708153 43 H 6.614303 5.154664 4.596280 5.166266 5.904618 44 H 11.432571 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834511 5.858919 6.894081 6.664672 46 H 4.584586 5.546182 4.578729 5.999446 3.685729 47 H 2.667728 8.937563 7.673788 8.976765 8.131339 48 H 2.667347 8.015278 6.767125 8.330937 5.952943 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337550 4.233912 43 H 6.830300 5.665759 6.565534 8.234422 9.341186 44 H 7.102127 8.264603 3.738330 4.569025 6.585341 45 H 7.989597 6.769724 7.381934 9.192480 11.158724 46 H 5.410891 4.803071 4.450039 5.924892 9.460803 47 H 9.690194 8.521541 8.767030 10.624914 13.251736 48 H 7.718302 7.075653 6.509030 7.981465 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468210 4.156292 9.291955 0.000000 45 H 11.550365 9.158297 2.244304 10.207749 0.000000 46 H 8.378525 8.120820 4.776523 7.797298 4.282076 47 H 13.082082 11.137495 4.688809 11.499844 2.448289 48 H 10.402327 10.322812 6.323704 9.440802 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009325511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611164046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 716. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003223 -0.000002000 2 9 0.000000413 -0.000003343 -0.000000807 3 9 0.000000109 0.000000014 -0.000000525 4 8 -0.000000249 0.000001383 0.000000613 5 7 -0.000000479 -0.000001722 0.000002924 6 7 0.000000291 0.000000137 -0.000001370 7 7 -0.000000835 -0.000000064 0.000003936 8 7 -0.000000873 -0.000002072 0.000005100 9 7 -0.000000396 0.000004824 0.000000374 10 6 0.000000027 -0.000000276 0.000000029 11 6 0.000000480 -0.000000671 -0.000001853 12 6 -0.000000148 -0.000001879 0.000001351 13 6 0.000000102 -0.000000195 -0.000000146 14 6 0.000000592 0.000001048 -0.000003080 15 6 0.000000441 -0.000001063 -0.000001737 16 6 0.000000257 -0.000001726 -0.000000489 17 6 -0.000000175 0.000001405 0.000000087 18 6 0.000000378 -0.000000626 -0.000001363 19 6 0.000000182 -0.000001710 -0.000000720 20 6 -0.000000084 0.000001507 0.000000036 21 6 -0.000000741 -0.000002884 0.000003640 22 6 0.000000536 -0.000002507 -0.000001700 23 6 0.000000122 -0.000000054 -0.000000402 24 6 0.000000160 0.000000488 -0.000000973 25 6 -0.000001118 -0.000000705 0.000005160 26 6 0.000000196 -0.000000204 -0.000001049 27 6 -0.000000034 0.000002322 -0.000000522 28 6 0.000000089 0.000000898 -0.000000667 29 6 -0.000000201 0.000003462 -0.000000269 30 6 -0.000000141 0.000002735 -0.000000245 31 6 -0.000000249 0.000003897 0.000000049 32 1 0.000000624 -0.000001817 -0.000002375 33 1 -0.000000237 -0.000001630 0.000001639 34 1 0.000000034 -0.000003153 0.000000809 35 1 0.000000408 0.000002196 -0.000002584 36 1 0.000000589 0.000001329 -0.000003192 37 1 0.000000911 0.000000722 -0.000004419 38 1 -0.000000509 0.000001430 0.000001908 39 1 -0.000000272 0.000002603 0.000000471 40 1 0.000000420 -0.000002916 -0.000001000 41 1 -0.000000229 0.000002760 0.000000254 42 1 -0.000000390 -0.000004216 0.000003110 43 1 0.000000594 -0.000003423 -0.000001681 44 1 -0.000001375 0.000000423 0.000006231 45 1 0.000000403 -0.000001615 -0.000001353 46 1 -0.000000067 0.000002876 -0.000000556 47 1 0.000000138 0.000000356 -0.000000722 48 1 -0.000000339 0.000004878 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 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 0.000000106 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= -1.32D-11 DEPred=-1.35D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 Eigenvalues --- 0.00093 0.00235 0.00327 0.00355 0.00631 Eigenvalues --- 0.00846 0.01000 0.01286 0.01480 0.01602 Eigenvalues --- 0.01768 0.01876 0.01991 0.02124 0.02134 Eigenvalues --- 0.02181 0.02189 0.02206 0.02232 0.02236 Eigenvalues --- 0.02248 0.02255 0.02261 0.02285 0.02287 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02516 Eigenvalues --- 0.02546 0.02795 0.02862 0.03291 0.04081 Eigenvalues --- 0.04934 0.05116 0.05256 0.05482 0.05653 Eigenvalues --- 0.05684 0.05747 0.06024 0.06523 0.06686 Eigenvalues --- 0.07456 0.08256 0.08670 0.09456 0.12485 Eigenvalues --- 0.14716 0.15319 0.15478 0.15946 0.15991 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16022 Eigenvalues --- 0.16033 0.16085 0.16110 0.16594 0.17409 Eigenvalues --- 0.18135 0.19924 0.20551 0.21919 0.22193 Eigenvalues --- 0.22695 0.22867 0.23067 0.24014 0.24061 Eigenvalues --- 0.24300 0.24583 0.24762 0.24992 0.25059 Eigenvalues --- 0.25215 0.25901 0.26973 0.27167 0.27941 Eigenvalues --- 0.28718 0.29489 0.30090 0.30852 0.32740 Eigenvalues --- 0.33393 0.33601 0.34322 0.34676 0.34981 Eigenvalues --- 0.35028 0.35058 0.35356 0.35518 0.35817 Eigenvalues --- 0.35937 0.35954 0.35985 0.36021 0.36073 Eigenvalues --- 0.36160 0.36364 0.36518 0.36631 0.36851 Eigenvalues --- 0.37699 0.41418 0.42425 0.42800 0.43089 Eigenvalues --- 0.43808 0.44875 0.45785 0.46429 0.47027 Eigenvalues --- 0.47321 0.47568 0.47998 0.48229 0.48453 Eigenvalues --- 0.48898 0.49813 0.50363 0.51604 0.52839 Eigenvalues --- 0.53648 0.53875 0.56127 0.57074 0.61946 Eigenvalues --- 0.65768 0.66423 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.93988991D-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= 9.26010634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 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2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 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0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07017 0.00000 0.00000 0.00003 0.00003 -3.07014 D90 0.07113 0.00000 0.00000 0.00003 0.00003 0.07116 D91 0.07341 0.00000 0.00000 0.00003 0.00003 0.07344 D92 -3.06849 0.00000 0.00000 0.00003 0.00003 -3.06845 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.964430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564389 2.599755 2 9 0 -3.557551 -0.955285 1.729935 3 9 0 -6.923244 -0.957192 -1.512695 4 8 0 -0.782801 0.323080 -1.210250 5 7 0 -2.190540 1.985941 0.815582 6 7 0 1.565207 -1.041315 0.233675 7 7 0 -1.982710 2.729261 -0.292271 8 7 0 -3.806373 3.454616 0.811048 9 7 0 8.667080 0.760930 -1.745551 10 6 0 -1.503989 -0.181544 -0.113309 11 6 0 -0.863010 -1.542950 0.272754 12 6 0 -1.380964 0.814013 1.059717 13 6 0 -2.968601 -0.394071 -0.487071 14 6 0 -0.774519 -2.470690 -0.935631 15 6 0 0.493455 -1.360927 0.887031 16 6 0 -3.929609 -0.773148 0.442984 17 6 0 -3.407207 -0.213282 -1.795955 18 6 0 2.658373 -0.932561 1.061924 19 6 0 -5.260545 -0.969090 0.133833 20 6 0 -4.733945 -0.399393 -2.159468 21 6 0 -3.286341 2.421604 1.449591 22 6 0 2.399052 -1.179735 2.382780 23 6 0 -5.637134 -0.774505 -1.182893 24 6 0 3.955783 -0.572924 0.480540 25 6 0 -2.976764 3.597026 -0.247099 26 6 0 5.120966 -0.528612 1.253762 27 6 0 4.037059 -0.265573 -0.881575 28 6 0 6.333041 -0.185225 0.687654 29 6 0 5.244434 0.078435 -1.459384 30 6 0 6.401131 0.120789 -0.675778 31 6 0 7.651156 0.474109 -1.265733 32 1 0 -1.516325 -1.984646 1.025810 33 1 0 -0.338643 1.115814 1.145248 34 1 0 -1.705255 0.377029 1.998945 35 1 0 -0.101531 -2.047669 -1.677044 36 1 0 -1.756198 -2.607080 -1.386116 37 1 0 -0.393831 -3.444356 -0.632688 38 1 0 -1.026846 1.259188 -1.300702 39 1 0 -2.679461 0.074631 -2.539646 40 1 0 -5.971754 -1.258812 0.891617 41 1 0 -5.066908 -0.258271 -3.176689 42 1 0 -3.653767 1.967956 2.354786 43 1 0 3.073766 -1.158471 3.221047 44 1 0 -3.098776 4.356359 -1.001146 45 1 0 5.086011 -0.768631 2.306815 46 1 0 3.137335 -0.299918 -1.477249 47 1 0 7.227832 -0.154657 1.292044 48 1 0 5.298317 0.314959 -2.512153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518648 4.240064 6.279778 0.000000 5 N 4.941228 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337493 8.666642 3.075652 4.858860 7 N 5.852278 4.488353 6.283967 2.841157 1.350206 8 N 7.008619 4.511484 5.880366 4.799391 2.183562 9 N 9.328480 12.824429 15.686439 9.475152 11.222654 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543394 2.883945 6.361709 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140888 6.358499 2.807247 4.993338 15 C 1.743265 4.157605 7.805710 2.977129 4.290741 16 C 5.210181 1.351978 3.580559 3.719853 3.282646 17 C 6.197019 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251757 9.921525 4.310579 5.664830 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351554 4.101265 2.349997 4.127290 4.583629 21 C 5.785912 3.399342 5.780871 4.212633 1.338862 22 C 1.710312 5.996474 10.105912 5.029166 5.791542 23 C 7.462320 3.583562 1.340232 4.976947 4.846956 24 C 3.971400 7.626098 11.066792 5.110359 6.666133 25 C 6.972035 4.996950 6.157705 4.057075 2.083995 26 C 4.692374 8.702037 12.365273 6.453774 7.744230 27 C 4.963141 8.060632 11.000223 4.866784 6.836128 28 C 6.063411 9.975126 13.459813 7.382114 8.796690 29 C 6.277317 9.418878 12.211788 6.037340 8.005803 30 C 6.748412 10.301492 13.394083 7.206626 8.917385 31 C 8.171193 11.689837 14.646595 8.435491 10.172339 32 H 2.788438 2.392066 6.060895 3.296001 4.032905 33 H 3.236841 3.872038 7.397229 2.524694 2.072516 34 H 3.184708 2.297483 6.429555 3.339576 2.055346 35 H 4.386814 4.974423 6.910277 2.510474 5.181424 36 H 4.820693 3.960185 5.425543 3.092615 5.111943 37 H 3.909459 4.667610 7.042275 3.831247 5.900320 38 H 5.131448 4.526932 6.302761 0.971616 2.522105 39 H 6.390516 4.478960 4.486533 2.329451 3.892263 40 H 6.938970 2.573574 2.603272 5.817686 4.983150 41 H 8.298903 5.180632 2.589083 4.749572 5.408162 42 H 5.648182 2.990825 5.848365 4.863903 2.123796 43 H 2.442502 6.799931 11.062958 6.058424 6.586844 44 H 7.925260 5.990228 6.566738 4.655620 3.121582 45 H 4.421346 8.664802 12.603429 6.928530 7.922098 46 H 4.892421 7.452317 10.082089 3.978301 6.234459 47 H 6.760324 10.823919 14.448653 8.405947 9.670310 48 H 7.097914 9.901274 12.328173 6.218924 8.363551 6 7 8 9 10 6 N 0.000000 7 N 5.203996 0.000000 8 N 7.028558 2.251488 0.000000 9 N 7.589600 10.927231 13.014576 0.000000 10 C 3.206176 2.955332 4.401940 10.344231 0.000000 11 C 2.479798 4.452501 5.824844 10.010196 1.553488 12 C 3.578338 2.420361 3.594055 10.432427 1.543457 13 C 4.636142 3.281026 4.147212 11.760394 1.526419 14 C 2.980722 5.377093 6.881299 10.012149 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505336 4.074050 4.245544 12.877098 2.557947 17 C 5.434146 3.598446 4.517661 12.113631 2.540579 18 C 1.375804 6.064853 7.816854 6.845026 4.389813 19 C 6.826864 4.960198 4.705572 14.159936 3.846170 20 C 6.768937 4.565544 4.953558 13.457532 3.829731 21 C 6.083402 2.197314 1.321092 12.484032 3.520770 22 C 2.309352 6.452595 7.902838 7.752256 4.739259 23 C 7.345173 5.140467 5.021249 14.397385 4.310279 24 C 2.448507 6.838667 8.751079 5.378752 5.505901 25 C 6.509596 1.320303 1.352112 12.077579 4.057654 26 C 3.734550 7.966566 9.785678 4.820137 6.773431 27 C 2.820569 6.749366 8.844445 4.820504 5.594685 28 C 4.865308 8.866014 10.773643 3.501919 7.877854 29 C 4.202024 7.785926 9.923234 3.501742 6.886270 30 C 5.056061 8.788629 10.840582 2.586256 7.930870 31 C 6.448528 9.942068 12.019626 1.159566 9.250655 32 H 3.318612 4.916887 5.905592 10.905061 2.132820 33 H 3.018081 2.715259 4.196051 9.464973 2.150613 34 H 3.977913 3.295398 3.911182 11.034217 2.194113 35 H 2.727932 5.317471 7.084603 9.207685 2.809729 36 H 4.013362 5.452003 6.765715 10.959809 2.750794 37 H 3.219165 6.383884 7.831068 10.051020 3.485419 38 H 3.790166 2.022801 4.123732 9.716911 1.926986 39 H 5.191710 3.547283 4.890949 11.394981 2.708223 40 H 7.568750 5.763574 5.187655 15.010979 4.704393 41 H 7.498580 5.172765 5.592542 13.845915 4.699424 42 H 6.386902 3.221634 2.148621 13.041203 3.915788 43 H 3.348711 7.281883 8.626992 7.722458 5.747013 44 H 7.239641 2.096558 2.144267 12.325446 4.891233 45 H 4.094915 8.304054 9.957290 5.620079 7.044840 46 H 2.438958 6.065885 8.218754 5.636973 4.839032 47 H 5.828519 9.780650 11.619462 3.483780 8.844231 48 H 4.828578 7.985618 10.188057 3.483552 7.229961 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838857 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400769 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850050 5.816301 20 C 4.712490 4.803956 2.431744 4.633045 6.126289 21 C 4.793241 2.523255 3.432149 5.994420 5.376884 22 C 3.901946 4.473706 6.137183 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919846 5.544358 6.993951 5.289878 3.574059 25 C 5.581895 3.464031 3.998313 6.491620 6.157107 26 C 6.148108 6.641942 8.275850 6.581934 4.716047 27 C 5.193731 5.855689 7.017935 5.293084 4.109123 28 C 7.334760 7.787347 9.377853 7.640406 5.960099 29 C 6.552104 7.126207 8.283876 6.557450 5.490831 30 C 7.512356 8.003343 9.385764 7.633691 6.287964 31 C 8.884058 9.332868 10.683599 8.931562 7.696390 32 H 1.090417 2.802136 2.632080 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715773 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517174 1.086993 2.720313 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676877 3.756186 3.736642 39 H 3.718287 3.897204 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640810 6.466017 41 H 5.587649 5.716915 3.413998 5.323697 6.974763 42 H 4.944658 2.859096 3.758295 6.230449 5.516813 43 H 4.933403 5.329790 7.130544 5.814567 3.485201 44 H 6.436094 4.443676 4.779938 7.212147 7.011184 45 H 6.334652 6.773609 8.533632 6.910591 4.843364 46 H 4.539868 5.300194 6.186418 4.506462 3.702116 47 H 8.272123 8.666236 10.353251 8.623466 6.853536 48 H 7.012096 7.590791 8.540821 6.864736 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743597 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410790 4.182200 6.836691 4.138298 4.804049 22 C 6.631747 7.218622 1.368577 7.985710 8.492385 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888023 7.715271 1.466499 9.231352 9.083564 25 C 4.525764 4.135538 7.347481 5.119587 4.766152 26 C 9.090109 9.062558 2.502867 10.451031 10.430058 27 C 8.091964 7.500395 2.474436 9.379309 8.864617 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407830 8.663098 3.750575 10.676621 10.014314 30 C 10.429523 9.877748 4.258802 11.740443 11.245526 31 C 11.772403 11.092386 5.685471 13.067273 12.447991 32 H 2.762491 3.830865 4.305379 3.980724 4.797093 33 H 4.117814 4.453455 3.631100 5.440120 5.704006 34 H 2.948164 4.200759 4.651267 4.234474 5.202710 35 H 4.557753 3.782409 4.045057 5.572974 4.940527 36 H 3.381217 2.936676 5.318398 4.156164 3.786678 37 H 4.560060 4.568749 4.300788 5.513565 5.517195 38 H 3.949286 2.842457 4.895570 4.994729 4.151019 39 H 3.343304 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353316 4.695449 7.065948 4.017537 5.210529 43 H 7.544096 8.250255 2.210294 8.889741 9.512439 44 H 5.393295 4.648490 8.085401 5.858483 5.160684 45 H 9.206264 9.448592 2.733140 10.574179 10.794237 46 H 7.338456 6.552871 2.660271 8.577165 7.901416 47 H 11.206780 11.074440 4.640910 12.568385 12.452186 48 H 9.750458 8.750893 4.615153 10.960821 10.063845 21 22 23 24 25 21 C 0.000000 22 C 6.794422 0.000000 23 C 4.761440 8.801052 0.000000 24 C 7.896494 2.531827 9.738157 0.000000 25 C 2.087154 7.657226 5.202265 8.122694 0.000000 26 C 8.912067 3.017857 11.033335 1.399102 9.211227 27 C 8.141710 3.764939 9.692256 1.398723 8.032182 28 C 9.995429 4.397587 12.129768 2.417553 10.092158 29 C 9.312717 4.943825 10.918447 2.418304 9.024312 30 C 10.181261 5.202190 12.082159 2.792497 10.010640 31 C 11.436545 6.605410 13.347080 4.219185 11.123979 32 H 4.767346 4.221306 4.829481 5.677521 5.908320 33 H 3.238308 3.781005 6.088313 4.662163 3.880042 34 H 2.642331 4.406379 5.187466 5.937618 4.126722 35 H 6.316112 4.846483 5.701582 4.826162 6.494174 36 H 5.972456 5.788609 4.296661 6.344204 6.424801 37 H 6.863818 4.692734 5.909573 5.329497 7.510079 38 H 3.744415 5.590452 5.040292 5.599647 3.221451 39 H 4.668041 7.182967 3.362981 7.318970 4.213244 40 H 4.590015 8.502953 2.156413 9.959690 5.817714 41 H 5.635124 9.354002 2.137026 9.740806 5.273947 42 H 1.077115 6.822417 4.895918 8.238576 3.143566 43 H 7.510390 1.076282 9.768414 2.937890 8.441073 44 H 3.128030 8.504434 5.727308 8.732699 1.077061 45 H 9.000484 2.719288 11.276699 2.156617 9.517866 46 H 7.565493 4.027277 8.792223 2.139469 7.354023 47 H 10.826346 5.055453 13.115520 3.397027 10.980795 48 H 9.686575 5.882195 11.069687 3.398080 9.185826 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367459 33 H 5.702915 5.016274 6.812742 6.247480 7.052004 34 H 6.926238 6.456353 8.163933 7.768356 8.540099 35 H 6.178320 4.575649 7.103816 5.757346 6.927435 36 H 7.654043 6.268895 8.694923 7.498414 8.630636 37 H 6.517150 5.458882 7.590523 6.699516 7.673567 38 H 6.893265 5.305063 7.759369 6.383440 7.540645 39 H 8.694856 6.926513 9.576439 7.997193 9.270021 40 H 11.122625 10.213083 12.353225 11.537691 12.547841 41 H 11.112820 9.388814 12.037330 10.458790 11.743687 42 H 9.189182 8.637795 10.351418 9.863882 10.662895 43 H 2.908258 4.307750 4.241245 5.305485 5.281393 44 H 9.824038 8.502746 10.603641 9.387213 10.406448 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370274 3.318743 0.000000 34 H 9.910094 2.561288 1.772633 0.000000 35 H 8.162885 3.051399 4.246079 4.686575 0.000000 36 H 9.899824 2.502469 4.719873 4.512885 1.770736 37 H 8.970893 2.478177 4.894819 4.821650 1.768291 38 H 8.713511 4.021779 2.544966 3.482257 3.454438 39 H 10.416529 4.278549 4.487977 4.651809 3.448763 40 H 13.901109 4.516159 6.118425 4.701613 6.455993 41 H 12.881665 5.766110 6.551622 6.204153 5.486880 42 H 11.964156 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154665 4.596287 5.166269 5.904616 44 H 11.432537 6.842591 4.767229 5.174700 7.102949 45 H 4.570281 6.834508 5.858945 6.894099 6.664658 46 H 4.584587 5.546184 4.578669 5.999404 3.685757 47 H 2.667728 8.937562 7.673798 8.976771 8.131331 48 H 2.667347 8.015280 6.767073 8.330899 5.952963 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061799 4.609106 2.381029 0.000000 40 H 4.977630 6.181694 5.966465 4.938707 0.000000 41 H 4.436649 6.201672 4.705753 2.493301 4.286134 42 H 6.206937 6.988942 4.556936 5.337548 4.233906 43 H 6.830299 5.665755 6.565540 8.234425 9.341186 44 H 7.102126 8.264602 3.738328 4.569026 6.585339 45 H 7.989585 6.769702 7.381954 9.192488 11.158729 46 H 5.410912 4.803114 4.449987 5.924871 9.460788 47 H 9.690187 8.521530 8.767040 10.624918 13.251738 48 H 7.718320 7.075690 6.508984 7.981445 11.877580 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392881 7.468914 0.000000 44 H 5.468211 4.156292 9.291962 0.000000 45 H 11.550371 9.158326 2.244309 10.207785 0.000000 46 H 8.378511 8.120765 4.776520 7.797222 4.282076 47 H 13.082085 11.137509 4.688812 11.499861 2.448289 48 H 10.402312 10.322757 6.323702 9.440722 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4014485688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616324165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000687 -0.000003291 -0.000002038 2 9 0.000000384 -0.000003339 -0.000000855 3 9 0.000000099 0.000000009 -0.000000536 4 8 -0.000000220 0.000001381 0.000000637 5 7 -0.000000666 -0.000001735 0.000003108 6 7 0.000000232 0.000000122 -0.000001424 7 7 -0.000000869 -0.000000376 0.000003963 8 7 -0.000001044 -0.000002389 0.000005041 9 7 -0.000000374 0.000004825 0.000000362 10 6 -0.000000033 -0.000000299 0.000000041 11 6 0.000000415 -0.000000591 -0.000001831 12 6 -0.000000182 -0.000001749 0.000001336 13 6 -0.000000046 -0.000000257 -0.000000106 14 6 0.000000603 0.000000996 -0.000003112 15 6 0.000000453 -0.000001010 -0.000001726 16 6 0.000000239 -0.000001721 -0.000000651 17 6 -0.000000049 0.000001406 0.000000260 18 6 0.000000304 -0.000000704 -0.000001293 19 6 0.000000354 -0.000001698 -0.000000660 20 6 -0.000000125 0.000001507 -0.000000009 21 6 -0.000000360 -0.000002902 0.000003642 22 6 0.000000481 -0.000002451 -0.000001577 23 6 0.000000066 -0.000000075 -0.000000335 24 6 0.000000197 0.000000498 -0.000001007 25 6 -0.000001047 -0.000000235 0.000005217 26 6 0.000000358 -0.000000155 -0.000001002 27 6 0.000000016 0.000002346 -0.000000729 28 6 0.000000083 0.000000963 -0.000000824 29 6 -0.000000025 0.000003425 -0.000000117 30 6 -0.000000046 0.000002771 -0.000000354 31 6 -0.000000549 0.000003806 0.000000196 32 1 0.000000671 -0.000001811 -0.000002387 33 1 -0.000000250 -0.000001630 0.000001663 34 1 0.000000053 -0.000003155 0.000000737 35 1 0.000000410 0.000002195 -0.000002585 36 1 0.000000612 0.000001336 -0.000003177 37 1 0.000000908 0.000000722 -0.000004428 38 1 -0.000000505 0.000001441 0.000001883 39 1 -0.000000272 0.000002618 0.000000465 40 1 0.000000416 -0.000002921 -0.000001025 41 1 -0.000000257 0.000002772 0.000000216 42 1 -0.000000374 -0.000004157 0.000003020 43 1 0.000000594 -0.000003395 -0.000001689 44 1 -0.000001379 0.000000456 0.000006181 45 1 0.000000388 -0.000001586 -0.000001320 46 1 -0.000000088 0.000002829 -0.000000547 47 1 0.000000095 0.000000385 -0.000000711 48 1 -0.000000359 0.000004822 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 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 0.000000276 RMS 0.000000061 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 1.14D-11 DEPred=-2.96D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 Eigenvalues --- 0.00103 0.00206 0.00319 0.00372 0.00630 Eigenvalues --- 0.00860 0.00993 0.01299 0.01478 0.01600 Eigenvalues --- 0.01757 0.01876 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02211 0.02231 0.02236 Eigenvalues --- 0.02248 0.02255 0.02261 0.02286 0.02286 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02517 Eigenvalues --- 0.02546 0.02785 0.02893 0.03279 0.04096 Eigenvalues --- 0.04938 0.05168 0.05241 0.05468 0.05635 Eigenvalues --- 0.05681 0.05745 0.06002 0.06543 0.06710 Eigenvalues --- 0.07481 0.08282 0.08578 0.09446 0.12413 Eigenvalues --- 0.14896 0.15239 0.15449 0.15944 0.15991 Eigenvalues --- 0.16001 0.16002 0.16007 0.16011 0.16024 Eigenvalues --- 0.16030 0.16080 0.16113 0.16499 0.17410 Eigenvalues --- 0.18165 0.19954 0.20522 0.21914 0.22153 Eigenvalues --- 0.22679 0.22892 0.23060 0.23969 0.24142 Eigenvalues --- 0.24291 0.24616 0.24759 0.24992 0.25060 Eigenvalues --- 0.25199 0.25882 0.27113 0.27157 0.27975 Eigenvalues --- 0.28744 0.29550 0.30054 0.30831 0.32596 Eigenvalues --- 0.33337 0.33645 0.34294 0.34705 0.34978 Eigenvalues --- 0.35030 0.35062 0.35340 0.35512 0.35810 Eigenvalues --- 0.35935 0.35949 0.35981 0.36023 0.36072 Eigenvalues --- 0.36154 0.36369 0.36515 0.36600 0.36815 Eigenvalues --- 0.37646 0.41469 0.42460 0.42861 0.43108 Eigenvalues --- 0.43801 0.44900 0.45730 0.46355 0.47020 Eigenvalues --- 0.47238 0.47545 0.48009 0.48231 0.48443 Eigenvalues --- 0.48826 0.49638 0.50402 0.51413 0.52870 Eigenvalues --- 0.53620 0.53846 0.56260 0.57061 0.61901 Eigenvalues --- 0.65688 0.66482 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.09908441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12575 0.87425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 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-0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 0.00000 -0.00000 0.00738 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.448293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564383 2.599751 2 9 0 -3.557551 -0.955296 1.729931 3 9 0 -6.923244 -0.957192 -1.512700 4 8 0 -0.782802 0.323090 -1.210247 5 7 0 -2.190546 1.985939 0.815592 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982719 2.729264 -0.292259 8 7 0 -3.806381 3.454612 0.811065 9 7 0 8.667089 0.760910 -1.745552 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863009 -1.542947 0.272749 12 6 0 -1.380968 0.814011 1.059722 13 6 0 -2.968602 -0.394069 -0.487072 14 6 0 -0.774516 -2.470682 -0.935639 15 6 0 0.493456 -1.360924 0.887026 16 6 0 -3.929609 -0.773152 0.442981 17 6 0 -3.407208 -0.213273 -1.795955 18 6 0 2.658374 -0.932558 1.061921 19 6 0 -5.260545 -0.969096 0.133828 20 6 0 -4.733945 -0.399385 -2.159469 21 6 0 -3.286347 2.421598 1.449604 22 6 0 2.399051 -1.179728 2.382777 23 6 0 -5.637134 -0.774504 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976773 3.597027 -0.247082 26 6 0 5.120962 -0.528579 1.253768 27 6 0 4.037070 -0.265610 -0.881585 28 6 0 6.333038 -0.185197 0.687660 29 6 0 5.244447 0.078393 -1.459394 30 6 0 6.401137 0.120778 -0.675780 31 6 0 7.651163 0.474093 -1.265734 32 1 0 -1.516322 -1.984648 1.025803 33 1 0 -0.338647 1.115814 1.145255 34 1 0 -1.705258 0.377022 1.998947 35 1 0 -0.101529 -2.047657 -1.677052 36 1 0 -1.756196 -2.607072 -1.386125 37 1 0 -0.393827 -3.444349 -0.632701 38 1 0 -1.026850 1.259197 -1.300695 39 1 0 -2.679463 0.074645 -2.539644 40 1 0 -5.971754 -1.258823 0.891611 41 1 0 -5.066909 -0.258258 -3.176690 42 1 0 -3.653772 1.967947 2.354797 43 1 0 3.073765 -1.158465 3.221045 44 1 0 -3.098787 4.356363 -1.001126 45 1 0 5.086000 -0.768566 2.306828 46 1 0 3.137351 -0.299979 -1.477266 47 1 0 7.227823 -0.154603 1.292057 48 1 0 5.298336 0.314887 -2.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858866 7 N 5.852270 4.488354 6.283965 2.841157 1.350206 8 N 7.008611 4.511487 5.880368 4.799392 2.183562 9 N 9.328481 12.824437 15.686446 9.475162 11.222673 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310579 5.664832 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785904 3.399345 5.780873 4.212634 1.338862 22 C 1.710312 5.996473 10.105912 5.029163 5.791539 23 C 7.462318 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066794 5.110363 6.666141 25 C 6.972028 4.996952 6.157705 4.057076 2.083995 26 C 4.692373 8.702035 12.365272 6.453770 7.744220 27 C 4.963142 8.060642 11.000230 4.866801 6.836160 28 C 6.063411 9.975126 13.459813 7.382113 8.796686 29 C 6.277318 9.418889 12.211796 6.037357 8.005836 30 C 6.748412 10.301498 13.394088 7.206634 8.917401 31 C 8.171193 11.689843 14.646600 8.435500 10.172356 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236832 3.872039 7.397229 2.524694 2.072516 34 H 3.184701 2.297483 6.429554 3.339576 2.055346 35 H 4.386816 4.974422 6.910276 2.510474 5.181424 36 H 4.820695 3.960183 5.425542 3.092616 5.111943 37 H 3.909465 4.667608 7.042275 3.831247 5.900320 38 H 5.131443 4.526933 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892261 40 H 6.938968 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648174 2.990830 5.848369 4.863904 2.123796 43 H 2.442502 6.799930 11.062958 6.058421 6.586839 44 H 7.925253 5.990230 6.566738 4.655621 3.121582 45 H 4.421345 8.664794 12.603425 6.928519 7.922071 46 H 4.892422 7.452333 10.082101 3.978331 6.234509 47 H 6.760323 10.823915 14.448651 8.405941 9.670296 48 H 7.097916 9.901289 12.328185 6.218948 8.363598 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589601 10.927254 13.014599 0.000000 10 C 3.206179 2.955332 4.401941 10.344239 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578344 2.420361 3.594055 10.432441 1.543457 13 C 4.636144 3.281025 4.147214 11.760402 1.526419 14 C 2.980720 5.377093 6.881300 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074049 4.245546 12.877105 2.557947 17 C 5.434148 3.598443 4.517662 12.113638 2.540579 18 C 1.375804 6.064856 7.816857 6.845027 4.389814 19 C 6.826866 4.960197 4.705574 14.159943 3.846170 20 C 6.768939 4.565542 4.953559 13.457539 3.829731 21 C 6.083407 2.197314 1.321092 12.484052 3.520771 22 C 2.309352 6.452592 7.902834 7.752256 4.739257 23 C 7.345175 5.140465 5.021251 14.397392 4.310279 24 C 2.448507 6.838676 8.751087 5.378752 5.505904 25 C 6.509602 1.320303 1.352112 12.077603 4.057655 26 C 3.734551 7.966556 9.785666 4.820137 6.773428 27 C 2.820569 6.749402 8.844481 4.820504 5.594699 28 C 4.865309 8.866010 10.773637 3.501919 7.877853 29 C 4.202024 7.785964 9.923272 3.501742 6.886284 30 C 5.056062 8.788647 10.840599 2.586256 7.930877 31 C 6.448528 9.942089 12.019647 1.159566 9.250663 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018088 2.715260 4.196050 9.464989 2.150613 34 H 3.977918 3.295398 3.911182 11.034230 2.194112 35 H 2.727931 5.317471 7.084604 9.207682 2.809729 36 H 4.013361 5.452002 6.765716 10.959807 2.750794 37 H 3.219161 6.383883 7.831069 10.051011 3.485419 38 H 3.790171 2.022801 4.123733 9.716925 1.926986 39 H 5.191712 3.547280 4.890948 11.394989 2.708223 40 H 7.568751 5.763574 5.187658 15.010985 4.704393 41 H 7.498581 5.172761 5.592542 13.845922 4.699424 42 H 6.386907 3.221634 2.148621 13.041220 3.915790 43 H 3.348711 7.281879 8.626987 7.722458 5.747011 44 H 7.239647 2.096558 2.144267 12.325473 4.891234 45 H 4.094917 8.304026 9.957258 5.620078 7.044830 46 H 2.438958 6.065944 8.218810 5.636973 4.839055 47 H 5.828520 9.780635 11.619443 3.483780 8.844227 48 H 4.828578 7.985673 10.188113 3.483552 7.229980 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544364 6.993954 5.289877 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641934 8.275848 6.581940 4.716048 27 C 5.193732 5.855714 7.017947 5.293073 4.109124 28 C 7.334761 7.787344 9.377853 7.640410 5.960100 29 C 6.552104 7.126233 8.283888 6.557440 5.490831 30 C 7.512357 8.003355 9.385770 7.633688 6.287965 31 C 8.884059 9.332882 10.683606 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758298 6.230451 5.516814 43 H 4.933402 5.329786 7.130542 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334654 6.773588 8.533624 6.910604 4.843365 46 H 4.539868 5.300235 6.186437 4.506442 3.702116 47 H 8.272125 8.666226 10.353247 8.623473 6.853536 48 H 7.012096 7.590826 8.540837 6.864720 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182201 6.836693 4.138300 4.804051 22 C 6.631747 7.218621 1.368577 7.985709 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525766 4.135538 7.347483 5.119588 4.766151 26 C 9.090106 9.062555 2.502867 10.451029 10.430056 27 C 8.091975 7.500406 2.474437 9.379318 8.864626 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407840 8.663110 3.750576 10.676630 10.014324 30 C 10.429528 9.877754 4.258802 11.740448 11.245531 31 C 11.772409 11.092393 5.685472 13.067279 12.447998 32 H 2.762491 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651269 4.234473 5.202709 35 H 4.557751 3.782409 4.045057 5.572972 4.940527 36 H 3.381215 2.936677 5.318398 4.156162 3.786678 37 H 4.560059 4.568750 4.300787 5.513564 5.517196 38 H 3.949286 2.842456 4.895571 4.994729 4.151018 39 H 3.343304 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353320 4.695451 7.065950 4.017542 5.210532 43 H 7.544094 8.250254 2.210294 8.889741 9.512438 44 H 5.393296 4.648489 8.085403 5.858483 5.160683 45 H 9.206257 9.448585 2.733140 10.574173 10.794232 46 H 7.338472 6.552888 2.660271 8.577179 7.901430 47 H 11.206777 11.074437 4.640910 12.568382 12.452183 48 H 9.750473 8.750910 4.615154 10.960834 10.063859 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761442 8.801052 0.000000 24 C 7.896502 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202265 8.122702 0.000000 26 C 8.912056 3.017856 11.033333 1.399102 9.211216 27 C 8.141742 3.764941 9.692264 1.398723 8.032220 28 C 9.995424 4.397586 12.129768 2.417553 10.092153 29 C 9.312750 4.943826 10.918456 2.418304 9.024352 30 C 10.181276 5.202190 12.082164 2.792497 10.010659 31 C 11.436563 6.605410 13.347086 4.219186 11.124001 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781001 6.088313 4.662171 3.880042 34 H 2.642331 4.406377 5.187465 5.937624 4.126722 35 H 6.316113 4.846485 5.701581 4.826161 6.494174 36 H 5.972457 5.788610 4.296660 6.344203 6.424801 37 H 6.863819 4.692737 5.909573 5.329494 7.510079 38 H 3.744416 5.590449 5.040292 5.599653 3.221452 39 H 4.668041 7.182965 3.362981 7.318973 4.213243 40 H 4.590018 8.502953 2.156413 9.959692 5.817715 41 H 5.635125 9.354002 2.137026 9.740808 5.273945 42 H 1.077115 6.822413 4.895921 8.238582 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504430 5.727307 8.732708 1.077061 45 H 9.000454 2.719286 11.276694 2.156617 9.517834 46 H 7.565544 4.027279 8.792236 2.139469 7.354082 47 H 10.826330 5.055451 13.115518 3.397027 10.980777 48 H 9.686623 5.882196 11.069700 3.398080 9.185886 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702906 5.016305 6.812739 6.247510 7.052019 34 H 6.926232 6.456375 8.163931 7.768378 8.540110 35 H 6.178326 4.575638 7.103821 5.757336 6.927433 36 H 7.654049 6.268886 8.694927 7.498406 8.630634 37 H 6.517160 5.458862 7.590529 6.699497 7.673560 38 H 6.893258 5.305089 7.759367 6.383466 7.540657 39 H 8.694853 6.926525 9.576438 7.997205 9.270028 40 H 11.122623 10.213092 12.353225 11.537700 12.547846 41 H 11.112819 9.388823 12.037330 10.458800 11.743692 42 H 9.189171 8.637824 10.351413 9.863912 10.662909 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824026 8.502786 10.603635 9.387256 10.406468 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370290 3.318742 0.000000 34 H 9.910106 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821649 1.768291 38 H 8.713525 4.021779 2.544967 3.482257 3.454438 39 H 10.416537 4.278551 4.487977 4.651808 3.448763 40 H 13.901115 4.516160 6.118425 4.701613 6.455991 41 H 12.881671 5.766111 6.551622 6.204152 5.486880 42 H 11.964172 4.685928 3.630313 2.540546 6.708153 43 H 6.614303 5.154664 4.596282 5.166266 5.904618 44 H 11.432562 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834511 5.858920 6.894081 6.664671 46 H 4.584586 5.546182 4.578718 5.999438 3.685735 47 H 2.667728 8.937563 7.673786 8.976763 8.131339 48 H 2.667347 8.015278 6.767114 8.330929 5.952948 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061802 4.609108 2.381027 0.000000 40 H 4.977628 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337549 4.233910 43 H 6.830300 5.665758 6.565536 8.234423 9.341185 44 H 7.102126 8.264602 3.738329 4.569024 6.585340 45 H 7.989596 6.769723 7.381936 9.192481 11.158723 46 H 5.410895 4.803079 4.450031 5.924889 9.460801 47 H 9.690194 8.521542 8.767030 10.624914 13.251735 48 H 7.718306 7.075661 6.509022 7.981463 11.877593 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468209 4.156292 9.291957 0.000000 45 H 11.550366 9.158298 2.244305 10.207752 0.000000 46 H 8.378524 8.120810 4.776522 7.797285 4.282076 47 H 13.082083 11.137493 4.688809 11.499843 2.448289 48 H 10.402326 10.322801 6.323704 9.440787 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010867642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612706158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000674 -0.000003274 -0.000002010 2 9 0.000000408 -0.000003342 -0.000000801 3 9 0.000000124 0.000000012 -0.000000523 4 8 -0.000000223 0.000001371 0.000000642 5 7 -0.000000461 -0.000001715 0.000002944 6 7 0.000000300 0.000000127 -0.000001410 7 7 -0.000000936 -0.000000222 0.000003917 8 7 -0.000001029 -0.000002239 0.000004991 9 7 -0.000000385 0.000004827 0.000000362 10 6 0.000000019 -0.000000284 0.000000031 11 6 0.000000452 -0.000000631 -0.000001856 12 6 -0.000000166 -0.000001833 0.000001340 13 6 0.000000063 -0.000000214 -0.000000131 14 6 0.000000600 0.000001029 -0.000003086 15 6 0.000000415 -0.000001030 -0.000001721 16 6 0.000000215 -0.000001735 -0.000000563 17 6 -0.000000150 0.000001404 0.000000130 18 6 0.000000359 -0.000000669 -0.000001336 19 6 0.000000239 -0.000001703 -0.000000711 20 6 -0.000000107 0.000001502 0.000000041 21 6 -0.000000597 -0.000002847 0.000003702 22 6 0.000000513 -0.000002459 -0.000001664 23 6 0.000000098 -0.000000054 -0.000000389 24 6 0.000000167 0.000000492 -0.000000987 25 6 -0.000000972 -0.000000473 0.000005257 26 6 0.000000238 -0.000000198 -0.000001038 27 6 -0.000000031 0.000002332 -0.000000569 28 6 0.000000098 0.000000910 -0.000000713 29 6 -0.000000162 0.000003459 -0.000000229 30 6 -0.000000095 0.000002746 -0.000000273 31 6 -0.000000341 0.000003869 0.000000107 32 1 0.000000638 -0.000001812 -0.000002380 33 1 -0.000000253 -0.000001625 0.000001648 34 1 0.000000043 -0.000003160 0.000000791 35 1 0.000000413 0.000002197 -0.000002588 36 1 0.000000598 0.000001334 -0.000003184 37 1 0.000000910 0.000000721 -0.000004422 38 1 -0.000000506 0.000001443 0.000001899 39 1 -0.000000277 0.000002602 0.000000474 40 1 0.000000420 -0.000002917 -0.000001012 41 1 -0.000000236 0.000002763 0.000000242 42 1 -0.000000386 -0.000004209 0.000003096 43 1 0.000000588 -0.000003412 -0.000001688 44 1 -0.000001383 0.000000436 0.000006208 45 1 0.000000401 -0.000001616 -0.000001344 46 1 -0.000000076 0.000002870 -0.000000552 47 1 0.000000124 0.000000354 -0.000000723 48 1 -0.000000347 0.000004872 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000068 RMS 0.000000011 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= -1.86D-11 DEPred=-2.45D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 Eigenvalues --- 0.00095 0.00237 0.00328 0.00344 0.00629 Eigenvalues --- 0.00859 0.00992 0.01296 0.01481 0.01601 Eigenvalues --- 0.01768 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02189 0.02205 0.02232 0.02236 Eigenvalues --- 0.02248 0.02255 0.02261 0.02285 0.02288 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02517 Eigenvalues --- 0.02547 0.02780 0.02866 0.03293 0.04080 Eigenvalues --- 0.04933 0.05116 0.05250 0.05496 0.05661 Eigenvalues --- 0.05688 0.05749 0.06015 0.06546 0.06704 Eigenvalues --- 0.07500 0.08263 0.08618 0.09403 0.12477 Eigenvalues --- 0.14694 0.15196 0.15507 0.15905 0.15991 Eigenvalues --- 0.16001 0.16002 0.16007 0.16011 0.16023 Eigenvalues --- 0.16031 0.16080 0.16105 0.16588 0.17416 Eigenvalues --- 0.18100 0.20006 0.20602 0.21925 0.22192 Eigenvalues --- 0.22634 0.22816 0.23067 0.23997 0.24026 Eigenvalues --- 0.24264 0.24580 0.24759 0.24989 0.25057 Eigenvalues --- 0.25200 0.25887 0.26895 0.27139 0.27967 Eigenvalues --- 0.28772 0.29533 0.30054 0.30716 0.32506 Eigenvalues --- 0.33370 0.33632 0.34281 0.34699 0.34981 Eigenvalues --- 0.35029 0.35059 0.35357 0.35543 0.35810 Eigenvalues --- 0.35936 0.35950 0.35985 0.36019 0.36073 Eigenvalues --- 0.36158 0.36367 0.36508 0.36590 0.36856 Eigenvalues --- 0.37648 0.41478 0.42443 0.42797 0.43095 Eigenvalues --- 0.43798 0.44841 0.45645 0.46414 0.47025 Eigenvalues --- 0.47277 0.47568 0.47959 0.48230 0.48443 Eigenvalues --- 0.48838 0.49765 0.50402 0.51447 0.52774 Eigenvalues --- 0.53620 0.53838 0.56135 0.57010 0.61886 Eigenvalues --- 0.65673 0.66330 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.52039485D-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: 0.91507 0.08493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 -0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 -0.00000 0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 -0.00000 0.00000 -0.00000 2.10902 A73 2.07362 0.00000 -0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 -0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 -0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 0.00000 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0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.099829D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564379 2.599752 2 9 0 -3.557552 -0.955298 1.729930 3 9 0 -6.923242 -0.957194 -1.512704 4 8 0 -0.782802 0.323091 -1.210245 5 7 0 -2.190548 1.985939 0.815593 6 7 0 1.565209 -1.041313 0.233672 7 7 0 -1.982719 2.729265 -0.292257 8 7 0 -3.806385 3.454610 0.811063 9 7 0 8.667090 0.760905 -1.745555 10 6 0 -1.503990 -0.181540 -0.113307 11 6 0 -0.863008 -1.542945 0.272751 12 6 0 -1.380969 0.814012 1.059724 13 6 0 -2.968601 -0.394069 -0.487072 14 6 0 -0.774515 -2.470681 -0.935638 15 6 0 0.493457 -1.360923 0.887028 16 6 0 -3.929610 -0.773154 0.442980 17 6 0 -3.407207 -0.213272 -1.795955 18 6 0 2.658375 -0.932556 1.061921 19 6 0 -5.260545 -0.969098 0.133826 20 6 0 -4.733944 -0.399385 -2.159471 21 6 0 -3.286351 2.421597 1.449603 22 6 0 2.399052 -1.179724 2.382778 23 6 0 -5.637133 -0.774506 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976774 3.597028 -0.247081 26 6 0 5.120963 -0.528582 1.253766 27 6 0 4.037070 -0.265609 -0.881585 28 6 0 6.333039 -0.185201 0.687658 29 6 0 5.244446 0.078393 -1.459394 30 6 0 6.401138 0.120776 -0.675782 31 6 0 7.651164 0.474090 -1.265737 32 1 0 -1.516321 -1.984647 1.025805 33 1 0 -0.338649 1.115816 1.145258 34 1 0 -1.705261 0.377022 1.998949 35 1 0 -0.101529 -2.047655 -1.677051 36 1 0 -1.756195 -2.607071 -1.386123 37 1 0 -0.393825 -3.444347 -0.632700 38 1 0 -1.026849 1.259199 -1.300692 39 1 0 -2.679461 0.074647 -2.539644 40 1 0 -5.971754 -1.258826 0.891608 41 1 0 -5.066906 -0.258257 -3.176692 42 1 0 -3.653777 1.967945 2.354795 43 1 0 3.073766 -1.158460 3.221046 44 1 0 -3.098787 4.356364 -1.001125 45 1 0 5.086002 -0.768570 2.306827 46 1 0 3.137351 -0.299977 -1.477265 47 1 0 7.227825 -0.154608 1.292055 48 1 0 5.298336 0.314888 -2.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518642 4.240065 6.279779 0.000000 5 N 4.941220 3.369805 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666643 3.075654 4.858868 7 N 5.852269 4.488356 6.283966 2.841157 1.350206 8 N 7.008611 4.511488 5.880366 4.799391 2.183562 9 N 9.328481 12.824438 15.686444 9.475161 11.222677 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543386 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140885 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921526 4.310578 5.664834 19 C 6.520939 2.334078 2.340035 4.850408 4.315313 20 C 7.351553 4.101265 2.349997 4.127290 4.583627 21 C 5.785904 3.399346 5.780871 4.212633 1.338862 22 C 1.710311 5.996475 10.105912 5.029161 5.791539 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066794 5.110362 6.666143 25 C 6.972026 4.996954 6.157706 4.057076 2.083995 26 C 4.692373 8.702037 12.365272 6.453769 7.744224 27 C 4.963141 8.060643 11.000229 4.866800 6.836162 28 C 6.063411 9.975128 13.459813 7.382113 8.796690 29 C 6.277318 9.418890 12.211795 6.037356 8.005838 30 C 6.748412 10.301499 13.394087 7.206634 8.917404 31 C 8.171193 11.689845 14.646599 8.435499 10.172360 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236830 3.872039 7.397229 2.524694 2.072516 34 H 3.184701 2.297484 6.429554 3.339576 2.055346 35 H 4.386817 4.974420 6.910274 2.510474 5.181424 36 H 4.820695 3.960180 5.425541 3.092617 5.111943 37 H 3.909466 4.667607 7.042274 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938970 2.573574 2.603272 5.817686 4.983151 41 H 8.298902 5.180632 2.589083 4.749572 5.408160 42 H 5.648175 2.990830 5.848366 4.863904 2.123796 43 H 2.442502 6.799932 11.062959 6.058419 6.586839 44 H 7.925251 5.990232 6.566739 4.655621 3.121582 45 H 4.421345 8.664797 12.603425 6.928519 7.922075 46 H 4.892422 7.452333 10.082099 3.978330 6.234510 47 H 6.760323 10.823918 14.448651 8.405941 9.670301 48 H 7.097915 9.901290 12.328183 6.218947 8.363600 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927257 13.014604 0.000000 10 C 3.206180 2.955332 4.401940 10.344240 0.000000 11 C 2.479799 4.452501 5.824844 10.010197 1.553488 12 C 3.578346 2.420361 3.594055 10.432445 1.543457 13 C 4.636144 3.281026 4.147212 11.760402 1.526419 14 C 2.980720 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074051 4.245546 12.877106 2.557947 17 C 5.434147 3.598444 4.517659 12.113637 2.540579 18 C 1.375804 6.064857 7.816859 6.845027 4.389814 19 C 6.826866 4.960198 4.705573 14.159943 3.846170 20 C 6.768939 4.565542 4.953556 13.457537 3.829731 21 C 6.083409 2.197314 1.321092 12.484057 3.520770 22 C 2.309352 6.452590 7.902835 7.752256 4.739256 23 C 7.345175 5.140466 5.021249 14.397391 4.310279 24 C 2.448507 6.838677 8.751090 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077607 4.057655 26 C 3.734551 7.966559 9.785671 4.820137 6.773429 27 C 2.820569 6.749403 8.844483 4.820504 5.594700 28 C 4.865309 8.866013 10.773643 3.501919 7.877854 29 C 4.202024 7.785965 9.923274 3.501742 6.886284 30 C 5.056062 8.788650 10.840604 2.586256 7.930877 31 C 6.448528 9.942091 12.019652 1.159566 9.250664 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018091 2.715259 4.196050 9.464994 2.150613 34 H 3.977921 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317471 7.084603 9.207681 2.809729 36 H 4.013360 5.452003 6.765714 10.959805 2.750794 37 H 3.219160 6.383884 7.831068 10.051008 3.485419 38 H 3.790170 2.022801 4.123732 9.716926 1.926986 39 H 5.191712 3.547280 4.890945 11.394987 2.708223 40 H 7.568751 5.763575 5.187657 15.010985 4.704393 41 H 7.498581 5.172761 5.592538 13.845920 4.699424 42 H 6.386910 3.221634 2.148621 13.041226 3.915789 43 H 3.348711 7.281877 8.626987 7.722458 5.747010 44 H 7.239648 2.096558 2.144267 12.325476 4.891234 45 H 4.094917 8.304029 9.957264 5.620078 7.044831 46 H 2.438958 6.065943 8.218810 5.636973 4.839055 47 H 5.828520 9.780639 11.619450 3.483780 8.844228 48 H 4.828578 7.985674 10.188114 3.483552 7.229980 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993954 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641938 8.275849 6.581938 4.716048 27 C 5.193731 5.855716 7.017946 5.293073 4.109124 28 C 7.334761 7.787348 9.377853 7.640408 5.960100 29 C 6.552104 7.126235 8.283887 6.557439 5.490831 30 C 7.512356 8.003358 9.385771 7.633687 6.287965 31 C 8.884059 9.332885 10.683606 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718288 3.897202 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334654 6.773592 8.533625 6.910602 4.843365 46 H 4.539868 5.300236 6.186436 4.506441 3.702116 47 H 8.272125 8.666230 10.353248 8.623472 6.853536 48 H 7.012096 7.590828 8.540837 6.864719 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182199 6.836696 4.138299 4.804048 22 C 6.631747 7.218620 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083565 25 C 4.525767 4.135537 7.347484 5.119590 4.766151 26 C 9.090108 9.062555 2.502867 10.451030 10.430056 27 C 8.091975 7.500405 2.474437 9.379317 8.864625 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407841 8.663108 3.750576 10.676630 10.014322 30 C 10.429529 9.877753 4.258802 11.740448 11.245530 31 C 11.772410 11.092392 5.685471 13.067279 12.447996 32 H 2.762492 3.830867 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782407 4.045057 5.572970 4.940525 36 H 3.381213 2.936678 5.318397 4.156160 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842457 4.895570 4.994730 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353318 4.695448 7.065953 4.017539 5.210528 43 H 7.544095 8.250253 2.210294 8.889742 9.512438 44 H 5.393297 4.648489 8.085404 5.858485 5.160683 45 H 9.206259 9.448586 2.733140 10.574175 10.794232 46 H 7.338471 6.552886 2.660271 8.577178 7.901428 47 H 11.206778 11.074437 4.640910 12.568384 12.452183 48 H 9.750473 8.750908 4.615154 10.960833 10.063857 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761441 8.801052 0.000000 24 C 7.896505 2.531827 9.738159 0.000000 25 C 2.087154 7.657221 5.202266 8.122704 0.000000 26 C 8.912062 3.017856 11.033334 1.399102 9.211219 27 C 8.141745 3.764940 9.692263 1.398723 8.032221 28 C 9.995430 4.397586 12.129768 2.417553 10.092156 29 C 9.312753 4.943826 10.918455 2.418304 9.024354 30 C 10.181281 5.202190 12.082163 2.792497 10.010662 31 C 11.436568 6.605410 13.347085 4.219186 11.124004 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.781001 6.088313 4.662175 3.880042 34 H 2.642331 4.406378 5.187465 5.937628 4.126722 35 H 6.316112 4.846485 5.701579 4.826160 6.494174 36 H 5.972456 5.788611 4.296659 6.344202 6.424802 37 H 6.863818 4.692738 5.909573 5.329492 7.510079 38 H 3.744415 5.590447 5.040292 5.599652 3.221452 39 H 4.668038 7.182964 3.362981 7.318971 4.213242 40 H 4.590018 8.502954 2.156413 9.959693 5.817717 41 H 5.635122 9.354001 2.137026 9.740807 5.273945 42 H 1.077115 6.822415 4.895918 8.238587 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441066 44 H 3.128030 8.504429 5.727309 8.732709 1.077061 45 H 9.000461 2.719286 11.276695 2.156617 9.517838 46 H 7.565544 4.027279 8.792235 2.139469 7.354082 47 H 10.826336 5.055452 13.115518 3.397027 10.980782 48 H 9.686626 5.882196 11.069698 3.398080 9.185887 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702911 5.016308 6.812743 6.247513 7.052023 34 H 6.926237 6.456378 8.163936 7.768381 8.540114 35 H 6.178325 4.575637 7.103820 5.757336 6.927432 36 H 7.654048 6.268886 8.694926 7.498405 8.630632 37 H 6.517157 5.458860 7.590526 6.699495 7.673557 38 H 6.893259 5.305088 7.759367 6.383466 7.540657 39 H 8.694853 6.926523 9.576437 7.997203 9.270026 40 H 11.122625 10.213092 12.353226 11.537700 12.547847 41 H 11.112818 9.388821 12.037329 10.458797 11.743690 42 H 9.189178 8.637827 10.351420 9.863916 10.662915 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824028 8.502787 10.603638 9.387257 10.406471 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370294 3.318742 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544966 3.482256 3.454438 39 H 10.416535 4.278552 4.487977 4.651808 3.448763 40 H 13.901115 4.516160 6.118425 4.701613 6.455989 41 H 12.881669 5.766112 6.551621 6.204152 5.486879 42 H 11.964178 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154665 4.596281 5.166268 5.904618 44 H 11.432564 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834511 5.858924 6.894086 6.664669 46 H 4.584586 5.546182 4.578720 5.999440 3.685734 47 H 2.667728 8.937563 7.673791 8.976768 8.131338 48 H 2.667347 8.015278 6.767117 8.330932 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609109 2.381027 0.000000 40 H 4.977625 6.181691 5.966466 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337547 4.233909 43 H 6.830300 5.665759 6.565533 8.234422 9.341187 44 H 7.102127 8.264602 3.738329 4.569024 6.585342 45 H 7.989595 6.769720 7.381936 9.192481 11.158726 46 H 5.410895 4.803078 4.450029 5.924887 9.460800 47 H 9.690193 8.521538 8.767031 10.624914 13.251737 48 H 7.718305 7.075659 6.509021 7.981460 11.877592 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392880 7.468911 0.000000 44 H 5.468209 4.156292 9.291954 0.000000 45 H 11.550365 9.158305 2.244305 10.207755 0.000000 46 H 8.378522 8.120811 4.776522 7.797284 4.282076 47 H 13.082082 11.137501 4.688810 11.499847 2.448289 48 H 10.402323 10.322804 6.323704 9.440787 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010465183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612303689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3317 2914. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000636 -0.000003228 -0.000002020 2 9 0.000000428 -0.000003344 -0.000000753 3 9 0.000000164 0.000000021 -0.000000499 4 8 -0.000000240 0.000001370 0.000000624 5 7 -0.000000375 -0.000001720 0.000002771 6 7 0.000000331 0.000000167 -0.000001384 7 7 -0.000000858 -0.000000027 0.000003958 8 7 -0.000000842 -0.000001988 0.000005130 9 7 -0.000000350 0.000004839 0.000000352 10 6 0.000000090 -0.000000276 0.000000021 11 6 0.000000458 -0.000000621 -0.000001856 12 6 -0.000000151 -0.000001863 0.000001359 13 6 0.000000128 -0.000000179 -0.000000164 14 6 0.000000604 0.000001014 -0.000003092 15 6 0.000000417 -0.000001081 -0.000001717 16 6 0.000000166 -0.000001750 -0.000000494 17 6 -0.000000214 0.000001402 0.000000044 18 6 0.000000350 -0.000000621 -0.000001346 19 6 0.000000195 -0.000001699 -0.000000731 20 6 -0.000000104 0.000001489 0.000000081 21 6 -0.000000811 -0.000002873 0.000003711 22 6 0.000000549 -0.000002525 -0.000001691 23 6 0.000000092 -0.000000043 -0.000000463 24 6 0.000000166 0.000000494 -0.000000970 25 6 -0.000001112 -0.000000838 0.000005135 26 6 0.000000227 -0.000000190 -0.000001050 27 6 -0.000000035 0.000002317 -0.000000564 28 6 0.000000085 0.000000929 -0.000000726 29 6 -0.000000138 0.000003444 -0.000000216 30 6 -0.000000045 0.000002758 -0.000000290 31 6 -0.000000436 0.000003846 0.000000144 32 1 0.000000619 -0.000001813 -0.000002365 33 1 -0.000000248 -0.000001630 0.000001647 34 1 0.000000024 -0.000003175 0.000000812 35 1 0.000000414 0.000002201 -0.000002587 36 1 0.000000592 0.000001334 -0.000003188 37 1 0.000000906 0.000000724 -0.000004420 38 1 -0.000000520 0.000001435 0.000001914 39 1 -0.000000270 0.000002599 0.000000485 40 1 0.000000423 -0.000002914 -0.000001002 41 1 -0.000000226 0.000002760 0.000000260 42 1 -0.000000402 -0.000004231 0.000003141 43 1 0.000000594 -0.000003420 -0.000001688 44 1 -0.000001375 0.000000425 0.000006231 45 1 0.000000398 -0.000001605 -0.000001342 46 1 -0.000000072 0.000002859 -0.000000556 47 1 0.000000117 0.000000366 -0.000000718 48 1 -0.000000349 0.000004861 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 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 0.000000206 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00098 0.00240 0.00325 0.00362 0.00631 Eigenvalues --- 0.00856 0.00991 0.01295 0.01480 0.01602 Eigenvalues --- 0.01757 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02210 0.02232 0.02236 Eigenvalues --- 0.02248 0.02255 0.02262 0.02285 0.02287 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02517 Eigenvalues --- 0.02547 0.02797 0.02862 0.03281 0.04083 Eigenvalues --- 0.04930 0.05150 0.05244 0.05481 0.05634 Eigenvalues --- 0.05681 0.05748 0.06006 0.06551 0.06694 Eigenvalues --- 0.07509 0.08270 0.08585 0.09409 0.12412 Eigenvalues --- 0.14804 0.15175 0.15491 0.15932 0.15991 Eigenvalues --- 0.16000 0.16002 0.16008 0.16011 0.16023 Eigenvalues --- 0.16032 0.16079 0.16111 0.16564 0.17415 Eigenvalues --- 0.18143 0.19981 0.20572 0.21923 0.22173 Eigenvalues --- 0.22642 0.22891 0.23056 0.24032 0.24086 Eigenvalues --- 0.24293 0.24590 0.24758 0.24989 0.25057 Eigenvalues --- 0.25199 0.25894 0.27070 0.27155 0.27959 Eigenvalues --- 0.28750 0.29519 0.30033 0.30794 0.32599 Eigenvalues --- 0.33330 0.33626 0.34299 0.34665 0.34980 Eigenvalues --- 0.35027 0.35060 0.35345 0.35526 0.35812 Eigenvalues --- 0.35936 0.35949 0.35983 0.36020 0.36069 Eigenvalues --- 0.36158 0.36356 0.36507 0.36591 0.36837 Eigenvalues --- 0.37509 0.41515 0.42409 0.42801 0.43098 Eigenvalues --- 0.43788 0.44851 0.45668 0.46357 0.47001 Eigenvalues --- 0.47319 0.47558 0.48033 0.48227 0.48453 Eigenvalues --- 0.48817 0.49727 0.50327 0.51291 0.52840 Eigenvalues --- 0.53598 0.53881 0.56203 0.57004 0.61924 Eigenvalues --- 0.65617 0.66396 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.71586158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.84058850D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 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 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.802196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746737 -1.564401 2.599737 2 9 0 -3.557545 -0.955300 1.729931 3 9 0 -6.923252 -0.957179 -1.512685 4 8 0 -0.782807 0.323090 -1.210256 5 7 0 -2.190538 1.985935 0.815595 6 7 0 1.565208 -1.041315 0.233663 7 7 0 -1.982717 2.729261 -0.292255 8 7 0 -3.806370 3.454613 0.811082 9 7 0 8.667094 0.760916 -1.745536 10 6 0 -1.503991 -0.181543 -0.113316 11 6 0 -0.863010 -1.542951 0.272735 12 6 0 -1.380961 0.814005 1.059718 13 6 0 -2.968604 -0.394068 -0.487073 14 6 0 -0.774518 -2.470680 -0.935658 15 6 0 0.493455 -1.360933 0.887014 16 6 0 -3.929609 -0.773152 0.442983 17 6 0 -3.407216 -0.213266 -1.795953 18 6 0 2.658372 -0.932562 1.061915 19 6 0 -5.260546 -0.969091 0.133836 20 6 0 -4.733956 -0.399375 -2.159462 21 6 0 -3.286334 2.421596 1.449616 22 6 0 2.399047 -1.179742 2.382769 23 6 0 -5.637141 -0.774495 -1.182887 24 6 0 3.955784 -0.572924 0.480536 25 6 0 -2.976768 3.597027 -0.247070 26 6 0 5.120949 -0.528528 1.253781 27 6 0 4.037082 -0.265658 -0.881596 28 6 0 6.333026 -0.185145 0.687677 29 6 0 5.244461 0.078346 -1.459401 30 6 0 6.401140 0.120781 -0.675773 31 6 0 7.651167 0.474098 -1.265722 32 1 0 -1.516323 -1.984655 1.025787 33 1 0 -0.338640 1.115806 1.145247 34 1 0 -1.705248 0.377014 1.998944 35 1 0 -0.101530 -2.047653 -1.677068 36 1 0 -1.756198 -2.607066 -1.386145 37 1 0 -0.393831 -3.444350 -0.632725 38 1 0 -1.026853 1.259198 -1.300699 39 1 0 -2.679474 0.074652 -2.539645 40 1 0 -5.971752 -1.258820 0.891621 41 1 0 -5.066923 -0.258244 -3.176681 42 1 0 -3.653755 1.967944 2.354811 43 1 0 3.073759 -1.158487 3.221038 44 1 0 -3.098785 4.356365 -1.001112 45 1 0 5.085977 -0.768473 2.306851 46 1 0 3.137373 -0.300065 -1.477289 47 1 0 7.227802 -0.154510 1.292087 48 1 0 5.298360 0.314802 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724074 4.673601 0.000000 4 O 4.518647 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337491 8.666646 3.075658 4.858860 7 N 5.852271 4.488353 6.283962 2.841156 1.350206 8 N 7.008607 4.511489 5.880370 4.799393 2.183562 9 N 9.328481 12.824433 15.686458 9.475170 11.222667 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829608 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140891 6.358504 2.807245 4.993338 15 C 1.743265 4.157601 7.805710 2.977132 4.290739 16 C 5.210171 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251750 9.921526 4.310584 5.664824 19 C 6.520929 2.334078 2.340035 4.850408 4.315313 20 C 7.351548 4.101265 2.349997 4.127290 4.583628 21 C 5.785898 3.399347 5.780875 4.212635 1.338862 22 C 1.710311 5.996462 10.105907 5.029167 5.791532 23 C 7.462312 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626094 11.066798 5.110368 6.666131 25 C 6.972027 4.996951 6.157703 4.057075 2.083995 26 C 4.692372 8.702017 12.365268 6.453764 7.744184 27 C 4.963143 8.060648 11.000246 4.866824 6.836182 28 C 6.063410 9.975110 13.459812 7.382109 8.796653 29 C 6.277319 9.418894 12.211813 6.037378 8.005855 30 C 6.748412 10.301493 13.394097 7.206642 8.917394 31 C 8.171194 11.689839 14.646612 8.435508 10.172350 32 H 2.788436 2.392065 6.060893 3.296001 4.032906 33 H 3.236834 3.872039 7.397228 2.524693 2.072516 34 H 3.184694 2.297484 6.429554 3.339576 2.055346 35 H 4.386816 4.974426 6.910286 2.510473 5.181424 36 H 4.820694 3.960190 5.425550 3.092610 5.111943 37 H 3.909465 4.667611 7.042278 3.831246 5.900320 38 H 5.131446 4.526932 6.302760 0.971616 2.522104 39 H 6.390514 4.478961 4.486533 2.329451 3.892261 40 H 6.938958 2.573574 2.603272 5.817686 4.983150 41 H 8.298898 5.180632 2.589083 4.749572 5.408160 42 H 5.648166 2.990834 5.848374 4.863906 2.123796 43 H 2.442501 6.799918 11.062951 6.058427 6.586833 44 H 7.925253 5.990229 6.566735 4.655621 3.121582 45 H 4.421344 8.664768 12.603414 6.928504 7.922012 46 H 4.892425 7.452349 10.082124 3.978371 6.234561 47 H 6.760321 10.823894 14.448646 8.405931 9.670248 48 H 7.097917 9.901301 12.328209 6.218978 8.363636 6 7 8 9 10 6 N 0.000000 7 N 5.203999 0.000000 8 N 7.028558 2.251488 0.000000 9 N 7.589602 10.927254 13.014592 0.000000 10 C 3.206178 2.955331 4.401942 10.344242 0.000000 11 C 2.479799 4.452500 5.824846 10.010200 1.553487 12 C 3.578336 2.420361 3.594056 10.432435 1.543457 13 C 4.636145 3.281023 4.147216 11.760408 1.526419 14 C 2.980724 5.377091 6.881303 10.012151 2.539395 15 C 1.295252 4.924610 6.456294 8.845391 2.526145 16 C 5.505337 4.074047 4.245548 12.877108 2.557947 17 C 5.434152 3.598441 4.517665 12.113652 2.540580 18 C 1.375804 6.064852 7.816847 6.845027 4.389813 19 C 6.826866 4.960195 4.705577 14.159948 3.846170 20 C 6.768943 4.565539 4.953562 13.457554 3.829731 21 C 6.083400 2.197314 1.321092 12.484042 3.520772 22 C 2.309352 6.452590 7.902825 7.752256 4.739255 23 C 7.345177 5.140462 5.021254 14.397403 4.310279 24 C 2.448508 6.838671 8.751077 5.378752 5.505904 25 C 6.509599 1.320302 1.352112 12.077602 4.057655 26 C 3.734553 7.966523 9.785623 4.820137 6.773417 27 C 2.820569 6.749433 8.844507 4.820504 5.594713 28 C 4.865311 8.865981 10.773598 3.501919 7.877845 29 C 4.202024 7.785992 9.923296 3.501742 6.886296 30 C 5.056063 8.788646 10.840591 2.586256 7.930879 31 C 6.448529 9.942088 12.019639 1.159566 9.250666 32 H 3.318612 4.916886 5.905595 10.905063 2.132820 33 H 3.018078 2.715261 4.196050 9.464979 2.150613 34 H 3.977909 3.295398 3.911182 11.034220 2.194113 35 H 2.727933 5.317469 7.084607 9.207688 2.809730 36 H 4.013363 5.451999 6.765719 10.959812 2.750793 37 H 3.219167 6.383882 7.831071 10.051019 3.485419 38 H 3.790172 2.022800 4.123733 9.716933 1.926986 39 H 5.191718 3.547278 4.890951 11.395007 2.708223 40 H 7.568750 5.763571 5.187660 15.010988 4.704393 41 H 7.498587 5.172758 5.592545 13.845942 4.699424 42 H 6.386899 3.221635 2.148621 13.041207 3.915792 43 H 3.348711 7.281879 8.626978 7.722458 5.747010 44 H 7.239644 2.096558 2.144267 12.325476 4.891233 45 H 4.094920 8.303970 9.957188 5.620078 7.044811 46 H 2.438956 6.066007 8.218869 5.636973 4.839083 47 H 5.828522 9.780590 11.619384 3.483780 8.844213 48 H 4.828578 7.985724 10.188161 3.483552 7.230001 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054106 0.000000 15 C 1.500155 2.876389 3.848220 2.482223 0.000000 16 C 3.166323 3.065132 1.390050 3.838860 4.483987 17 C 3.538435 3.649090 1.392206 3.573112 4.871415 18 C 3.659987 4.400763 5.861075 4.259206 2.213810 19 C 4.436996 4.368967 2.443190 4.850055 5.816300 20 C 4.712491 4.803955 2.431744 4.633050 6.126290 21 C 4.793243 2.523255 3.432154 5.994424 5.376881 22 C 3.901945 4.473696 6.137178 4.769695 2.429278 23 C 5.049919 5.066327 2.783876 5.155896 6.497122 24 C 4.919848 5.544355 6.993955 5.289881 3.574060 25 C 5.581895 3.464031 3.998313 6.491621 6.157107 26 C 6.148111 6.641904 8.275840 6.581955 4.716049 27 C 5.193733 5.855729 7.017961 5.293066 4.109124 28 C 7.334763 7.787318 9.377847 7.640424 5.960101 29 C 6.552106 7.126245 8.283902 6.557435 5.490832 30 C 7.512359 8.003348 9.385775 7.633694 6.287966 31 C 8.884061 9.332875 10.683611 8.931564 7.696392 32 H 1.090417 2.802138 2.632078 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169297 2.625509 34 H 2.715774 1.085481 2.893254 4.193746 3.015152 35 H 2.153209 4.161253 3.517179 1.086993 2.720314 36 H 2.163795 4.222176 2.678735 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727179 38 H 3.217853 2.427994 2.676877 3.756185 3.736644 39 H 3.718288 3.897203 2.125170 3.560948 4.885731 40 H 5.153930 5.039863 3.415770 5.640815 6.466015 41 H 5.587650 5.716915 3.413998 5.323702 6.974765 42 H 4.944661 2.859096 3.758302 6.230455 5.516810 43 H 4.933401 5.329781 7.130539 5.814569 3.485201 44 H 6.436094 4.443676 4.779937 7.212146 7.011184 45 H 6.334657 6.773542 8.533608 6.910628 4.843367 46 H 4.539869 5.300273 6.186463 4.506420 3.702116 47 H 8.272127 8.666189 10.353237 8.623493 6.853537 48 H 7.012097 7.590852 8.540859 6.864707 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618910 6.743601 0.000000 19 C 1.380347 2.780321 7.973200 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410796 4.182204 6.836682 4.138303 4.804053 22 C 6.631739 7.218621 1.368577 7.985702 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888024 7.715279 1.466499 9.231353 9.083572 25 C 4.525765 4.135537 7.347477 5.119587 4.766150 26 C 9.090095 9.062553 2.502867 10.451020 10.430055 27 C 8.091985 7.500425 2.474437 9.379329 8.864645 28 C 10.282378 10.051942 3.768524 11.633238 11.429356 29 C 9.407851 8.663130 3.750576 10.676642 10.014344 30 C 10.429530 9.877765 4.258803 11.740451 11.245543 31 C 11.772411 11.092405 5.685472 13.067283 12.448011 32 H 2.762489 3.830864 4.305379 3.980722 4.797091 33 H 4.117814 4.453454 3.631093 5.440120 5.704005 34 H 2.948165 4.200758 4.651257 4.234474 5.202710 35 H 4.557758 3.782416 4.045060 5.572981 4.940536 36 H 3.381222 2.936678 5.318400 4.156171 3.786682 37 H 4.560062 4.568751 4.300793 5.513568 5.517198 38 H 3.949286 2.842456 4.895573 4.994729 4.151018 39 H 3.343304 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637967 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391506 1.079593 42 H 3.353325 4.695455 7.065936 4.017547 5.210537 43 H 7.544086 8.250254 2.210294 8.889732 9.512436 44 H 5.393294 4.648487 8.085399 5.858481 5.160680 45 H 9.206238 9.448576 2.733141 10.574156 10.794224 46 H 7.338493 6.552917 2.660272 8.577200 7.901458 47 H 11.206762 11.074433 4.640909 12.568370 12.452181 48 H 9.750491 8.750938 4.615154 10.960854 10.063887 21 22 23 24 25 21 C 0.000000 22 C 6.794407 0.000000 23 C 4.761445 8.801047 0.000000 24 C 7.896489 2.531827 9.738163 0.000000 25 C 2.087154 7.657217 5.202263 8.122696 0.000000 26 C 8.912014 3.017854 11.033329 1.399103 9.211178 27 C 8.141763 3.764942 9.692279 1.398723 8.032251 28 C 9.995386 4.397585 12.129767 2.417553 10.092119 29 C 9.312769 4.943828 10.918473 2.418304 9.024382 30 C 10.181266 5.202190 12.082172 2.792497 10.010656 31 C 11.436553 6.605410 13.347096 4.219186 11.123999 32 H 4.767349 4.221304 4.829479 5.677521 5.908320 33 H 3.238307 3.780996 6.088313 4.662159 3.880043 34 H 2.642331 4.406365 5.187465 5.937611 4.126721 35 H 6.316116 4.846486 5.701590 4.826166 6.494175 36 H 5.972461 5.788611 4.296667 6.344207 6.424800 37 H 6.863821 4.692741 5.909577 5.329501 7.510079 38 H 3.744416 5.590452 5.040292 5.599656 3.221451 39 H 4.668043 7.182968 3.362981 7.318982 4.213242 40 H 4.590020 8.502943 2.156413 9.959689 5.817714 41 H 5.635127 9.354002 2.137026 9.740817 5.273944 42 H 1.077115 6.822398 4.895926 8.238567 3.143566 43 H 7.510374 1.076282 9.768407 2.937890 8.441065 44 H 3.128030 8.504428 5.727305 8.732704 1.077061 45 H 9.000388 2.719283 11.276682 2.156618 9.517771 46 H 7.565595 4.027282 8.792260 2.139469 7.354148 47 H 10.826274 5.055449 13.115511 3.397027 10.980724 48 H 9.686662 5.882198 11.069724 3.398080 9.185941 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702870 5.016321 6.812707 6.247522 7.052008 34 H 6.926200 6.456384 8.163902 7.768385 8.540099 35 H 6.178341 4.575630 7.103835 5.757331 6.927439 36 H 7.654063 6.268880 8.694940 7.498401 8.630639 37 H 6.517186 5.458847 7.590553 6.699486 7.673567 38 H 6.893243 5.305118 7.759355 6.383492 7.540663 39 H 8.694855 6.926547 9.576443 7.997229 9.270042 40 H 11.122612 10.213101 12.353215 11.537709 12.547847 41 H 11.112821 9.388844 12.037336 10.458823 11.743708 42 H 9.189127 8.637840 10.351373 9.863925 10.662895 43 H 2.908252 4.307753 4.241242 5.305488 5.281394 44 H 9.823989 8.502822 10.603603 9.387291 10.406468 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370280 3.318745 0.000000 34 H 9.910095 2.561290 1.772633 0.000000 35 H 8.162888 3.051399 4.246075 4.686575 0.000000 36 H 9.899827 2.502469 4.719872 4.512887 1.770736 37 H 8.970892 2.478176 4.894818 4.821650 1.768291 38 H 8.713532 4.021779 2.544966 3.482256 3.454438 39 H 10.416553 4.278548 4.487977 4.651809 3.448770 40 H 13.901117 4.516158 6.118425 4.701613 6.455999 41 H 12.881689 5.766108 6.551621 6.204152 5.486890 42 H 11.964158 4.685932 3.630312 2.540546 6.708156 43 H 6.614303 5.154662 4.596279 5.166255 5.904618 44 H 11.432563 6.842591 4.767230 5.174700 7.102950 45 H 4.570280 6.834515 5.858865 6.894033 6.664693 46 H 4.584586 5.546181 4.578761 5.999467 3.685711 47 H 2.667728 8.937566 7.673742 8.976723 8.131358 48 H 2.667347 8.015277 6.767140 8.330947 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935383 4.792731 0.000000 39 H 3.061799 4.609108 2.381027 0.000000 40 H 4.977638 6.181696 5.966465 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206946 6.988947 4.556938 5.337553 4.233915 43 H 6.830300 5.665760 6.565541 8.234427 9.341173 44 H 7.102123 8.264601 3.738328 4.569023 6.585338 45 H 7.989618 6.769765 7.381907 9.192475 11.158704 46 H 5.410877 4.803042 4.450086 5.924923 9.460819 47 H 9.690212 8.521575 8.767009 10.624914 13.251721 48 H 7.718294 7.075637 6.509064 7.981495 11.877609 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392880 7.468893 0.000000 44 H 5.468207 4.156292 9.291956 0.000000 45 H 11.550361 9.158230 2.244297 10.207689 0.000000 46 H 8.378553 8.120853 4.776526 7.797356 4.282076 47 H 13.082084 11.137436 4.688805 11.499790 2.448288 48 H 10.402358 10.322833 6.323707 9.440849 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011323464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613161998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000717 -0.000003306 -0.000001990 2 9 0.000000385 -0.000003322 -0.000000940 3 9 0.000000056 0.000000002 -0.000000557 4 8 -0.000000167 0.000001345 0.000000632 5 7 -0.000000843 -0.000001809 0.000003284 6 7 0.000000215 0.000000036 -0.000001478 7 7 -0.000000763 -0.000000415 0.000003994 8 7 -0.000001078 -0.000002539 0.000005049 9 7 -0.000000430 0.000004799 0.000000375 10 6 -0.000000087 -0.000000252 0.000000039 11 6 0.000000430 -0.000000684 -0.000001841 12 6 -0.000000218 -0.000001720 0.000001302 13 6 -0.000000114 -0.000000293 -0.000000016 14 6 0.000000587 0.000001039 -0.000003109 15 6 0.000000455 -0.000000935 -0.000001730 16 6 0.000000295 -0.000001694 -0.000000687 17 6 0.000000003 0.000001397 0.000000306 18 6 0.000000259 -0.000000724 -0.000001307 19 6 0.000000437 -0.000001691 -0.000000604 20 6 -0.000000107 0.000001524 -0.000000069 21 6 -0.000000241 -0.000002829 0.000003574 22 6 0.000000494 -0.000002410 -0.000001570 23 6 0.000000034 -0.000000089 -0.000000285 24 6 0.000000224 0.000000500 -0.000001007 25 6 -0.000001137 -0.000000064 0.000005208 26 6 0.000000324 -0.000000206 -0.000000944 27 6 0.000000004 0.000002391 -0.000000722 28 6 0.000000116 0.000000893 -0.000000716 29 6 -0.000000172 0.000003466 -0.000000203 30 6 -0.000000155 0.000002731 -0.000000303 31 6 -0.000000271 0.000003908 0.000000094 32 1 0.000000655 -0.000001820 -0.000002405 33 1 -0.000000245 -0.000001626 0.000001675 34 1 0.000000065 -0.000003126 0.000000711 35 1 0.000000410 0.000002190 -0.000002585 36 1 0.000000620 0.000001339 -0.000003171 37 1 0.000000910 0.000000723 -0.000004423 38 1 -0.000000509 0.000001434 0.000001871 39 1 -0.000000276 0.000002613 0.000000450 40 1 0.000000404 -0.000002917 -0.000001031 41 1 -0.000000259 0.000002769 0.000000190 42 1 -0.000000329 -0.000004129 0.000002940 43 1 0.000000605 -0.000003416 -0.000001691 44 1 -0.000001371 0.000000449 0.000006171 45 1 0.000000381 -0.000001625 -0.000001340 46 1 -0.000000083 0.000002877 -0.000000530 47 1 0.000000128 0.000000339 -0.000000713 48 1 -0.000000356 0.000004877 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 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 0.000000360 RMS 0.000000055 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= -1.64D-11 DEPred=-7.80D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00099 0.00239 0.00325 0.00349 0.00630 Eigenvalues --- 0.00848 0.00994 0.01299 0.01488 0.01603 Eigenvalues --- 0.01770 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02210 0.02233 0.02236 Eigenvalues --- 0.02247 0.02255 0.02261 0.02285 0.02290 Eigenvalues --- 0.02307 0.02317 0.02321 0.02335 0.02518 Eigenvalues --- 0.02547 0.02792 0.02888 0.03285 0.04084 Eigenvalues --- 0.04937 0.05105 0.05250 0.05497 0.05666 Eigenvalues --- 0.05701 0.05749 0.06022 0.06545 0.06714 Eigenvalues --- 0.07534 0.08270 0.08573 0.09398 0.12463 Eigenvalues --- 0.14806 0.15176 0.15490 0.15930 0.15991 Eigenvalues --- 0.16000 0.16002 0.16008 0.16011 0.16024 Eigenvalues --- 0.16033 0.16082 0.16112 0.16570 0.17430 Eigenvalues --- 0.18154 0.19966 0.20618 0.21897 0.22149 Eigenvalues --- 0.22636 0.22851 0.23056 0.23989 0.24114 Eigenvalues --- 0.24296 0.24604 0.24760 0.24987 0.25056 Eigenvalues --- 0.25194 0.25888 0.27059 0.27168 0.27958 Eigenvalues --- 0.28739 0.29534 0.30021 0.30755 0.32650 Eigenvalues --- 0.33285 0.33670 0.34256 0.34674 0.34979 Eigenvalues --- 0.35032 0.35060 0.35345 0.35528 0.35814 Eigenvalues --- 0.35934 0.35948 0.35980 0.36021 0.36074 Eigenvalues --- 0.36156 0.36384 0.36522 0.36600 0.36811 Eigenvalues --- 0.37580 0.41503 0.42345 0.42808 0.43094 Eigenvalues --- 0.43790 0.44853 0.45707 0.46395 0.47020 Eigenvalues --- 0.47267 0.47545 0.48007 0.48235 0.48440 Eigenvalues --- 0.48883 0.49696 0.50387 0.51334 0.52902 Eigenvalues --- 0.53628 0.53869 0.56187 0.56982 0.61933 Eigenvalues --- 0.65595 0.66381 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.49030932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.86882922D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 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D102 0.00737 -0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13391 D105 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13458 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.813956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564377 2.599759 2 9 0 -3.557552 -0.955290 1.729933 3 9 0 -6.923241 -0.957198 -1.512702 4 8 0 -0.782799 0.323084 -1.210245 5 7 0 -2.190545 1.985942 0.815585 6 7 0 1.565208 -1.041315 0.233677 7 7 0 -1.982712 2.729265 -0.292266 8 7 0 -3.806385 3.454610 0.811042 9 7 0 8.667082 0.760919 -1.745557 10 6 0 -1.503989 -0.181542 -0.113306 11 6 0 -0.863009 -1.542947 0.272758 12 6 0 -1.380968 0.814015 1.059721 13 6 0 -2.968600 -0.394071 -0.487071 14 6 0 -0.774517 -2.470686 -0.935627 15 6 0 0.493456 -1.360923 0.887034 16 6 0 -3.929609 -0.773151 0.442982 17 6 0 -3.407205 -0.213279 -1.795954 18 6 0 2.658375 -0.932558 1.061925 19 6 0 -5.260544 -0.969096 0.133829 20 6 0 -4.733942 -0.399393 -2.159470 21 6 0 -3.286353 2.421600 1.449588 22 6 0 2.399053 -1.179725 2.382782 23 6 0 -5.637131 -0.774509 -1.182897 24 6 0 3.955785 -0.572925 0.480539 25 6 0 -2.976768 3.597028 -0.247098 26 6 0 5.120970 -0.528620 1.253758 27 6 0 4.037059 -0.265569 -0.881575 28 6 0 6.333044 -0.185236 0.687649 29 6 0 5.244434 0.078437 -1.459385 30 6 0 6.401133 0.120783 -0.675782 31 6 0 7.651157 0.474100 -1.265738 32 1 0 -1.516323 -1.984644 1.025814 33 1 0 -0.338648 1.115818 1.145254 34 1 0 -1.705260 0.377031 1.998949 35 1 0 -0.101531 -2.047664 -1.677042 36 1 0 -1.756197 -2.607078 -1.386111 37 1 0 -0.393827 -3.444352 -0.632686 38 1 0 -1.026843 1.259192 -1.300695 39 1 0 -2.679458 0.074636 -2.539644 40 1 0 -5.971753 -1.258821 0.891612 41 1 0 -5.066904 -0.258269 -3.176692 42 1 0 -3.653783 1.967949 2.354779 43 1 0 3.073768 -1.158457 3.221050 44 1 0 -3.098778 4.356362 -1.001144 45 1 0 5.086016 -0.768643 2.306811 46 1 0 3.137333 -0.299909 -1.477247 47 1 0 7.227837 -0.154673 1.292037 48 1 0 5.298316 0.314964 -2.512154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433344 0.000000 3 F 8.724085 4.673601 0.000000 4 O 4.518644 4.240063 6.279779 0.000000 5 N 4.941226 3.369805 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666642 3.075652 4.858867 7 N 5.852273 4.488357 6.283971 2.841158 1.350206 8 N 7.008618 4.511485 5.880359 4.799388 2.183562 9 N 9.328480 12.824433 15.686437 9.475153 11.222665 10 C 3.786654 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344870 2.384912 3.809209 12 C 3.543391 2.883946 6.361709 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140884 6.358495 2.807247 4.993337 15 C 1.743266 4.157605 7.805711 2.977127 4.290743 16 C 5.210182 1.351978 3.580559 3.719852 3.282647 17 C 6.197019 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921525 4.310577 5.664835 19 C 6.520941 2.334078 2.340035 4.850408 4.315314 20 C 7.351555 4.101264 2.349997 4.127290 4.583627 21 C 5.785912 3.399342 5.780864 4.212630 1.338861 22 C 1.710311 5.996476 10.105913 5.029161 5.791543 23 C 7.462321 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066791 5.110358 6.666141 25 C 6.972032 4.996954 6.157708 4.057075 2.083995 26 C 4.692374 8.702042 12.365274 6.453775 7.744242 27 C 4.963141 8.060633 11.000220 4.866782 6.836133 28 C 6.063411 9.975131 13.459813 7.382115 8.796702 29 C 6.277317 9.418880 12.211785 6.037339 8.005809 30 C 6.748412 10.301495 13.394081 7.206626 8.917395 31 C 8.171193 11.689840 14.646593 8.435491 10.172349 32 H 2.788440 2.392064 6.060897 3.296002 4.032906 33 H 3.236836 3.872038 7.397228 2.524693 2.072516 34 H 3.184707 2.297484 6.429555 3.339576 2.055346 35 H 4.386817 4.974418 6.910271 2.510473 5.181423 36 H 4.820695 3.960179 5.425538 3.092618 5.111943 37 H 3.909464 4.667607 7.042272 3.831246 5.900320 38 H 5.131442 4.526933 6.302764 0.971616 2.522104 39 H 6.390515 4.478960 4.486533 2.329452 3.892260 40 H 6.938972 2.573574 2.603272 5.817686 4.983152 41 H 8.298903 5.180632 2.589083 4.749572 5.408160 42 H 5.648184 2.990822 5.848353 4.863900 2.123795 43 H 2.442502 6.799934 11.062960 6.058419 6.586843 44 H 7.925256 5.990233 6.566743 4.655621 3.121583 45 H 4.421346 8.664808 12.603431 6.928531 7.922111 46 H 4.892421 7.452316 10.082085 3.978297 6.234460 47 H 6.760324 10.823925 14.448654 8.405948 9.670324 48 H 7.097914 9.901274 12.328168 6.218922 8.363555 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589600 10.927239 13.014590 0.000000 10 C 3.206178 2.955334 4.401937 10.344233 0.000000 11 C 2.479798 4.452503 5.824842 10.010196 1.553488 12 C 3.578345 2.420361 3.594055 10.432436 1.543457 13 C 4.636143 3.281029 4.147207 11.760395 1.526419 14 C 2.980720 5.377094 6.881295 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526145 16 C 5.505337 4.074054 4.245541 12.877100 2.557946 17 C 5.434145 3.598448 4.517653 12.113629 2.540580 18 C 1.375804 6.064855 7.816861 6.845026 4.389814 19 C 6.826864 4.960203 4.705568 14.159937 3.846170 20 C 6.768937 4.565546 4.953548 13.457529 3.829731 21 C 6.083409 2.197314 1.321092 12.484046 3.520767 22 C 2.309352 6.452592 7.902841 7.752256 4.739258 23 C 7.345173 5.140471 5.021242 14.397384 4.310279 24 C 2.448507 6.838672 8.751089 5.378751 5.505902 25 C 6.509601 1.320303 1.352112 12.077588 4.057655 26 C 3.734550 7.966574 9.785693 4.820136 6.773434 27 C 2.820570 6.749367 8.844451 4.820504 5.594686 28 C 4.865308 8.866022 10.773659 3.501918 7.877857 29 C 4.202024 7.785929 9.923241 3.501742 6.886271 30 C 5.056061 8.788636 10.840594 2.586256 7.930872 31 C 6.448527 9.942075 12.019640 1.159566 9.250658 32 H 3.318612 4.916889 5.905591 10.905061 2.132821 33 H 3.018090 2.715257 4.196051 9.464984 2.150613 34 H 3.977920 3.295398 3.911182 11.034227 2.194113 35 H 2.727930 5.317471 7.084598 9.207682 2.809728 36 H 4.013360 5.452005 6.765709 10.959807 2.750794 37 H 3.219160 6.383885 7.831065 10.051013 3.485419 38 H 3.790166 2.022802 4.123730 9.716911 1.926986 39 H 5.191710 3.547284 4.890939 11.394979 2.708223 40 H 7.568750 5.763579 5.187653 15.010980 4.704392 41 H 7.498579 5.172766 5.592530 13.845911 4.699424 42 H 6.386910 3.221634 2.148621 13.041219 3.915784 43 H 3.348711 7.281878 8.626994 7.722458 5.747012 44 H 7.239645 2.096558 2.144267 12.325454 4.891234 45 H 4.094914 8.304064 9.957309 5.620078 7.044843 46 H 2.438959 6.065883 8.218754 5.636973 4.839031 47 H 5.828518 9.780661 11.619481 3.483779 8.844235 48 H 4.828579 7.985619 10.188061 3.483552 7.229961 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876394 3.848220 2.482222 0.000000 16 C 3.166322 3.065132 1.390049 3.838853 4.483989 17 C 3.538435 3.649089 1.392206 3.573107 4.871413 18 C 3.659987 4.400774 5.861075 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712491 4.803955 2.431744 4.633043 6.126289 21 C 4.793240 2.523255 3.432144 5.994417 5.376886 22 C 3.901946 4.473707 6.137183 4.769693 2.429279 23 C 5.049918 5.066327 2.783876 5.155888 6.497122 24 C 4.919846 5.544365 6.993952 5.289876 3.574059 25 C 5.581896 3.464031 3.998315 6.491620 6.157108 26 C 6.148107 6.641951 8.275853 6.581930 4.716047 27 C 5.193731 5.855694 7.017934 5.293083 4.109124 28 C 7.334759 7.787357 9.377855 7.640402 5.960099 29 C 6.552103 7.126214 8.283875 6.557448 5.490831 30 C 7.512355 8.003352 9.385765 7.633688 6.287964 31 C 8.884057 9.332877 10.683599 8.931558 7.696390 32 H 1.090417 2.802136 2.632081 2.152617 2.108910 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893254 4.193746 3.015160 35 H 2.153209 4.161254 3.517170 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676880 3.756187 3.736639 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153928 5.039863 3.415770 5.640805 6.466017 41 H 5.587650 5.716914 3.413998 5.323696 6.974763 42 H 4.944656 2.859095 3.758287 6.230444 5.516816 43 H 4.933403 5.329790 7.130543 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212147 7.011184 45 H 6.334652 6.773620 8.533635 6.910587 4.843363 46 H 4.539868 5.300196 6.186416 4.506462 3.702116 47 H 8.272123 8.666248 10.353254 8.623461 6.853536 48 H 7.012096 7.590795 8.540819 6.864735 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410787 4.182193 6.836698 4.138293 4.804041 22 C 6.631749 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715270 1.466499 9.231353 9.083562 25 C 4.525768 4.135537 7.347484 5.119592 4.766152 26 C 9.090112 9.062558 2.502867 10.451033 10.430058 27 C 8.091964 7.500392 2.474436 9.379308 8.864614 28 C 10.282391 10.051941 3.768524 11.633247 11.429354 29 C 9.407830 8.663096 3.750576 10.676620 10.014311 30 C 10.429524 9.877746 4.258802 11.740444 11.245524 31 C 11.772404 11.092384 5.685471 13.067273 12.447989 32 H 2.762491 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200758 4.651273 4.234474 5.202710 35 H 4.557747 3.782405 4.045056 5.572968 4.940522 36 H 3.381211 2.936677 5.318397 4.156158 3.786676 37 H 4.560057 4.568749 4.300785 5.513562 5.517195 38 H 3.949288 2.842459 4.895567 4.994732 4.151021 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353308 4.695438 7.065957 4.017528 5.210517 43 H 7.544097 8.250254 2.210294 8.889743 9.512439 44 H 5.393300 4.648491 8.085403 5.858489 5.160686 45 H 9.206268 9.448593 2.733139 10.574183 10.794238 46 H 7.338454 6.552866 2.660271 8.577163 7.901411 47 H 11.206784 11.074441 4.640909 12.568388 12.452186 48 H 9.750457 8.750889 4.615153 10.960819 10.063840 21 22 23 24 25 21 C 0.000000 22 C 6.794427 0.000000 23 C 4.761433 8.801053 0.000000 24 C 7.896505 2.531827 9.738157 0.000000 25 C 2.087154 7.657224 5.202267 8.122699 0.000000 26 C 8.912083 3.017857 11.033336 1.399102 9.211237 27 C 8.141717 3.764939 9.692253 1.398723 8.032184 28 C 9.995446 4.397587 12.129769 2.417553 10.092168 29 C 9.312725 4.943825 10.918444 2.418304 9.024316 30 C 10.181274 5.202190 12.082157 2.792497 10.010648 31 C 11.436559 6.605409 13.347079 4.219185 11.123987 32 H 4.767345 4.221307 4.829482 5.677520 5.908322 33 H 3.238309 3.781005 6.088313 4.662172 3.880041 34 H 2.642331 4.406382 5.187466 5.937626 4.126722 35 H 6.316108 4.846485 5.701577 4.826160 6.494172 36 H 5.972450 5.788610 4.296656 6.344202 6.424801 37 H 6.863815 4.692736 5.909571 5.329492 7.510079 38 H 3.744413 5.590446 5.040295 5.599645 3.221451 39 H 4.668033 7.182965 3.362981 7.318968 4.213242 40 H 4.590012 8.502955 2.156413 9.959691 5.817719 41 H 5.635115 9.354002 2.137026 9.740804 5.273945 42 H 1.077114 6.822424 4.895906 8.238589 3.143566 43 H 7.510394 1.076282 9.768415 2.937890 8.441070 44 H 3.128030 8.504432 5.727312 8.732703 1.077061 45 H 9.000502 2.719288 11.276701 2.156617 9.517878 46 H 7.565495 4.027277 8.792219 2.139469 7.354020 47 H 10.826365 5.055453 13.115522 3.397026 10.980808 48 H 9.686580 5.882195 11.069683 3.398080 9.185828 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702927 5.016281 6.812754 6.247488 7.052015 34 H 6.926249 6.456359 8.163944 7.768363 8.540109 35 H 6.178317 4.575648 7.103813 5.757345 6.927433 36 H 7.654040 6.268894 8.694920 7.498413 8.630633 37 H 6.517143 5.458879 7.590516 6.699512 7.673560 38 H 6.893266 5.305060 7.759370 6.383438 7.540645 39 H 8.694855 6.926510 9.576438 7.997190 9.270019 40 H 11.122628 10.213083 12.353227 11.537690 12.547842 41 H 11.112819 9.388810 12.037328 10.458786 11.743683 42 H 9.189200 8.637803 10.351437 9.863892 10.662911 43 H 2.908258 4.307749 4.241246 5.305485 5.281393 44 H 9.824047 8.502747 10.603650 9.387215 10.406455 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370285 3.318743 0.000000 34 H 9.910103 2.561288 1.772633 0.000000 35 H 8.162882 3.051399 4.246081 4.686576 0.000000 36 H 9.899822 2.502468 4.719875 4.512885 1.770736 37 H 8.970886 2.478177 4.894821 4.821651 1.768291 38 H 8.713511 4.021779 2.544963 3.482256 3.454437 39 H 10.416527 4.278552 4.487976 4.651809 3.448760 40 H 13.901110 4.516159 6.118425 4.701614 6.455986 41 H 12.881661 5.766112 6.551621 6.204152 5.486876 42 H 11.964172 4.685924 3.630317 2.540547 6.708146 43 H 6.614303 5.154665 4.596285 5.166271 5.904618 44 H 11.432544 6.842593 4.767228 5.174700 7.102948 45 H 4.570281 6.834508 5.858958 6.894112 6.664655 46 H 4.584586 5.546184 4.578673 5.999408 3.685758 47 H 2.667728 8.937561 7.673812 8.976784 8.131327 48 H 2.667347 8.015280 6.767079 8.330904 5.952963 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935391 4.792731 0.000000 39 H 3.061803 4.609108 2.381030 0.000000 40 H 4.977623 6.181689 5.966468 4.938707 0.000000 41 H 4.436649 6.201672 4.705756 2.493301 4.286134 42 H 6.206929 6.988938 4.556933 5.337539 4.233897 43 H 6.830300 5.665757 6.565532 8.234423 9.341188 44 H 7.102127 8.264602 3.738329 4.569024 6.585346 45 H 7.989581 6.769693 7.381955 9.192488 11.158733 46 H 5.410913 4.803114 4.449981 5.924866 9.460785 47 H 9.690183 8.521521 8.767041 10.624917 13.251742 48 H 7.718319 7.075687 6.508981 7.981440 11.877578 41 42 43 44 45 41 H 0.000000 42 H 6.127815 0.000000 43 H 10.392880 7.468921 0.000000 44 H 5.468212 4.156292 9.291957 0.000000 45 H 11.550371 9.158348 2.244311 10.207796 0.000000 46 H 8.378505 8.120768 4.776519 7.797218 4.282076 47 H 13.082084 11.137531 4.688812 11.499873 2.448289 48 H 10.402306 10.322765 6.323702 9.440722 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4014034247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3615872677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2496 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3370 3113. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000512 -0.000003248 -0.000002129 2 9 0.000000363 -0.000003331 -0.000000810 3 9 0.000000194 0.000000021 -0.000000475 4 8 -0.000000222 0.000001405 0.000000605 5 7 -0.000000445 -0.000001753 0.000002665 6 7 0.000000344 0.000000238 -0.000001282 7 7 -0.000000661 0.000000055 0.000003959 8 7 -0.000000762 -0.000001931 0.000005233 9 7 -0.000000406 0.000004828 0.000000342 10 6 0.000000139 -0.000000307 -0.000000023 11 6 0.000000403 -0.000000475 -0.000001760 12 6 -0.000000123 -0.000001786 0.000001403 13 6 0.000000052 -0.000000151 -0.000000273 14 6 0.000000637 0.000000890 -0.000003173 15 6 0.000000508 -0.000001099 -0.000001689 16 6 0.000000151 -0.000001807 -0.000000317 17 6 -0.000000172 0.000001407 0.000000098 18 6 0.000000245 -0.000000673 -0.000001455 19 6 0.000000315 -0.000001699 -0.000000633 20 6 -0.000000125 0.000001479 0.000000076 21 6 -0.000000789 -0.000002921 0.000003750 22 6 0.000000607 -0.000002515 -0.000001610 23 6 0.000000028 -0.000000018 -0.000000653 24 6 0.000000278 0.000000514 -0.000000911 25 6 -0.000001288 -0.000000960 0.000005095 26 6 0.000000215 -0.000000191 -0.000001058 27 6 -0.000000055 0.000002317 -0.000000687 28 6 -0.000000010 0.000000883 -0.000000507 29 6 -0.000000229 0.000003402 -0.000000196 30 6 -0.000000104 0.000002785 -0.000000429 31 6 -0.000000265 0.000003868 0.000000133 32 1 0.000000636 -0.000001805 -0.000002356 33 1 -0.000000255 -0.000001633 0.000001680 34 1 0.000000012 -0.000003237 0.000000776 35 1 0.000000412 0.000002207 -0.000002586 36 1 0.000000619 0.000001340 -0.000003170 37 1 0.000000894 0.000000740 -0.000004424 38 1 -0.000000560 0.000001397 0.000001927 39 1 -0.000000270 0.000002614 0.000000505 40 1 0.000000389 -0.000002925 -0.000000997 41 1 -0.000000237 0.000002762 0.000000269 42 1 -0.000000442 -0.000004219 0.000003136 43 1 0.000000617 -0.000003386 -0.000001690 44 1 -0.000001343 0.000000419 0.000006224 45 1 0.000000418 -0.000001587 -0.000001378 46 1 -0.000000051 0.000002845 -0.000000531 47 1 0.000000163 0.000000384 -0.000000709 48 1 -0.000000338 0.000004857 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 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 0.000000229 RMS 0.000000059 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= 3.46D-11 DEPred=-1.81D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00107 0.00225 0.00318 0.00357 0.00631 Eigenvalues --- 0.00857 0.00995 0.01304 0.01488 0.01603 Eigenvalues --- 0.01761 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02212 0.02232 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02290 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02518 Eigenvalues --- 0.02547 0.02795 0.02896 0.03296 0.04084 Eigenvalues --- 0.04935 0.05184 0.05245 0.05480 0.05652 Eigenvalues --- 0.05682 0.05747 0.06014 0.06560 0.06722 Eigenvalues --- 0.07534 0.08292 0.08514 0.09414 0.12463 Eigenvalues --- 0.14809 0.15188 0.15497 0.15932 0.15991 Eigenvalues --- 0.16000 0.16002 0.16008 0.16011 0.16023 Eigenvalues --- 0.16033 0.16082 0.16113 0.16540 0.17440 Eigenvalues --- 0.18173 0.20025 0.20591 0.21930 0.22186 Eigenvalues --- 0.22635 0.22899 0.23052 0.24019 0.24080 Eigenvalues --- 0.24316 0.24612 0.24763 0.24988 0.25061 Eigenvalues --- 0.25195 0.25877 0.27092 0.27135 0.27954 Eigenvalues --- 0.28748 0.29527 0.30037 0.30837 0.32667 Eigenvalues --- 0.33360 0.33629 0.34294 0.34685 0.34979 Eigenvalues --- 0.35032 0.35060 0.35341 0.35533 0.35823 Eigenvalues --- 0.35935 0.35952 0.35983 0.36020 0.36072 Eigenvalues --- 0.36158 0.36378 0.36522 0.36604 0.36832 Eigenvalues --- 0.37609 0.41492 0.42383 0.42794 0.43101 Eigenvalues --- 0.43794 0.44871 0.45789 0.46385 0.47023 Eigenvalues --- 0.47263 0.47583 0.47998 0.48239 0.48439 Eigenvalues --- 0.48914 0.49683 0.50398 0.51348 0.52870 Eigenvalues --- 0.53600 0.53846 0.56137 0.56967 0.61945 Eigenvalues --- 0.65555 0.66293 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.40452002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40149 0.59851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 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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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.364653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599750 2 9 0 -3.557551 -0.955303 1.729928 3 9 0 -6.923243 -0.957193 -1.512704 4 8 0 -0.782803 0.323096 -1.210244 5 7 0 -2.190551 1.985938 0.815598 6 7 0 1.565210 -1.041313 0.233669 7 7 0 -1.982723 2.729266 -0.292250 8 7 0 -3.806389 3.454608 0.811072 9 7 0 8.667095 0.760895 -1.745554 10 6 0 -1.503991 -0.181538 -0.113308 11 6 0 -0.863007 -1.542944 0.272747 12 6 0 -1.380971 0.814011 1.059726 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774514 -2.470677 -0.935644 15 6 0 0.493457 -1.360921 0.887024 16 6 0 -3.929609 -0.773156 0.442978 17 6 0 -3.407208 -0.213268 -1.795955 18 6 0 2.658375 -0.932555 1.061919 19 6 0 -5.260544 -0.969100 0.133825 20 6 0 -4.733945 -0.399381 -2.159470 21 6 0 -3.286354 2.421594 1.449609 22 6 0 2.399051 -1.179722 2.382776 23 6 0 -5.637133 -0.774505 -1.182899 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976779 3.597028 -0.247073 26 6 0 5.120961 -0.528563 1.253770 27 6 0 4.037076 -0.265629 -0.881591 28 6 0 6.333037 -0.185185 0.687662 29 6 0 5.244454 0.078370 -1.459400 30 6 0 6.401141 0.120771 -0.675782 31 6 0 7.651168 0.474082 -1.265736 32 1 0 -1.516320 -1.984648 1.025800 33 1 0 -0.338651 1.115816 1.145261 34 1 0 -1.705262 0.377019 1.998950 35 1 0 -0.101528 -2.047649 -1.677056 36 1 0 -1.756194 -2.607067 -1.386129 37 1 0 -0.393823 -3.444343 -0.632708 38 1 0 -1.026851 1.259203 -1.300689 39 1 0 -2.679463 0.074654 -2.539643 40 1 0 -5.971753 -1.258832 0.891606 41 1 0 -5.066908 -0.258250 -3.176691 42 1 0 -3.653780 1.967939 2.354801 43 1 0 3.073765 -1.158458 3.221044 44 1 0 -3.098793 4.356366 -1.001115 45 1 0 5.085995 -0.768534 2.306834 46 1 0 3.137360 -0.300011 -1.477275 47 1 0 7.227820 -0.154578 1.292063 48 1 0 5.298347 0.314849 -2.512179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518640 4.240064 6.279779 0.000000 5 N 4.941216 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075656 4.858871 7 N 5.852265 4.488356 6.283966 2.841158 1.350206 8 N 7.008606 4.511489 5.880366 4.799392 2.183562 9 N 9.328481 12.824441 15.686449 9.475167 11.222687 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310579 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101264 2.349997 4.127290 4.583626 21 C 5.785899 3.399347 5.780870 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029160 5.791537 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110364 6.666147 25 C 6.972022 4.996954 6.157705 4.057076 2.083995 26 C 4.692373 8.702034 12.365271 6.453767 7.744218 27 C 4.963142 8.060648 11.000234 4.866811 6.836179 28 C 6.063411 9.975126 13.459813 7.382112 8.796687 29 C 6.277318 9.418895 12.211800 6.037366 8.005856 30 C 6.748412 10.301502 13.394090 7.206638 8.917412 31 C 8.171193 11.689848 14.646603 8.435505 10.172369 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236826 3.872039 7.397228 2.524694 2.072516 34 H 3.184697 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974420 6.910274 2.510474 5.181424 36 H 4.820697 3.960180 5.425541 3.092617 5.111943 37 H 3.909469 4.667606 7.042274 3.831247 5.900320 38 H 5.131438 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938968 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408159 42 H 5.648171 2.990831 5.848365 4.863904 2.123795 43 H 2.442501 6.799930 11.062958 6.058418 6.586836 44 H 7.925247 5.990232 6.566738 4.655622 3.121582 45 H 4.421345 8.664791 12.603422 6.928513 7.922059 46 H 4.892424 7.452342 10.082106 3.978347 6.234538 47 H 6.760322 10.823915 14.448650 8.405938 9.670292 48 H 7.097916 9.901297 12.328191 6.218962 8.363625 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589601 10.927269 13.014616 0.000000 10 C 3.206181 2.955332 4.401940 10.344244 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578348 2.420361 3.594055 10.432451 1.543457 13 C 4.636145 3.281026 4.147212 11.760406 1.526419 14 C 2.980719 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074051 4.245546 12.877109 2.557947 17 C 5.434149 3.598443 4.517659 12.113642 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826866 4.960198 4.705574 14.159946 3.846170 20 C 6.768940 4.565541 4.953555 13.457542 3.829731 21 C 6.083412 2.197314 1.321092 12.484067 3.520770 22 C 2.309352 6.452588 7.902832 7.752256 4.739255 23 C 7.345176 5.140465 5.021249 14.397395 4.310279 24 C 2.448508 6.838682 8.751094 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077620 4.057655 26 C 3.734552 7.966552 9.785663 4.820137 6.773427 27 C 2.820570 6.749423 8.844502 4.820504 5.594708 28 C 4.865310 8.866009 10.773639 3.501918 7.877853 29 C 4.202024 7.785986 9.923295 3.501742 6.886292 30 C 5.056063 8.788659 10.840612 2.586256 7.930881 31 C 6.448529 9.942102 12.019662 1.159566 9.250668 32 H 3.318611 4.916887 5.905593 10.905061 2.132821 33 H 3.018094 2.715259 4.196050 9.465001 2.150613 34 H 3.977922 3.295398 3.911182 11.034240 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452003 6.765714 10.959804 2.750794 37 H 3.219158 6.383884 7.831069 10.051005 3.485419 38 H 3.790173 2.022802 4.123733 9.716933 1.926986 39 H 5.191713 3.547279 4.890945 11.394993 2.708223 40 H 7.568752 5.763575 5.187658 15.010988 4.704393 41 H 7.498582 5.172760 5.592537 13.845925 4.699424 42 H 6.386912 3.221634 2.148621 13.041235 3.915789 43 H 3.348711 7.281875 8.626984 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325490 4.891234 45 H 4.094918 8.304012 9.957245 5.620078 7.044825 46 H 2.438958 6.065975 8.218841 5.636973 4.839068 47 H 5.828520 9.780629 11.619438 3.483780 8.844225 48 H 4.828578 7.985704 10.188145 3.483552 7.229992 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633045 6.126290 21 C 4.793242 2.523255 3.432150 5.994420 5.376885 22 C 3.901946 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544370 6.993956 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641933 8.275847 6.581942 4.716048 27 C 5.193732 5.855729 7.017953 5.293067 4.109124 28 C 7.334761 7.787345 9.377853 7.640411 5.960100 29 C 6.552105 7.126248 8.283894 6.557434 5.490832 30 C 7.512357 8.003364 9.385774 7.633686 6.287965 31 C 8.884059 9.332891 10.683610 8.931556 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329784 7.130541 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773579 8.533620 6.910610 4.843366 46 H 4.539868 5.300258 6.186447 4.506430 3.702116 47 H 8.272125 8.666223 10.353246 8.623476 6.853537 48 H 7.012096 7.590846 8.540847 6.864711 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182198 6.836696 4.138299 4.804047 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083567 25 C 4.525767 4.135536 7.347486 5.119590 4.766150 26 C 9.090106 9.062554 2.502867 10.451028 10.430056 27 C 8.091980 7.500411 2.474437 9.379322 8.864631 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407847 8.663116 3.750576 10.676635 10.014329 30 C 10.429532 9.877757 4.258802 11.740451 11.245534 31 C 11.772413 11.092397 5.685472 13.067282 12.448001 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200757 4.651273 4.234473 5.202709 35 H 4.557749 3.782408 4.045057 5.572970 4.940526 36 H 3.381212 2.936678 5.318397 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517196 38 H 3.949287 2.842457 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353319 4.695448 7.065954 4.017540 5.210528 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648488 8.085405 5.858485 5.160682 45 H 9.206254 9.448582 2.733140 10.574170 10.794229 46 H 7.338481 6.552897 2.660272 8.577186 7.901437 47 H 11.206775 11.074436 4.640910 12.568381 12.452182 48 H 9.750481 8.750918 4.615154 10.960841 10.063866 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761440 8.801051 0.000000 24 C 7.896509 2.531827 9.738161 0.000000 25 C 2.087154 7.657218 5.202265 8.122708 0.000000 26 C 8.912054 3.017855 11.033333 1.399103 9.211212 27 C 8.141762 3.764941 9.692269 1.398724 8.032241 28 C 9.995426 4.397586 12.129769 2.417553 10.092152 29 C 9.312771 4.943827 10.918461 2.418304 9.024376 30 C 10.181288 5.202190 12.082166 2.792497 10.010671 31 C 11.436577 6.605410 13.347089 4.219186 11.124016 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662178 3.880042 34 H 2.642331 4.406376 5.187465 5.937630 4.126722 35 H 6.316112 4.846486 5.701579 4.826160 6.494174 36 H 5.972455 5.788611 4.296659 6.344202 6.424801 37 H 6.863818 4.692740 5.909573 5.329491 7.510079 38 H 3.744416 5.590445 5.040293 5.599655 3.221452 39 H 4.668038 7.182964 3.362981 7.318974 4.213241 40 H 4.590018 8.502953 2.156413 9.959694 5.817717 41 H 5.635121 9.354001 2.137026 9.740809 5.273943 42 H 1.077114 6.822412 4.895918 8.238590 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504427 5.727308 8.732714 1.077061 45 H 9.000443 2.719285 11.276691 2.156617 9.517820 46 H 7.565572 4.027280 8.792243 2.139469 7.354115 47 H 10.826326 5.055451 13.115517 3.397027 10.980771 48 H 9.686652 5.882197 11.069707 3.398080 9.185919 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702904 5.016324 6.812740 6.247529 7.052029 34 H 6.926231 6.456389 8.163933 7.768392 8.540118 35 H 6.178329 4.575632 7.103823 5.757331 6.927431 36 H 7.654051 6.268881 8.694929 7.498400 8.630632 37 H 6.517163 5.458849 7.590530 6.699485 7.673554 38 H 6.893254 5.305103 7.759365 6.383480 7.540663 39 H 8.694852 6.926530 9.576438 7.997212 9.270031 40 H 11.122623 10.213096 12.353225 11.537705 12.547849 41 H 11.112818 9.388827 12.037330 10.458804 11.743694 42 H 9.189170 8.637842 10.351415 9.863932 10.662921 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824021 8.502809 10.603635 9.387281 10.406481 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370301 3.318742 0.000000 34 H 9.910115 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970879 2.478177 4.894821 4.821650 1.768291 38 H 8.713532 4.021779 2.544966 3.482256 3.454438 39 H 10.416540 4.278552 4.487976 4.651808 3.448764 40 H 13.901118 4.516159 6.118425 4.701613 6.455989 41 H 12.881674 5.766113 6.551621 6.204151 5.486880 42 H 11.964186 4.685927 3.630313 2.540547 6.708151 43 H 6.614303 5.154664 4.596279 5.166265 5.904619 44 H 11.432577 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834512 5.858909 6.894074 6.664677 46 H 4.584586 5.546182 4.578746 5.999458 3.685722 47 H 2.667728 8.937564 7.673783 8.976761 8.131343 48 H 2.667347 8.015277 6.767138 8.330947 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061804 4.609109 2.381027 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337546 4.233909 43 H 6.830301 5.665761 6.565532 8.234422 9.341185 44 H 7.102126 8.264602 3.738329 4.569022 6.585342 45 H 7.989602 6.769733 7.381926 9.192477 11.158721 46 H 5.410886 4.803059 4.450054 5.924899 9.460807 47 H 9.690197 8.521546 8.767025 10.624913 13.251734 48 H 7.718298 7.075644 6.509043 7.981472 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468207 4.156292 9.291952 0.000000 45 H 11.550363 9.158288 2.244302 10.207736 0.000000 46 H 8.378531 8.120836 4.776524 7.797319 4.282076 47 H 13.082081 11.137491 4.688808 11.499835 2.448288 48 H 10.402333 10.322827 6.323705 9.440823 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009203026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611041535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2695 1877. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003245 -0.000002046 2 9 0.000000397 -0.000003333 -0.000000828 3 9 0.000000102 0.000000009 -0.000000529 4 8 -0.000000214 0.000001401 0.000000605 5 7 -0.000000529 -0.000001781 0.000002977 6 7 0.000000370 0.000000145 -0.000001420 7 7 -0.000000782 -0.000000240 0.000004028 8 7 -0.000000930 -0.000002106 0.000005005 9 7 -0.000000412 0.000004816 0.000000372 10 6 -0.000000002 -0.000000320 0.000000059 11 6 0.000000402 -0.000000581 -0.000001854 12 6 -0.000000202 -0.000001735 0.000001342 13 6 0.000000014 -0.000000216 -0.000000128 14 6 0.000000603 0.000000993 -0.000003077 15 6 0.000000415 -0.000001073 -0.000001682 16 6 0.000000210 -0.000001736 -0.000000572 17 6 -0.000000085 0.000001399 0.000000192 18 6 0.000000306 -0.000000649 -0.000001315 19 6 0.000000300 -0.000001695 -0.000000688 20 6 -0.000000133 0.000001501 0.000000006 21 6 -0.000000476 -0.000002938 0.000003609 22 6 0.000000537 -0.000002503 -0.000001661 23 6 0.000000106 -0.000000060 -0.000000364 24 6 0.000000155 0.000000500 -0.000001012 25 6 -0.000001240 -0.000000492 0.000005205 26 6 0.000000266 -0.000000205 -0.000001034 27 6 -0.000000039 0.000002342 -0.000000581 28 6 0.000000105 0.000000901 -0.000000687 29 6 -0.000000203 0.000003454 -0.000000228 30 6 -0.000000143 0.000002724 -0.000000232 31 6 -0.000000235 0.000003907 0.000000060 32 1 0.000000638 -0.000001805 -0.000002378 33 1 -0.000000258 -0.000001638 0.000001646 34 1 0.000000051 -0.000003170 0.000000780 35 1 0.000000423 0.000002207 -0.000002598 36 1 0.000000601 0.000001333 -0.000003186 37 1 0.000000911 0.000000720 -0.000004423 38 1 -0.000000510 0.000001423 0.000001895 39 1 -0.000000281 0.000002605 0.000000461 40 1 0.000000415 -0.000002915 -0.000001021 41 1 -0.000000238 0.000002765 0.000000232 42 1 -0.000000407 -0.000004207 0.000003099 43 1 0.000000591 -0.000003407 -0.000001702 44 1 -0.000001363 0.000000422 0.000006214 45 1 0.000000396 -0.000001621 -0.000001337 46 1 -0.000000074 0.000002873 -0.000000543 47 1 0.000000123 0.000000351 -0.000000730 48 1 -0.000000342 0.000004880 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 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 0.000000085 RMS 0.000000019 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= -7.55D-11 DEPred=-2.36D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00100 0.00248 0.00330 0.00356 0.00625 Eigenvalues --- 0.00851 0.00995 0.01306 0.01492 0.01602 Eigenvalues --- 0.01772 0.01875 0.01989 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02232 0.02236 Eigenvalues --- 0.02248 0.02255 0.02261 0.02285 0.02291 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02518 Eigenvalues --- 0.02547 0.02787 0.02894 0.03277 0.04084 Eigenvalues --- 0.04935 0.05132 0.05242 0.05505 0.05667 Eigenvalues --- 0.05705 0.05750 0.06029 0.06554 0.06722 Eigenvalues --- 0.07539 0.08282 0.08555 0.09393 0.12471 Eigenvalues --- 0.14778 0.15146 0.15523 0.15918 0.15991 Eigenvalues --- 0.16001 0.16002 0.16008 0.16011 0.16023 Eigenvalues --- 0.16032 0.16083 0.16112 0.16579 0.17452 Eigenvalues --- 0.18122 0.19984 0.20600 0.21926 0.22181 Eigenvalues --- 0.22621 0.22864 0.23061 0.23996 0.24073 Eigenvalues --- 0.24293 0.24593 0.24765 0.24986 0.25056 Eigenvalues --- 0.25196 0.25884 0.26995 0.27097 0.27949 Eigenvalues --- 0.28739 0.29514 0.30037 0.30812 0.32628 Eigenvalues --- 0.33323 0.33651 0.34244 0.34677 0.34979 Eigenvalues --- 0.35032 0.35059 0.35347 0.35527 0.35817 Eigenvalues --- 0.35937 0.35949 0.35978 0.36021 0.36073 Eigenvalues --- 0.36157 0.36378 0.36519 0.36604 0.36829 Eigenvalues --- 0.37448 0.41479 0.42385 0.42782 0.43100 Eigenvalues --- 0.43794 0.44811 0.45742 0.46412 0.47026 Eigenvalues --- 0.47267 0.47578 0.47975 0.48225 0.48438 Eigenvalues --- 0.48908 0.49706 0.50398 0.51279 0.52838 Eigenvalues --- 0.53608 0.53846 0.56135 0.56968 0.61960 Eigenvalues --- 0.65521 0.66295 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.54491485D-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: 0.73460 0.26540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.831279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564380 2.599752 2 9 0 -3.557552 -0.955297 1.729930 3 9 0 -6.923243 -0.957193 -1.512702 4 8 0 -0.782802 0.323091 -1.210246 5 7 0 -2.190547 1.985939 0.815593 6 7 0 1.565209 -1.041313 0.233672 7 7 0 -1.982719 2.729264 -0.292257 8 7 0 -3.806383 3.454611 0.811065 9 7 0 8.667090 0.760907 -1.745554 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542946 0.272750 12 6 0 -1.380969 0.814012 1.059723 13 6 0 -2.968602 -0.394069 -0.487072 14 6 0 -0.774516 -2.470681 -0.935639 15 6 0 0.493456 -1.360923 0.887027 16 6 0 -3.929610 -0.773153 0.442980 17 6 0 -3.407208 -0.213272 -1.795955 18 6 0 2.658375 -0.932557 1.061921 19 6 0 -5.260545 -0.969097 0.133827 20 6 0 -4.733945 -0.399385 -2.159470 21 6 0 -3.286349 2.421598 1.449604 22 6 0 2.399052 -1.179726 2.382777 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976774 3.597028 -0.247081 26 6 0 5.120963 -0.528579 1.253767 27 6 0 4.037070 -0.265611 -0.881586 28 6 0 6.333038 -0.185198 0.687659 29 6 0 5.244447 0.078392 -1.459394 30 6 0 6.401138 0.120777 -0.675781 31 6 0 7.651164 0.474091 -1.265736 32 1 0 -1.516322 -1.984647 1.025804 33 1 0 -0.338649 1.115815 1.145257 34 1 0 -1.705260 0.377022 1.998948 35 1 0 -0.101529 -2.047656 -1.677052 36 1 0 -1.756195 -2.607071 -1.386124 37 1 0 -0.393826 -3.444348 -0.632701 38 1 0 -1.026849 1.259198 -1.300693 39 1 0 -2.679462 0.074646 -2.539644 40 1 0 -5.971753 -1.258825 0.891609 41 1 0 -5.066908 -0.258257 -3.176691 42 1 0 -3.653775 1.967945 2.354797 43 1 0 3.073765 -1.158462 3.221045 44 1 0 -3.098787 4.356363 -1.001125 45 1 0 5.086001 -0.768565 2.306828 46 1 0 3.137352 -0.299980 -1.477266 47 1 0 7.227824 -0.154604 1.292056 48 1 0 5.298337 0.314885 -2.512171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941220 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858867 7 N 5.852269 4.488355 6.283966 2.841157 1.350206 8 N 7.008610 4.511488 5.880368 4.799392 2.183562 9 N 9.328481 12.824438 15.686445 9.475162 11.222676 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543386 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785903 3.399346 5.780872 4.212634 1.338862 22 C 1.710311 5.996474 10.105912 5.029162 5.791539 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110363 6.666142 25 C 6.972026 4.996952 6.157706 4.057075 2.083995 26 C 4.692373 8.702036 12.365272 6.453769 7.744222 27 C 4.963142 8.060643 11.000230 4.866801 6.836162 28 C 6.063411 9.975127 13.459813 7.382112 8.796688 29 C 6.277318 9.418890 12.211796 6.037357 8.005838 30 C 6.748412 10.301499 13.394087 7.206634 8.917403 31 C 8.171193 11.689844 14.646600 8.435500 10.172359 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236830 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910275 2.510474 5.181424 36 H 4.820695 3.960181 5.425541 3.092616 5.111943 37 H 3.909466 4.667608 7.042274 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648174 2.990830 5.848368 4.863904 2.123795 43 H 2.442502 6.799931 11.062958 6.058420 6.586839 44 H 7.925251 5.990231 6.566739 4.655621 3.121582 45 H 4.421345 8.664795 12.603425 6.928518 7.922072 46 H 4.892422 7.452334 10.082100 3.978331 6.234512 47 H 6.760323 10.823917 14.448651 8.405941 9.670298 48 H 7.097915 9.901290 12.328184 6.218949 8.363600 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927256 13.014602 0.000000 10 C 3.206179 2.955332 4.401940 10.344240 0.000000 11 C 2.479799 4.452501 5.824845 10.010197 1.553488 12 C 3.578345 2.420361 3.594055 10.432443 1.543457 13 C 4.636144 3.281026 4.147213 11.760402 1.526419 14 C 2.980720 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245547 12.877106 2.557947 17 C 5.434148 3.598444 4.517661 12.113638 2.540579 18 C 1.375804 6.064856 7.816858 6.845027 4.389814 19 C 6.826866 4.960198 4.705575 14.159943 3.846170 20 C 6.768939 4.565542 4.953558 13.457538 3.829731 21 C 6.083408 2.197314 1.321092 12.484055 3.520771 22 C 2.309352 6.452591 7.902834 7.752256 4.739256 23 C 7.345175 5.140466 5.021251 14.397391 4.310279 24 C 2.448507 6.838677 8.751089 5.378752 5.505905 25 C 6.509603 1.320303 1.352112 12.077606 4.057655 26 C 3.734552 7.966557 9.785668 4.820137 6.773428 27 C 2.820569 6.749404 8.844483 4.820504 5.594700 28 C 4.865309 8.866011 10.773640 3.501918 7.877854 29 C 4.202024 7.785966 9.923274 3.501742 6.886285 30 C 5.056062 8.788649 10.840602 2.586256 7.930877 31 C 6.448528 9.942090 12.019650 1.159566 9.250664 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018089 2.715259 4.196050 9.464992 2.150613 34 H 3.977919 3.295398 3.911182 11.034233 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013361 5.452003 6.765715 10.959806 2.750794 37 H 3.219161 6.383884 7.831069 10.051010 3.485419 38 H 3.790171 2.022801 4.123733 9.716926 1.926986 39 H 5.191712 3.547280 4.890947 11.394988 2.708223 40 H 7.568751 5.763575 5.187658 15.010985 4.704393 41 H 7.498581 5.172762 5.592541 13.845921 4.699424 42 H 6.386909 3.221634 2.148621 13.041224 3.915789 43 H 3.348711 7.281878 8.626987 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325476 4.891234 45 H 4.094917 8.304026 9.957260 5.620078 7.044830 46 H 2.438958 6.065945 8.218812 5.636973 4.839056 47 H 5.828520 9.780636 11.619445 3.483780 8.844227 48 H 4.828578 7.985676 10.188115 3.483552 7.229981 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544366 6.993954 5.289876 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641936 8.275848 6.581939 4.716048 27 C 5.193731 5.855716 7.017947 5.293073 4.109124 28 C 7.334761 7.787346 9.377853 7.640409 5.960100 29 C 6.552104 7.126235 8.283888 6.557439 5.490832 30 C 7.512357 8.003357 9.385771 7.633687 6.287965 31 C 8.884059 9.332884 10.683606 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334654 6.773589 8.533624 6.910604 4.843365 46 H 4.539868 5.300237 6.186437 4.506441 3.702116 47 H 8.272125 8.666228 10.353248 8.623473 6.853536 48 H 7.012096 7.590828 8.540838 6.864719 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182200 6.836694 4.138300 4.804050 22 C 6.631747 7.218620 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231355 9.083566 25 C 4.525766 4.135537 7.347484 5.119589 4.766151 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091975 7.500406 2.474437 9.379318 8.864626 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407841 8.663110 3.750576 10.676630 10.014324 30 C 10.429529 9.877754 4.258802 11.740448 11.245531 31 C 11.772410 11.092393 5.685471 13.067279 12.447997 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651271 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381213 2.936677 5.318398 4.156161 3.786678 37 H 4.560059 4.568750 4.300787 5.513564 5.517196 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695449 7.065952 4.017541 5.210530 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393296 4.648489 8.085403 5.858484 5.160683 45 H 9.206258 9.448585 2.733140 10.574174 10.794232 46 H 7.338472 6.552887 2.660271 8.577179 7.901429 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750473 8.750909 4.615154 10.960834 10.063858 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761442 8.801052 0.000000 24 C 7.896504 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202265 8.122703 0.000000 26 C 8.912058 3.017856 11.033334 1.399103 9.211217 27 C 8.141745 3.764941 9.692264 1.398724 8.032222 28 C 9.995427 4.397586 12.129768 2.417553 10.092154 29 C 9.312753 4.943826 10.918456 2.418304 9.024355 30 C 10.181279 5.202190 12.082163 2.792497 10.010661 31 C 11.436566 6.605410 13.347086 4.219186 11.124003 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781001 6.088313 4.662173 3.880042 34 H 2.642331 4.406377 5.187465 5.937626 4.126722 35 H 6.316113 4.846485 5.701580 4.826161 6.494174 36 H 5.972456 5.788611 4.296659 6.344203 6.424801 37 H 6.863818 4.692738 5.909573 5.329493 7.510079 38 H 3.744416 5.590448 5.040292 5.599652 3.221452 39 H 4.668040 7.182965 3.362981 7.318972 4.213242 40 H 4.590018 8.502954 2.156412 9.959693 5.817716 41 H 5.635124 9.354001 2.137026 9.740807 5.273945 42 H 1.077115 6.822414 4.895920 8.238585 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441067 44 H 3.128030 8.504429 5.727308 8.732709 1.077061 45 H 9.000456 2.719286 11.276694 2.156617 9.517835 46 H 7.565546 4.027279 8.792236 2.139469 7.354084 47 H 10.826332 5.055452 13.115518 3.397027 10.980779 48 H 9.686626 5.882196 11.069699 3.398080 9.185888 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702908 5.016308 6.812741 6.247513 7.052021 34 H 6.926234 6.456377 8.163933 7.768381 8.540112 35 H 6.178326 4.575637 7.103820 5.757336 6.927432 36 H 7.654048 6.268885 8.694927 7.498405 8.630633 37 H 6.517159 5.458860 7.590528 6.699495 7.673559 38 H 6.893258 5.305090 7.759367 6.383467 7.540657 39 H 8.694853 6.926524 9.576438 7.997205 9.270027 40 H 11.122624 10.213092 12.353225 11.537700 12.547846 41 H 11.112818 9.388822 12.037330 10.458799 11.743691 42 H 9.189174 8.637826 10.351416 9.863915 10.662913 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824026 8.502788 10.603637 9.387258 10.406470 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370293 3.318742 0.000000 34 H 9.910108 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970883 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544966 3.482257 3.454438 39 H 10.416536 4.278551 4.487977 4.651808 3.448763 40 H 13.901115 4.516160 6.118425 4.701613 6.455990 41 H 12.881670 5.766112 6.551621 6.204152 5.486880 42 H 11.964175 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596281 5.166267 5.904618 44 H 11.432563 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834511 5.858921 6.894083 6.664671 46 H 4.584586 5.546182 4.578721 5.999440 3.685734 47 H 2.667728 8.937563 7.673788 8.976765 8.131339 48 H 2.667347 8.015278 6.767117 8.330931 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988943 4.556936 5.337548 4.233910 43 H 6.830300 5.665759 6.565534 8.234423 9.341186 44 H 7.102126 8.264602 3.738329 4.569024 6.585341 45 H 7.989596 6.769722 7.381935 9.192481 11.158724 46 H 5.410894 4.803077 4.450032 5.924889 9.460801 47 H 9.690194 8.521541 8.767030 10.624914 13.251736 48 H 7.718305 7.075659 6.509023 7.981462 11.877593 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392880 7.468910 0.000000 44 H 5.468209 4.156292 9.291955 0.000000 45 H 11.550365 9.158301 2.244305 10.207752 0.000000 46 H 8.378523 8.120812 4.776522 7.797286 4.282076 47 H 13.082082 11.137496 4.688809 11.499844 2.448289 48 H 10.402325 10.322804 6.323704 9.440789 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010686624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612525137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003294 -0.000002012 2 9 0.000000404 -0.000003342 -0.000000817 3 9 0.000000118 0.000000011 -0.000000521 4 8 -0.000000232 0.000001370 0.000000628 5 7 -0.000000510 -0.000001725 0.000002985 6 7 0.000000307 0.000000113 -0.000001383 7 7 -0.000000910 -0.000000245 0.000003874 8 7 -0.000001039 -0.000002283 0.000004957 9 7 -0.000000445 0.000004806 0.000000389 10 6 0.000000028 -0.000000299 0.000000020 11 6 0.000000433 -0.000000609 -0.000001841 12 6 -0.000000168 -0.000001818 0.000001343 13 6 0.000000054 -0.000000208 -0.000000135 14 6 0.000000605 0.000001010 -0.000003089 15 6 0.000000462 -0.000001003 -0.000001728 16 6 0.000000225 -0.000001734 -0.000000537 17 6 -0.000000135 0.000001407 0.000000141 18 6 0.000000327 -0.000000664 -0.000001380 19 6 0.000000262 -0.000001706 -0.000000690 20 6 -0.000000108 0.000001505 0.000000030 21 6 -0.000000560 -0.000002852 0.000003723 22 6 0.000000524 -0.000002456 -0.000001659 23 6 0.000000090 -0.000000056 -0.000000411 24 6 0.000000188 0.000000489 -0.000000979 25 6 -0.000000990 -0.000000404 0.000005301 26 6 0.000000191 -0.000000192 -0.000001039 27 6 -0.000000045 0.000002315 -0.000000556 28 6 0.000000072 0.000000890 -0.000000569 29 6 -0.000000275 0.000003433 -0.000000289 30 6 -0.000000187 0.000002724 -0.000000257 31 6 -0.000000084 0.000003942 -0.000000010 32 1 0.000000636 -0.000001810 -0.000002379 33 1 -0.000000249 -0.000001626 0.000001647 34 1 0.000000042 -0.000003163 0.000000787 35 1 0.000000415 0.000002201 -0.000002590 36 1 0.000000600 0.000001333 -0.000003185 37 1 0.000000909 0.000000727 -0.000004423 38 1 -0.000000511 0.000001432 0.000001909 39 1 -0.000000277 0.000002608 0.000000474 40 1 0.000000415 -0.000002921 -0.000001011 41 1 -0.000000236 0.000002766 0.000000243 42 1 -0.000000384 -0.000004197 0.000003077 43 1 0.000000595 -0.000003404 -0.000001681 44 1 -0.000001376 0.000000429 0.000006206 45 1 0.000000403 -0.000001591 -0.000001352 46 1 -0.000000057 0.000002854 -0.000000551 47 1 0.000000150 0.000000379 -0.000000718 48 1 -0.000000326 0.000004856 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 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 0.000000028 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= 5.28D-11 DEPred=-2.83D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00224 0.00326 0.00370 0.00629 Eigenvalues --- 0.00841 0.00997 0.01317 0.01491 0.01602 Eigenvalues --- 0.01764 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02232 0.02236 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02290 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02518 Eigenvalues --- 0.02548 0.02793 0.02913 0.03269 0.04074 Eigenvalues --- 0.04940 0.05166 0.05243 0.05488 0.05663 Eigenvalues --- 0.05688 0.05747 0.06016 0.06565 0.06728 Eigenvalues --- 0.07547 0.08291 0.08550 0.09405 0.12470 Eigenvalues --- 0.14811 0.15166 0.15496 0.15930 0.15991 Eigenvalues --- 0.16001 0.16002 0.16008 0.16011 0.16023 Eigenvalues --- 0.16032 0.16083 0.16112 0.16559 0.17446 Eigenvalues --- 0.18170 0.19966 0.20616 0.21928 0.22191 Eigenvalues --- 0.22602 0.22868 0.23081 0.24008 0.24116 Eigenvalues --- 0.24283 0.24617 0.24763 0.24987 0.25057 Eigenvalues --- 0.25197 0.25882 0.27055 0.27093 0.27917 Eigenvalues --- 0.28718 0.29494 0.30024 0.30813 0.32709 Eigenvalues --- 0.33332 0.33678 0.34246 0.34690 0.34980 Eigenvalues --- 0.35032 0.35058 0.35344 0.35525 0.35821 Eigenvalues --- 0.35936 0.35951 0.35982 0.36020 0.36073 Eigenvalues --- 0.36157 0.36381 0.36518 0.36603 0.36816 Eigenvalues --- 0.37508 0.41456 0.42410 0.42768 0.43100 Eigenvalues --- 0.43796 0.44876 0.45760 0.46430 0.47028 Eigenvalues --- 0.47293 0.47581 0.47989 0.48224 0.48440 Eigenvalues --- 0.48935 0.49704 0.50412 0.51301 0.52879 Eigenvalues --- 0.53602 0.53847 0.56120 0.56954 0.61990 Eigenvalues --- 0.65485 0.66301 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.02575159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07780149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.106334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564355 2.599742 2 9 0 -3.557553 -0.955336 1.729918 3 9 0 -6.923239 -0.957193 -1.512719 4 8 0 -0.782806 0.323123 -1.210231 5 7 0 -2.190567 1.985934 0.815626 6 7 0 1.565215 -1.041309 0.233659 7 7 0 -1.982734 2.729279 -0.292210 8 7 0 -3.806421 3.454586 0.811100 9 7 0 8.667119 0.760839 -1.745561 10 6 0 -1.503994 -0.181529 -0.113302 11 6 0 -0.863003 -1.542936 0.272737 12 6 0 -1.380982 0.814008 1.059743 13 6 0 -2.968603 -0.394061 -0.487073 14 6 0 -0.774508 -2.470654 -0.935664 15 6 0 0.493461 -1.360913 0.887014 16 6 0 -3.929610 -0.773171 0.442971 17 6 0 -3.407209 -0.213240 -1.795952 18 6 0 2.658379 -0.932545 1.061911 19 6 0 -5.260543 -0.969118 0.133812 20 6 0 -4.733944 -0.399354 -2.159472 21 6 0 -3.286384 2.421568 1.449629 22 6 0 2.399051 -1.179701 2.382769 23 6 0 -5.637132 -0.774502 -1.182909 24 6 0 3.955794 -0.572924 0.480528 25 6 0 -2.976798 3.597031 -0.247032 26 6 0 5.120950 -0.528479 1.253783 27 6 0 4.037104 -0.265725 -0.881618 28 6 0 6.333031 -0.185115 0.687675 29 6 0 5.244486 0.078259 -1.459428 30 6 0 6.401157 0.120742 -0.675790 31 6 0 7.651188 0.474038 -1.265744 32 1 0 -1.516313 -1.984651 1.025786 33 1 0 -0.338665 1.115817 1.145284 34 1 0 -1.705273 0.377004 1.998962 35 1 0 -0.101527 -2.047614 -1.677074 36 1 0 -1.756188 -2.607045 -1.386148 37 1 0 -0.393810 -3.444322 -0.632741 38 1 0 -1.026853 1.259232 -1.300662 39 1 0 -2.679464 0.074699 -2.539634 40 1 0 -5.971750 -1.258867 0.891587 41 1 0 -5.066907 -0.258208 -3.176691 42 1 0 -3.653816 1.967897 2.354809 43 1 0 3.073762 -1.158437 3.221039 44 1 0 -3.098811 4.356379 -1.001064 45 1 0 5.085969 -0.768367 2.306865 46 1 0 3.137402 -0.300169 -1.477319 47 1 0 7.227800 -0.154442 1.292093 48 1 0 5.298395 0.314662 -2.512223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518626 4.240065 6.279779 0.000000 5 N 4.941194 3.369814 6.039981 2.975034 0.000000 6 N 2.557699 5.337503 8.666647 3.075663 4.858888 7 N 5.852240 4.488368 6.283972 2.841158 1.350206 8 N 7.008588 4.511494 5.880347 4.799384 2.183562 9 N 9.328482 12.824462 15.686463 9.475192 11.222740 10 C 3.786638 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543362 2.883951 6.361707 2.398242 1.445140 13 C 4.970090 2.361554 4.124101 2.411435 2.822541 14 C 3.954071 4.140876 6.358494 2.807249 4.993337 15 C 1.743266 4.157607 7.805713 2.977125 4.290744 16 C 5.210172 1.351978 3.580559 3.719853 3.282651 17 C 6.197010 3.606254 3.605018 2.741941 3.624489 18 C 2.533469 6.251764 9.921529 4.310578 5.664844 19 C 6.520934 2.334078 2.340035 4.850408 4.315316 20 C 7.351548 4.101264 2.349997 4.127290 4.583620 21 C 5.785883 3.399350 5.780851 4.212627 1.338862 22 C 1.710311 5.996473 10.105911 5.029150 5.791527 23 C 7.462315 3.583561 1.340232 4.976947 4.846953 24 C 3.971400 7.626112 11.066800 5.110372 6.666168 25 C 6.971999 4.996965 6.157704 4.057072 2.083995 26 C 4.692372 8.702030 12.365267 6.453754 7.744194 27 C 4.963144 8.060677 11.000252 4.866854 6.836264 28 C 6.063410 9.975127 13.459812 7.382107 8.796679 29 C 6.277320 9.418925 12.211820 6.037410 8.005943 30 C 6.748413 10.301518 13.394100 7.206658 8.917454 31 C 8.171195 11.689867 14.646616 8.435528 10.172418 32 H 2.788440 2.392060 6.060902 3.296001 4.032906 33 H 3.236801 3.872043 7.397227 2.524693 2.072515 34 H 3.184679 2.297489 6.429553 3.339575 2.055346 35 H 4.386827 4.974412 6.910267 2.510474 5.181424 36 H 4.820703 3.960167 5.425536 3.092621 5.111942 37 H 3.909486 4.667598 7.042273 3.831247 5.900320 38 H 5.131416 4.526938 6.302767 0.971616 2.522103 39 H 6.390506 4.478961 4.486533 2.329450 3.892250 40 H 6.938966 2.573573 2.603272 5.817686 4.983157 41 H 8.298897 5.180632 2.589083 4.749571 5.408151 42 H 5.648159 2.990828 5.848338 4.863897 2.123796 43 H 2.442500 6.799929 11.062956 6.058407 6.586824 44 H 7.925223 5.990244 6.566741 4.655618 3.121583 45 H 4.421343 8.664773 12.603411 6.928481 7.921992 46 H 4.892428 7.452384 10.082134 3.978424 6.234671 47 H 6.760320 10.823907 14.448644 8.405921 9.670258 48 H 7.097919 9.901337 12.328219 6.219025 8.363749 6 7 8 9 10 6 N 0.000000 7 N 5.204020 0.000000 8 N 7.028584 2.251488 0.000000 9 N 7.589604 10.927322 13.014684 0.000000 10 C 3.206190 2.955334 4.401934 10.344267 0.000000 11 C 2.479799 4.452503 5.824841 10.010202 1.553488 12 C 3.578365 2.420360 3.594055 10.432492 1.543457 13 C 4.636151 3.281031 4.147201 11.760426 1.526419 14 C 2.980713 5.377095 6.881290 10.012133 2.539395 15 C 1.295252 4.924610 6.456298 8.845393 2.526145 16 C 5.505344 4.074061 4.245542 12.877128 2.557947 17 C 5.434154 3.598442 4.517636 12.113660 2.540579 18 C 1.375804 6.064860 7.816871 6.845028 4.389818 19 C 6.826870 4.960208 4.705566 14.159963 3.846170 20 C 6.768944 4.565542 4.953530 13.457558 3.829731 21 C 6.083430 2.197314 1.321092 12.484130 3.520764 22 C 2.309352 6.452572 7.902826 7.752257 4.739249 23 C 7.345179 5.140472 5.021231 14.397411 4.310279 24 C 2.448509 6.838697 8.751120 5.378753 5.505916 25 C 6.509620 1.320303 1.352112 12.077681 4.057654 26 C 3.734555 7.966519 9.785640 4.820137 6.773418 27 C 2.820569 6.749512 8.844598 4.820505 5.594745 28 C 4.865313 8.865992 10.773633 3.501919 7.877851 29 C 4.202025 7.786079 9.923397 3.501743 6.886329 30 C 5.056065 8.788699 10.840665 2.586256 7.930900 31 C 6.448531 9.942150 12.019724 1.159566 9.250690 32 H 3.318610 4.916889 5.905590 10.905061 2.132821 33 H 3.018114 2.715255 4.196052 9.465048 2.150613 34 H 3.977939 3.295398 3.911183 11.034278 2.194113 35 H 2.727926 5.317471 7.084593 9.207674 2.809728 36 H 4.013356 5.452007 6.765702 10.959797 2.750794 37 H 3.219146 6.383885 7.831062 10.050980 3.485419 38 H 3.790178 2.022801 4.123726 9.716966 1.926987 39 H 5.191718 3.547273 4.890919 11.395012 2.708223 40 H 7.568755 5.763587 5.187656 15.011005 4.704393 41 H 7.498586 5.172758 5.592507 13.845940 4.699423 42 H 6.386931 3.221634 2.148621 13.041299 3.915781 43 H 3.348711 7.281855 8.626976 7.722459 5.747002 44 H 7.239663 2.096558 2.144267 12.325554 4.891234 45 H 4.094922 8.303932 9.957172 5.620077 7.044800 46 H 2.438956 6.066122 8.218986 5.636973 4.839129 47 H 5.828523 9.780583 11.619402 3.483780 8.844213 48 H 4.828578 7.985843 10.188292 3.483553 7.230044 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054100 0.000000 15 C 1.500155 2.876396 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838848 4.483990 17 C 3.538438 3.649085 1.392205 3.573112 4.871415 18 C 3.659987 4.400783 5.861079 4.259202 2.213811 19 C 4.436995 4.368968 2.443190 4.850041 5.816303 20 C 4.712494 4.803951 2.431744 4.633047 6.126291 21 C 4.793239 2.523255 3.432137 5.994412 5.376888 22 C 3.901945 4.473693 6.137176 4.769700 2.429278 23 C 5.049920 5.066326 2.783876 5.155887 6.497124 24 C 4.919848 5.544389 6.993963 5.289871 3.574060 25 C 5.581895 3.464031 3.998313 6.491618 6.157107 26 C 6.148112 6.641916 8.275840 6.581957 4.716050 27 C 5.193733 5.855798 7.017982 5.293038 4.109125 28 C 7.334764 7.787341 9.377851 7.640421 5.960102 29 C 6.552106 7.126316 8.283924 6.557407 5.490833 30 C 7.512360 8.003398 9.385789 7.633678 6.287967 31 C 8.884063 9.332930 10.683628 8.931547 7.696394 32 H 1.090417 2.802135 2.632084 2.152617 2.108909 33 H 2.846970 1.088500 3.443965 4.169302 2.625515 34 H 2.715776 1.085481 2.893253 4.193747 3.015164 35 H 2.153209 4.161256 3.517168 1.086993 2.720315 36 H 2.163795 4.222176 2.678728 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427992 2.676882 3.756188 3.736635 39 H 3.718293 3.897198 2.125170 3.560955 4.885730 40 H 5.153927 5.039865 3.415770 5.640798 6.466018 41 H 5.587655 5.716910 3.413998 5.323703 6.974765 42 H 4.944655 2.859096 3.758279 6.230439 5.516821 43 H 4.933401 5.329774 7.130536 5.814575 3.485200 44 H 6.436095 4.443675 4.779939 7.212145 7.011183 45 H 6.334660 6.773529 8.533600 6.910642 4.843369 46 H 4.539869 5.300365 6.186493 4.506377 3.702117 47 H 8.272128 8.666200 10.353236 8.623496 6.853538 48 H 7.012097 7.590940 8.540889 6.864669 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618918 6.743600 0.000000 19 C 1.380347 2.780321 7.973207 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410785 4.182177 6.836710 4.138288 4.804024 22 C 6.631744 7.218616 1.368577 7.985708 8.492380 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888035 7.715280 1.466499 9.231362 9.083572 25 C 4.525773 4.135526 7.347490 5.119595 4.766140 26 C 9.090101 9.062547 2.502867 10.451024 10.430050 27 C 8.092007 7.500437 2.474438 9.379345 8.864652 28 C 10.282387 10.051939 3.768524 11.633245 11.429352 29 C 9.407874 8.663143 3.750577 10.676659 10.014353 30 C 10.429547 9.877770 4.258804 11.740464 11.245546 31 C 11.772431 11.092413 5.685473 13.067298 12.448015 32 H 2.762492 3.830874 4.305378 3.980727 4.797102 33 H 4.117816 4.453451 3.631117 5.440121 5.704002 34 H 2.948166 4.200755 4.651283 4.234475 5.202707 35 H 4.557742 3.782406 4.045058 5.572962 4.940522 36 H 3.381203 2.936684 5.318397 4.156150 3.786682 37 H 4.560053 4.568755 4.300783 5.513558 5.517200 38 H 3.949293 2.842460 4.895566 4.994736 4.151023 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637976 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353303 4.695423 7.065972 4.017519 5.210499 43 H 7.544091 8.250247 2.210294 8.889739 9.512433 44 H 5.393305 4.648481 8.085407 5.858494 5.160675 45 H 9.206236 9.448564 2.733141 10.574156 10.794214 46 H 7.338521 6.552939 2.660273 8.577221 7.901472 47 H 11.206767 11.074426 4.640910 12.568374 12.452173 48 H 9.750519 8.750958 4.615154 10.960875 10.063900 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761421 8.801050 0.000000 24 C 7.896536 2.531827 9.738166 0.000000 25 C 2.087154 7.657205 5.202263 8.122728 0.000000 26 C 8.912037 3.017853 11.033328 1.399103 9.211179 27 C 8.141851 3.764943 9.692289 1.398723 8.032336 28 C 9.995425 4.397584 12.129768 2.417553 10.092137 29 C 9.312865 4.943829 10.918483 2.418305 9.024477 30 C 10.181338 5.202191 12.082178 2.792498 10.010718 31 C 11.436635 6.605411 13.347103 4.219187 11.124072 32 H 4.767343 4.221305 4.829487 5.677520 5.908322 33 H 3.238311 3.780987 6.088312 4.662201 3.880040 34 H 2.642333 4.406372 5.187464 5.937649 4.126723 35 H 6.316104 4.846492 5.701573 4.826159 6.494169 36 H 5.972443 5.788615 4.296655 6.344200 6.424799 37 H 6.863812 4.692748 5.909572 5.329480 7.510077 38 H 3.744410 5.590428 5.040298 5.599661 3.221449 39 H 4.668015 7.182959 3.362981 7.318979 4.213224 40 H 4.590012 8.502953 2.156413 9.959700 5.817727 41 H 5.635095 9.353998 2.137026 9.740813 5.273929 42 H 1.077115 6.822416 4.895891 8.238620 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441047 44 H 3.128030 8.504410 5.727310 8.732731 1.077061 45 H 9.000380 2.719280 11.276678 2.156618 9.517737 46 H 7.565705 4.027284 8.792275 2.139469 7.354266 47 H 10.826298 5.055448 13.115509 3.397027 10.980724 48 H 9.686783 5.882199 11.069738 3.398080 9.186070 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118279 8.060077 7.492682 8.367459 33 H 5.702884 5.016408 6.812735 6.247609 7.052069 34 H 6.926219 6.456449 8.163932 7.768453 8.540150 35 H 6.178346 4.575604 7.103835 5.757305 6.927426 36 H 7.654065 6.268857 8.694939 7.498378 8.630627 37 H 6.517185 5.458794 7.590542 6.699431 7.673534 38 H 6.893228 5.305163 7.759350 6.383541 7.540687 39 H 8.694844 6.926558 9.576435 7.997241 9.270044 40 H 11.122620 10.213117 12.353225 11.537727 12.547862 41 H 11.112812 9.388847 12.037328 10.458826 11.743705 42 H 9.189161 8.637928 10.351421 9.864022 10.662973 43 H 2.908250 4.307756 4.241240 5.305490 5.281394 44 H 9.823983 8.502905 10.603615 9.387386 10.406527 45 H 1.080626 3.393994 2.125353 3.863530 3.378826 46 H 3.383121 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370346 3.318741 0.000000 34 H 9.910151 2.561287 1.772633 0.000000 35 H 8.162874 3.051399 4.246085 4.686578 0.000000 36 H 9.899813 2.502467 4.719876 4.512883 1.770736 37 H 8.970855 2.478177 4.894822 4.821652 1.768291 38 H 8.713561 4.021779 2.544960 3.482254 3.454438 39 H 10.416557 4.278559 4.487972 4.651805 3.448766 40 H 13.901133 4.516160 6.118427 4.701615 6.455979 41 H 12.881687 5.766120 6.551617 6.204148 5.486878 42 H 11.964245 4.685922 3.630320 2.540549 6.708142 43 H 6.614304 5.154663 4.596265 5.166259 5.904625 44 H 11.432633 6.842594 4.767227 5.174701 7.102945 45 H 4.570280 6.834518 5.858846 6.894030 6.664710 46 H 4.584586 5.546177 4.578876 5.999549 3.685665 47 H 2.667729 8.937567 7.673754 8.976742 8.131365 48 H 2.667348 8.015273 6.767249 8.331029 5.952897 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935395 4.792732 0.000000 39 H 3.061817 4.609118 2.381028 0.000000 40 H 4.977613 6.181683 5.966472 4.938707 0.000000 41 H 4.436658 6.201680 4.705756 2.493301 4.286134 42 H 6.206920 6.988935 4.556930 5.337522 4.233893 43 H 6.830305 5.665770 6.565512 8.234415 9.341185 44 H 7.102126 8.264601 3.738327 4.569008 6.585355 45 H 7.989631 6.769786 7.381870 9.192458 11.158708 46 H 5.410842 4.802965 4.450164 5.924945 9.460839 47 H 9.690216 8.521575 8.766992 10.624902 13.251728 48 H 7.718262 7.075565 6.509137 7.981515 11.877631 41 42 43 44 45 41 H 0.000000 42 H 6.127794 0.000000 43 H 10.392875 7.468911 0.000000 44 H 5.468196 4.156292 9.291932 0.000000 45 H 11.550349 9.158236 2.244291 10.207646 0.000000 46 H 8.378563 8.120959 4.776530 7.797474 4.282076 47 H 13.082073 11.137472 4.688802 11.499781 2.448287 48 H 10.402365 10.322949 6.323710 9.440982 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900782 0.0620316 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004043893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3605882290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000605 -0.000003268 -0.000002081 2 9 0.000000406 -0.000003315 -0.000000896 3 9 0.000000155 0.000000011 -0.000000494 4 8 -0.000000076 0.000001338 0.000000602 5 7 -0.000000782 -0.000001953 0.000002693 6 7 0.000000334 0.000000094 -0.000001445 7 7 -0.000000477 -0.000000010 0.000004128 8 7 -0.000000834 -0.000002061 0.000005195 9 7 -0.000000348 0.000004796 0.000000322 10 6 0.000000102 -0.000000239 0.000000006 11 6 0.000000397 -0.000000620 -0.000001851 12 6 -0.000000152 -0.000001705 0.000001397 13 6 -0.000000047 -0.000000221 -0.000000068 14 6 0.000000598 0.000000931 -0.000003124 15 6 0.000000442 -0.000000973 -0.000001660 16 6 0.000000155 -0.000001787 -0.000000484 17 6 -0.000000146 0.000001376 0.000000100 18 6 0.000000155 -0.000000673 -0.000001397 19 6 0.000000433 -0.000001673 -0.000000604 20 6 -0.000000122 0.000001484 0.000000020 21 6 -0.000000468 -0.000002737 0.000003835 22 6 0.000000629 -0.000002488 -0.000001549 23 6 -0.000000000 -0.000000039 -0.000000523 24 6 0.000000314 0.000000531 -0.000000943 25 6 -0.000001450 -0.000000790 0.000005081 26 6 0.000000266 -0.000000219 -0.000000959 27 6 -0.000000011 0.000002387 -0.000000730 28 6 0.000000112 0.000000884 -0.000000636 29 6 -0.000000194 0.000003449 -0.000000226 30 6 -0.000000092 0.000002732 -0.000000359 31 6 -0.000000467 0.000003910 0.000000216 32 1 0.000000574 -0.000001795 -0.000002370 33 1 -0.000000278 -0.000001612 0.000001712 34 1 0.000000017 -0.000003183 0.000000725 35 1 0.000000421 0.000002209 -0.000002606 36 1 0.000000647 0.000001345 -0.000003156 37 1 0.000000897 0.000000746 -0.000004426 38 1 -0.000000594 0.000001402 0.000001895 39 1 -0.000000283 0.000002608 0.000000492 40 1 0.000000391 -0.000002916 -0.000001012 41 1 -0.000000241 0.000002761 0.000000220 42 1 -0.000000390 -0.000004206 0.000003003 43 1 0.000000632 -0.000003430 -0.000001710 44 1 -0.000001339 0.000000421 0.000006190 45 1 0.000000386 -0.000001610 -0.000001358 46 1 -0.000000064 0.000002877 -0.000000532 47 1 0.000000140 0.000000345 -0.000000712 48 1 -0.000000355 0.000004885 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 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 0.000000210 RMS 0.000000046 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= -1.27D-11 DEPred=-2.11D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00253 0.00334 0.00349 0.00632 Eigenvalues --- 0.00845 0.00995 0.01297 0.01493 0.01602 Eigenvalues --- 0.01769 0.01876 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02209 0.02232 0.02236 Eigenvalues --- 0.02248 0.02255 0.02261 0.02285 0.02292 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02516 Eigenvalues --- 0.02546 0.02799 0.02928 0.03273 0.04080 Eigenvalues --- 0.04940 0.05154 0.05241 0.05509 0.05668 Eigenvalues --- 0.05708 0.05749 0.06019 0.06562 0.06725 Eigenvalues --- 0.07563 0.08286 0.08550 0.09396 0.12466 Eigenvalues --- 0.14777 0.15166 0.15498 0.15920 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16082 0.16111 0.16554 0.17447 Eigenvalues --- 0.18159 0.19992 0.20609 0.21923 0.22169 Eigenvalues --- 0.22632 0.22877 0.23051 0.24016 0.24077 Eigenvalues --- 0.24290 0.24638 0.24767 0.24985 0.25056 Eigenvalues --- 0.25200 0.25884 0.26992 0.27090 0.27940 Eigenvalues --- 0.28713 0.29515 0.30007 0.30817 0.32682 Eigenvalues --- 0.33316 0.33664 0.34265 0.34688 0.34981 Eigenvalues --- 0.35033 0.35056 0.35352 0.35519 0.35814 Eigenvalues --- 0.35935 0.35950 0.35982 0.36021 0.36073 Eigenvalues --- 0.36156 0.36384 0.36522 0.36604 0.36822 Eigenvalues --- 0.37514 0.41425 0.42377 0.42769 0.43100 Eigenvalues --- 0.43796 0.44830 0.45754 0.46395 0.47027 Eigenvalues --- 0.47249 0.47572 0.47997 0.48223 0.48439 Eigenvalues --- 0.48921 0.49644 0.50421 0.51324 0.52877 Eigenvalues --- 0.53606 0.53832 0.56111 0.56966 0.61997 Eigenvalues --- 0.65508 0.66245 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.22384866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13405147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13794 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00001 -0.00001 -2.88958 D6 -0.81261 -0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 -0.00000 0.00000 -0.00001 -0.00001 1.30981 D8 3.02675 -0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 -0.00000 0.00000 -0.00001 -0.00001 0.01447 D10 -1.01143 -0.00000 0.00000 0.00001 0.00001 -1.01142 D11 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0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13989 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07025 0.00000 0.00000 0.00005 0.00005 -3.07019 D90 0.07105 0.00000 0.00000 0.00005 0.00005 0.07110 D91 0.07332 0.00000 0.00000 0.00006 0.00006 0.07338 D92 -3.06857 0.00000 0.00000 0.00006 0.00006 -3.06851 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00001 0.00001 0.00737 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13393 -0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000045 0.000004 NO Predicted change in Energy=-1.820388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564380 2.599746 2 9 0 -3.557550 -0.955303 1.729927 3 9 0 -6.923244 -0.957193 -1.512701 4 8 0 -0.782804 0.323098 -1.210247 5 7 0 -2.190551 1.985937 0.815599 6 7 0 1.565210 -1.041312 0.233666 7 7 0 -1.982726 2.729266 -0.292249 8 7 0 -3.806385 3.454611 0.811082 9 7 0 8.667098 0.760893 -1.745550 10 6 0 -1.503991 -0.181538 -0.113310 11 6 0 -0.863008 -1.542944 0.272743 12 6 0 -1.380970 0.814010 1.059724 13 6 0 -2.968603 -0.394067 -0.487074 14 6 0 -0.774514 -2.470675 -0.935649 15 6 0 0.493457 -1.360922 0.887020 16 6 0 -3.929609 -0.773156 0.442978 17 6 0 -3.407210 -0.213267 -1.795955 18 6 0 2.658375 -0.932555 1.061917 19 6 0 -5.260544 -0.969100 0.133826 20 6 0 -4.733947 -0.399380 -2.159470 21 6 0 -3.286350 2.421595 1.449616 22 6 0 2.399050 -1.179725 2.382773 23 6 0 -5.637135 -0.774505 -1.182898 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976780 3.597029 -0.247067 26 6 0 5.120957 -0.528548 1.253774 27 6 0 4.037080 -0.265644 -0.881595 28 6 0 6.333034 -0.185170 0.687668 29 6 0 5.244459 0.078355 -1.459402 30 6 0 6.401143 0.120770 -0.675780 31 6 0 7.651170 0.474081 -1.265733 32 1 0 -1.516321 -1.984649 1.025795 33 1 0 -0.338651 1.115815 1.145259 34 1 0 -1.705259 0.377017 1.998949 35 1 0 -0.101528 -2.047646 -1.677061 36 1 0 -1.756194 -2.607064 -1.386135 37 1 0 -0.393823 -3.444342 -0.632715 38 1 0 -1.026854 1.259205 -1.300691 39 1 0 -2.679466 0.074655 -2.539644 40 1 0 -5.971752 -1.258832 0.891608 41 1 0 -5.066912 -0.258250 -3.176690 42 1 0 -3.653772 1.967940 2.354809 43 1 0 3.073763 -1.158465 3.221041 44 1 0 -3.098796 4.356368 -1.001108 45 1 0 5.085988 -0.768505 2.306841 46 1 0 3.137367 -0.300037 -1.477282 47 1 0 7.227814 -0.154551 1.292072 48 1 0 5.298355 0.314822 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941215 3.369804 6.039982 2.975036 0.000000 6 N 2.557699 5.337496 8.666645 3.075658 4.858871 7 N 5.852265 4.488353 6.283964 2.841158 1.350206 8 N 7.008604 4.511490 5.880374 4.799395 2.183562 9 N 9.328481 12.824441 15.686453 9.475171 11.222690 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883945 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140886 6.358498 2.807247 4.993338 15 C 1.743266 4.157605 7.805711 2.977129 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310581 5.664834 19 C 6.520934 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101264 2.349997 4.127291 4.583627 21 C 5.785897 3.399348 5.780877 4.212636 1.338862 22 C 1.710311 5.996471 10.105910 5.029162 5.791536 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066796 5.110367 6.666146 25 C 6.972022 4.996952 6.157707 4.057077 2.083995 26 C 4.692372 8.702030 12.365270 6.453766 7.744209 27 C 4.963142 8.060651 11.000239 4.866818 6.836189 28 C 6.063410 9.975122 13.459813 7.382112 8.796680 29 C 6.277319 9.418898 12.211806 6.037374 8.005865 30 C 6.748412 10.301501 13.394093 7.206642 8.917413 31 C 8.171193 11.689847 14.646607 8.435509 10.172371 32 H 2.788439 2.392064 6.060895 3.296001 4.032905 33 H 3.236827 3.872038 7.397228 2.524694 2.072516 34 H 3.184695 2.297483 6.429554 3.339575 2.055346 35 H 4.386819 4.974421 6.910276 2.510473 5.181425 36 H 4.820696 3.960182 5.425542 3.092616 5.111943 37 H 3.909469 4.667608 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522106 39 H 6.390512 4.478960 4.486533 2.329452 3.892261 40 H 6.938965 2.573574 2.603272 5.817686 4.983150 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648167 2.990834 5.848375 4.863906 2.123795 43 H 2.442501 6.799927 11.062956 6.058420 6.586837 44 H 7.925247 5.990230 6.566739 4.655623 3.121582 45 H 4.421344 8.664783 12.603419 6.928508 7.922043 46 H 4.892424 7.452348 10.082114 3.978360 6.234556 47 H 6.760322 10.823909 14.448649 8.405936 9.670280 48 H 7.097917 9.901302 12.328199 6.218972 8.363641 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927275 13.014618 0.000000 10 C 3.206181 2.955332 4.401943 10.344247 0.000000 11 C 2.479799 4.452501 5.824847 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432452 1.543457 13 C 4.636146 3.281024 4.147217 11.760410 1.526419 14 C 2.980719 5.377092 6.881303 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074048 4.245550 12.877111 2.557947 17 C 5.434150 3.598442 4.517667 12.113647 2.540580 18 C 1.375804 6.064859 7.816858 6.845027 4.389815 19 C 6.826866 4.960196 4.705579 14.159949 3.846170 20 C 6.768941 4.565540 4.953564 13.457548 3.829731 21 C 6.083411 2.197314 1.321092 12.484067 3.520773 22 C 2.309352 6.452590 7.902830 7.752256 4.739255 23 C 7.345176 5.140464 5.021257 14.397399 4.310279 24 C 2.448508 6.838683 8.751092 5.378752 5.505907 25 C 6.509608 1.320303 1.352112 12.077625 4.057656 26 C 3.734553 7.966545 9.785651 4.820137 6.773424 27 C 2.820570 6.749436 8.844513 4.820504 5.594713 28 C 4.865311 8.866005 10.773628 3.501919 7.877852 29 C 4.202024 7.785999 9.923305 3.501742 6.886297 30 C 5.056063 8.788663 10.840612 2.586256 7.930883 31 C 6.448529 9.942107 12.019663 1.159566 9.250670 32 H 3.318612 4.916886 5.905595 10.905062 2.132820 33 H 3.018093 2.715260 4.196049 9.465002 2.150613 34 H 3.977920 3.295398 3.911182 11.034239 2.194112 35 H 2.727930 5.317471 7.084607 9.207681 2.809729 36 H 4.013360 5.452002 6.765719 10.959805 2.750794 37 H 3.219158 6.383883 7.831072 10.051005 3.485419 38 H 3.790175 2.022802 4.123735 9.716940 1.926986 39 H 5.191715 3.547279 4.890953 11.395000 2.708223 40 H 7.568751 5.763573 5.187663 15.010990 4.704393 41 H 7.498583 5.172760 5.592548 13.845932 4.699424 42 H 6.386910 3.221634 2.148621 13.041233 3.915792 43 H 3.348711 7.281878 8.626982 7.722458 5.747010 44 H 7.239652 2.096558 2.144267 12.325498 4.891235 45 H 4.094918 8.303998 9.957224 5.620078 7.044820 46 H 2.438957 6.065998 8.218862 5.636973 4.839077 47 H 5.828521 9.780620 11.619422 3.483780 8.844221 48 H 4.828578 7.985725 10.188164 3.483552 7.229999 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432154 5.994424 5.376885 22 C 3.901945 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544369 6.993957 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157109 26 C 6.148110 6.641925 8.275845 6.581946 4.716048 27 C 5.193732 5.855736 7.017958 5.293064 4.109124 28 C 7.334762 7.787339 9.377852 7.640415 5.960101 29 C 6.552105 7.126254 8.283899 6.557431 5.490832 30 C 7.512358 8.003364 9.385776 7.633687 6.287966 31 C 8.884060 9.332892 10.683612 8.931557 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718288 3.897203 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773566 8.533616 6.910616 4.843366 46 H 4.539869 5.300271 6.186455 4.506424 3.702117 47 H 8.272126 8.666214 10.353243 8.623482 6.853537 48 H 7.012097 7.590857 8.540854 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410797 4.182205 6.836694 4.138304 4.804055 22 C 6.631744 7.218620 1.368577 7.985707 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715277 1.466499 9.231356 9.083569 25 C 4.525766 4.135539 7.347486 5.119589 4.766153 26 C 9.090103 9.062554 2.502867 10.451026 10.430055 27 C 8.091984 7.500418 2.474437 9.379326 8.864637 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407850 8.663123 3.750576 10.676640 10.014336 30 C 10.429533 9.877761 4.258802 11.740452 11.245538 31 C 11.772415 11.092401 5.685472 13.067284 12.448006 32 H 2.762490 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234473 5.202709 35 H 4.557751 3.782409 4.045058 5.572972 4.940527 36 H 3.381214 2.936677 5.318398 4.156162 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949286 2.842456 4.895573 4.994729 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353325 4.695455 7.065949 4.017548 5.210537 43 H 7.544092 8.250253 2.210294 8.889738 9.512437 44 H 5.393296 4.648490 8.085406 5.858484 5.160684 45 H 9.206248 9.448579 2.733140 10.574165 10.794226 46 H 7.338488 6.552906 2.660272 8.577193 7.901446 47 H 11.206772 11.074435 4.640910 12.568378 12.452182 48 H 9.750488 8.750928 4.615154 10.960848 10.063876 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761447 8.801050 0.000000 24 C 7.896506 2.531827 9.738162 0.000000 25 C 2.087154 7.657219 5.202266 8.122709 0.000000 26 C 8.912042 3.017854 11.033331 1.399103 9.211203 27 C 8.141770 3.764941 9.692274 1.398723 8.032255 28 C 9.995416 4.397585 12.129768 2.417553 10.092146 29 C 9.312779 4.943827 10.918466 2.418304 9.024389 30 C 10.181287 5.202190 12.082169 2.792497 10.010675 31 C 11.436576 6.605410 13.347093 4.219186 11.124020 32 H 4.767349 4.221306 4.829481 5.677521 5.908321 33 H 3.238306 3.780999 6.088313 4.662177 3.880042 34 H 2.642331 4.406373 5.187465 5.937627 4.126721 35 H 6.316115 4.846486 5.701581 4.826161 6.494175 36 H 5.972460 5.788611 4.296660 6.344203 6.424803 37 H 6.863821 4.692739 5.909573 5.329491 7.510080 38 H 3.744418 5.590448 5.040292 5.599658 3.221454 39 H 4.668044 7.182965 3.362981 7.318977 4.213244 40 H 4.590022 8.502950 2.156412 9.959693 5.817716 41 H 5.635129 9.354001 2.137026 9.740811 5.273947 42 H 1.077114 6.822407 4.895927 8.238585 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441065 44 H 3.128030 8.504428 5.727309 8.732716 1.077061 45 H 9.000423 2.719283 11.276687 2.156618 9.517803 46 H 7.565590 4.027281 8.792251 2.139469 7.354139 47 H 10.826310 5.055450 13.115515 3.397027 10.980758 48 H 9.686667 5.882197 11.069715 3.398080 9.185941 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702895 5.016332 6.812733 6.247535 7.052029 34 H 6.926223 6.456393 8.163925 7.768396 8.540117 35 H 6.178333 4.575629 7.103827 5.757329 6.927433 36 H 7.654055 6.268879 8.694932 7.498399 8.630633 37 H 6.517169 5.458843 7.590535 6.699480 7.673555 38 H 6.893252 5.305114 7.759365 6.383491 7.540668 39 H 8.694853 6.926538 9.576440 7.997219 9.270036 40 H 11.122620 10.213099 12.353223 11.537708 12.547850 41 H 11.112818 9.388833 12.037332 10.458812 11.743699 42 H 9.189157 8.637848 10.351403 9.863937 10.662918 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824013 8.502824 10.603629 9.387296 10.406486 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370301 3.318743 0.000000 34 H 9.910113 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512885 1.770736 37 H 8.970879 2.478177 4.894821 4.821650 1.768291 38 H 8.713538 4.021779 2.544967 3.482257 3.454438 39 H 10.416546 4.278551 4.487977 4.651809 3.448764 40 H 13.901120 4.516158 6.118425 4.701613 6.455990 41 H 12.881680 5.766111 6.551622 6.204152 5.486880 42 H 11.964183 4.685930 3.630311 2.540546 6.708155 43 H 6.614303 5.154664 4.596280 5.166263 5.904619 44 H 11.432583 6.842591 4.767229 5.174700 7.102951 45 H 4.570281 6.834513 5.858894 6.894060 6.664683 46 H 4.584586 5.546181 4.578762 5.999468 3.685715 47 H 2.667728 8.937565 7.673772 8.976750 8.131348 48 H 2.667348 8.015277 6.767149 8.330955 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061802 4.609108 2.381027 0.000000 40 H 4.977627 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556939 5.337553 4.233916 43 H 6.830300 5.665760 6.565535 8.234423 9.341182 44 H 7.102127 8.264603 3.738330 4.569026 6.585341 45 H 7.989607 6.769743 7.381919 9.192476 11.158715 46 H 5.410880 4.803046 4.450074 5.924909 9.460813 47 H 9.690202 8.521554 8.767022 10.624913 13.251730 48 H 7.718294 7.075635 6.509058 7.981482 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392879 7.468902 0.000000 44 H 5.468211 4.156292 9.291954 0.000000 45 H 11.550361 9.158266 2.244299 10.207720 0.000000 46 H 8.378539 8.120851 4.776525 7.797344 4.282076 47 H 13.082082 11.137473 4.688806 11.499824 2.448288 48 H 10.402343 10.322839 6.323706 9.440847 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007342181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609180763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2328 2221. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000679 -0.000003298 -0.000002119 2 9 0.000000383 -0.000003345 -0.000000811 3 9 0.000000080 0.000000008 -0.000000527 4 8 -0.000000275 0.000001405 0.000000621 5 7 -0.000000418 -0.000001526 0.000002918 6 7 0.000000255 0.000000149 -0.000001411 7 7 -0.000001089 -0.000000344 0.000003973 8 7 -0.000001288 -0.000002277 0.000004974 9 7 -0.000000487 0.000004804 0.000000412 10 6 -0.000000041 -0.000000335 0.000000095 11 6 0.000000451 -0.000000552 -0.000001837 12 6 -0.000000201 -0.000001801 0.000001371 13 6 0.000000029 -0.000000213 -0.000000287 14 6 0.000000613 0.000001025 -0.000003118 15 6 0.000000395 -0.000001045 -0.000001643 16 6 0.000000302 -0.000001714 -0.000000552 17 6 -0.000000064 0.000001405 0.000000283 18 6 0.000000380 -0.000000728 -0.000001301 19 6 0.000000236 -0.000001723 -0.000000656 20 6 -0.000000108 0.000001506 0.000000024 21 6 -0.000000431 -0.000003062 0.000003713 22 6 0.000000493 -0.000002418 -0.000001607 23 6 0.000000117 -0.000000049 -0.000000455 24 6 0.000000225 0.000000481 -0.000000958 25 6 -0.000000656 -0.000000388 0.000005220 26 6 0.000000222 -0.000000173 -0.000001044 27 6 -0.000000070 0.000002302 -0.000000597 28 6 0.000000023 0.000000887 -0.000000561 29 6 -0.000000224 0.000003432 -0.000000280 30 6 -0.000000189 0.000002739 -0.000000250 31 6 -0.000000020 0.000003934 -0.000000048 32 1 0.000000674 -0.000001829 -0.000002380 33 1 -0.000000268 -0.000001645 0.000001641 34 1 0.000000067 -0.000003147 0.000000750 35 1 0.000000395 0.000002184 -0.000002568 36 1 0.000000600 0.000001332 -0.000003186 37 1 0.000000908 0.000000717 -0.000004421 38 1 -0.000000488 0.000001435 0.000001894 39 1 -0.000000288 0.000002607 0.000000474 40 1 0.000000405 -0.000002927 -0.000001006 41 1 -0.000000245 0.000002769 0.000000241 42 1 -0.000000414 -0.000004169 0.000003116 43 1 0.000000583 -0.000003392 -0.000001702 44 1 -0.000001413 0.000000471 0.000006190 45 1 0.000000405 -0.000001586 -0.000001356 46 1 -0.000000071 0.000002854 -0.000000554 47 1 0.000000152 0.000000381 -0.000000720 48 1 -0.000000327 0.000004860 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 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 0.000000197 RMS 0.000000045 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= 1.00D-11 DEPred=-1.82D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00217 0.00326 0.00400 0.00629 Eigenvalues --- 0.00852 0.00997 0.01325 0.01494 0.01602 Eigenvalues --- 0.01768 0.01876 0.01993 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02211 0.02232 0.02236 Eigenvalues --- 0.02249 0.02255 0.02262 0.02286 0.02292 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02549 0.02793 0.02987 0.03274 0.04084 Eigenvalues --- 0.04945 0.05179 0.05244 0.05504 0.05672 Eigenvalues --- 0.05715 0.05750 0.06017 0.06574 0.06740 Eigenvalues --- 0.07570 0.08292 0.08556 0.09405 0.12489 Eigenvalues --- 0.14845 0.15154 0.15512 0.15925 0.15991 Eigenvalues --- 0.16002 0.16002 0.16006 0.16011 0.16023 Eigenvalues --- 0.16032 0.16081 0.16112 0.16535 0.17449 Eigenvalues --- 0.18160 0.20013 0.20650 0.21932 0.22210 Eigenvalues --- 0.22639 0.22896 0.23103 0.24005 0.24147 Eigenvalues --- 0.24286 0.24625 0.24768 0.24986 0.25059 Eigenvalues --- 0.25193 0.25885 0.27055 0.27098 0.27968 Eigenvalues --- 0.28736 0.29507 0.30008 0.30857 0.32723 Eigenvalues --- 0.33335 0.33697 0.34239 0.34699 0.34981 Eigenvalues --- 0.35039 0.35057 0.35351 0.35522 0.35827 Eigenvalues --- 0.35936 0.35952 0.35987 0.36021 0.36075 Eigenvalues --- 0.36161 0.36393 0.36520 0.36602 0.36839 Eigenvalues --- 0.37573 0.41402 0.42406 0.42750 0.43099 Eigenvalues --- 0.43805 0.44868 0.45767 0.46454 0.47031 Eigenvalues --- 0.47281 0.47568 0.48002 0.48238 0.48426 Eigenvalues --- 0.48960 0.49715 0.50455 0.51357 0.52898 Eigenvalues --- 0.53607 0.53845 0.56162 0.56957 0.62002 Eigenvalues --- 0.65506 0.66362 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.52933626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44453 0.55547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.010057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564371 2.599741 2 9 0 -3.557550 -0.955320 1.729923 3 9 0 -6.923243 -0.957192 -1.512707 4 8 0 -0.782806 0.323110 -1.210241 5 7 0 -2.190558 1.985935 0.815613 6 7 0 1.565212 -1.041310 0.233661 7 7 0 -1.982732 2.729272 -0.292230 8 7 0 -3.806401 3.454600 0.811096 9 7 0 8.667110 0.760866 -1.745552 10 6 0 -1.503993 -0.181533 -0.113308 11 6 0 -0.863006 -1.542940 0.272737 12 6 0 -1.380975 0.814009 1.059732 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774511 -2.470664 -0.935660 15 6 0 0.493459 -1.360918 0.887015 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407211 -0.213253 -1.795954 18 6 0 2.658376 -0.932551 1.061913 19 6 0 -5.260544 -0.969109 0.133820 20 6 0 -4.733948 -0.399367 -2.159470 21 6 0 -3.286363 2.421583 1.449626 22 6 0 2.399050 -1.179717 2.382769 23 6 0 -5.637135 -0.774503 -1.182902 24 6 0 3.955790 -0.572924 0.480532 25 6 0 -2.976790 3.597031 -0.247047 26 6 0 5.120952 -0.528506 1.253781 27 6 0 4.037095 -0.265692 -0.881608 28 6 0 6.333031 -0.185134 0.687675 29 6 0 5.244476 0.078300 -1.459416 30 6 0 6.401151 0.120757 -0.675783 31 6 0 7.651181 0.474060 -1.265736 32 1 0 -1.516317 -1.984651 1.025788 33 1 0 -0.338657 1.115815 1.145270 34 1 0 -1.705265 0.377009 1.998954 35 1 0 -0.101527 -2.047629 -1.677070 36 1 0 -1.756191 -2.607053 -1.386146 37 1 0 -0.393817 -3.444332 -0.632732 38 1 0 -1.026856 1.259218 -1.300679 39 1 0 -2.679468 0.074677 -2.539640 40 1 0 -5.971751 -1.258849 0.891600 41 1 0 -5.066912 -0.258228 -3.176689 42 1 0 -3.653788 1.967921 2.354814 43 1 0 3.073763 -1.158456 3.221038 44 1 0 -3.098806 4.356373 -1.001084 45 1 0 5.085975 -0.768422 2.306857 46 1 0 3.137389 -0.300116 -1.477304 47 1 0 7.227804 -0.154482 1.292088 48 1 0 5.298380 0.314729 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941205 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075661 4.858878 7 N 5.852254 4.488359 6.283967 2.841158 1.350206 8 N 7.008596 4.511493 5.880364 4.799391 2.183562 9 N 9.328481 12.824451 15.686461 9.475184 11.222715 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543373 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140882 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251760 9.921528 4.310581 5.664838 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583624 21 C 5.785889 3.399350 5.780868 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029157 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626106 11.066799 5.110371 6.666157 25 C 6.972012 4.996958 6.157705 4.057075 2.083995 26 C 4.692372 8.702027 12.365268 6.453760 7.744197 27 C 4.963144 8.060665 11.000249 4.866841 6.836231 28 C 6.063410 9.975122 13.459813 7.382110 8.796675 29 C 6.277320 9.418912 12.211817 6.037396 8.005908 30 C 6.748413 10.301509 13.394099 7.206652 8.917433 31 C 8.171194 11.689856 14.646615 8.435521 10.172394 32 H 2.788439 2.392062 6.060898 3.296001 4.032906 33 H 3.236815 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297485 6.429553 3.339575 2.055346 35 H 4.386822 4.974418 6.910274 2.510474 5.181424 36 H 4.820699 3.960177 5.425541 3.092617 5.111942 37 H 3.909476 4.667604 7.042274 3.831247 5.900320 38 H 5.131430 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648162 2.990834 5.848362 4.863903 2.123796 43 H 2.442501 6.799926 11.062955 6.058416 6.586831 44 H 7.925237 5.990236 6.566739 4.655621 3.121582 45 H 4.421343 8.664774 12.603413 6.928493 7.922009 46 H 4.892427 7.452369 10.082129 3.978400 6.234622 47 H 6.760321 10.823904 14.448646 8.405928 9.670262 48 H 7.097918 9.901322 12.328214 6.219004 8.363702 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028576 2.251488 0.000000 9 N 7.589603 10.927301 13.014651 0.000000 10 C 3.206185 2.955332 4.401940 10.344258 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578355 2.420361 3.594055 10.432472 1.543457 13 C 4.636149 3.281026 4.147212 11.760420 1.526419 14 C 2.980716 5.377093 6.881298 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074053 4.245548 12.877121 2.557947 17 C 5.434153 3.598441 4.517655 12.113657 2.540579 18 C 1.375804 6.064860 7.816863 6.845028 4.389816 19 C 6.826868 4.960200 4.705575 14.159958 3.846170 20 C 6.768943 4.565540 4.953551 13.457557 3.829731 21 C 6.083419 2.197314 1.321092 12.484097 3.520770 22 C 2.309352 6.452583 7.902827 7.752256 4.739253 23 C 7.345178 5.140466 5.021247 14.397408 4.310279 24 C 2.448509 6.838692 8.751105 5.378753 5.505912 25 C 6.509614 1.320303 1.352112 12.077656 4.057655 26 C 3.734554 7.966529 9.785639 4.820137 6.773419 27 C 2.820570 6.749480 8.844560 4.820504 5.594732 28 C 4.865312 8.865996 10.773624 3.501919 7.877851 29 C 4.202025 7.786045 9.923356 3.501742 6.886316 30 C 5.056064 8.788683 10.840638 2.586256 7.930892 31 C 6.448531 9.942131 12.019693 1.159566 9.250681 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018102 2.715259 4.196050 9.465024 2.150614 34 H 3.977928 3.295398 3.911182 11.034257 2.194112 35 H 2.727928 5.317471 7.084602 9.207678 2.809729 36 H 4.013358 5.452003 6.765713 10.959802 2.750794 37 H 3.219153 6.383884 7.831068 10.050993 3.485419 38 H 3.790178 2.022802 4.123732 9.716957 1.926986 39 H 5.191718 3.547275 4.890939 11.395010 2.708223 40 H 7.568753 5.763578 5.187661 15.010998 4.704393 41 H 7.498586 5.172758 5.592532 13.845941 4.699424 42 H 6.386919 3.221634 2.148621 13.041262 3.915789 43 H 3.348711 7.281869 8.626979 7.722458 5.747007 44 H 7.239658 2.096558 2.144267 12.325530 4.891234 45 H 4.094921 8.303958 9.957186 5.620078 7.044807 46 H 2.438957 6.066071 8.218934 5.636973 4.839108 47 H 5.828523 9.780597 11.619402 3.483780 8.844216 48 H 4.828578 7.985794 10.188236 3.483553 7.230025 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400777 5.861078 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803953 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473697 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544378 6.993961 5.289874 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641916 8.275842 6.581954 4.716049 27 C 5.193733 5.855770 7.017973 5.293050 4.109125 28 C 7.334764 7.787337 9.377851 7.640420 5.960102 29 C 6.552107 7.126288 8.283915 6.557418 5.490833 30 C 7.512360 8.003380 9.385784 7.633683 6.287967 31 C 8.884062 9.332910 10.683622 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718291 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640804 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758294 6.230449 5.516816 43 H 4.933402 5.329780 7.130538 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334658 6.773540 8.533606 6.910633 4.843367 46 H 4.539869 5.300325 6.186479 4.506397 3.702117 47 H 8.272128 8.666202 10.353239 8.623492 6.853538 48 H 7.012098 7.590903 8.540876 6.864686 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182195 6.836700 4.138300 4.804044 22 C 6.631743 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715280 1.466499 9.231359 9.083572 25 C 4.525769 4.135533 7.347488 5.119592 4.766147 26 C 9.090100 9.062551 2.502867 10.451023 10.430053 27 C 8.091998 7.500432 2.474438 9.379338 8.864649 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407864 8.663137 3.750577 10.676652 10.014349 30 C 10.429540 9.877769 4.258803 11.740459 11.245545 31 C 11.772424 11.092410 5.685472 13.067292 12.448014 32 H 2.762490 3.830869 4.305378 3.980724 4.797097 33 H 4.117815 4.453453 3.631110 5.440120 5.704004 34 H 2.948165 4.200756 4.651275 4.234473 5.202708 35 H 4.557748 3.782409 4.045058 5.572969 4.940527 36 H 3.381210 2.936680 5.318398 4.156158 3.786680 37 H 4.560056 4.568752 4.300785 5.513561 5.517198 38 H 3.949288 2.842457 4.895573 4.994731 4.151019 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353319 4.695444 7.065957 4.017539 5.210524 43 H 7.544091 8.250251 2.210294 8.889737 9.512436 44 H 5.393300 4.648485 8.085408 5.858488 5.160679 45 H 9.206239 9.448570 2.733141 10.574158 10.794219 46 H 7.338508 6.552929 2.660273 8.577211 7.901464 47 H 11.206767 11.074431 4.640910 12.568374 12.452178 48 H 9.750507 8.750949 4.615154 10.960865 10.063894 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761438 8.801050 0.000000 24 C 7.896519 2.531827 9.738165 0.000000 25 C 2.087154 7.657213 5.202265 8.122719 0.000000 26 C 8.912032 3.017853 11.033329 1.399103 9.211186 27 C 8.141814 3.764943 9.692285 1.398723 8.032302 28 C 9.995414 4.397584 12.129768 2.417553 10.092138 29 C 9.312825 4.943828 10.918478 2.418304 9.024440 30 C 10.181311 5.202190 12.082176 2.792498 10.010698 31 C 11.436604 6.605410 13.347101 4.219186 11.124048 32 H 4.767347 4.221305 4.829483 5.677520 5.908321 33 H 3.238307 3.780994 6.088313 4.662188 3.880042 34 H 2.642331 4.406372 5.187464 5.937637 4.126722 35 H 6.316112 4.846489 5.701579 4.826161 6.494173 36 H 5.972454 5.788613 4.296658 6.344202 6.424800 37 H 6.863818 4.692743 5.909573 5.329487 7.510079 38 H 3.744415 5.590441 5.040294 5.599663 3.221452 39 H 4.668033 7.182963 3.362981 7.318980 4.213235 40 H 4.590020 8.502950 2.156413 9.959696 5.817720 41 H 5.635116 9.354000 2.137026 9.740814 5.273939 42 H 1.077114 6.822409 4.895915 8.238599 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732725 1.077061 45 H 9.000390 2.719281 11.276681 2.156618 9.517761 46 H 7.565656 4.027283 8.792268 2.139469 7.354214 47 H 10.826294 5.055448 13.115512 3.397027 10.980735 48 H 9.686731 5.882199 11.069732 3.398080 9.186016 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367459 33 H 5.702884 5.016373 6.812730 6.247575 7.052048 34 H 6.926216 6.456423 8.163924 7.768426 8.540132 35 H 6.178342 4.575615 7.103833 5.757316 6.927430 36 H 7.654062 6.268867 8.694937 7.498388 8.630631 37 H 6.517181 5.458817 7.590542 6.699454 7.673546 38 H 6.893240 5.305146 7.759359 6.383523 7.540681 39 H 8.694850 6.926553 9.576440 7.997235 9.270044 40 H 11.122618 10.213110 12.353223 11.537720 12.547856 41 H 11.112816 9.388844 12.037332 10.458824 11.743706 42 H 9.189150 8.637890 10.351404 9.863981 10.662942 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823994 8.502872 10.603619 9.387349 10.406509 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370323 3.318742 0.000000 34 H 9.910131 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719875 4.512884 1.770736 37 H 8.970869 2.478177 4.894821 4.821650 1.768291 38 H 8.713554 4.021779 2.544966 3.482256 3.454438 39 H 10.416556 4.278554 4.487975 4.651807 3.448766 40 H 13.901127 4.516158 6.118425 4.701613 6.455987 41 H 12.881688 5.766114 6.551620 6.204150 5.486881 42 H 11.964210 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596274 5.166261 5.904621 44 H 11.432612 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858862 6.894037 6.664700 46 H 4.584586 5.546179 4.578826 5.999513 3.685686 47 H 2.667728 8.937566 7.673757 8.976740 8.131359 48 H 2.667348 8.015275 6.767204 8.330995 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061808 4.609113 2.381026 0.000000 40 H 4.977622 6.181688 5.966467 4.938707 0.000000 41 H 4.436654 6.201677 4.705753 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337542 4.233910 43 H 6.830302 5.665764 6.565528 8.234421 9.341182 44 H 7.102126 8.264602 3.738329 4.569017 6.585346 45 H 7.989622 6.769771 7.381893 9.192467 11.158708 46 H 5.410858 4.803000 4.450129 5.924934 9.460830 47 H 9.690212 8.521570 8.767007 10.624909 13.251727 48 H 7.718277 7.075597 6.509107 7.981506 11.877621 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468203 4.156292 9.291946 0.000000 45 H 11.550355 9.158238 2.244293 10.207675 0.000000 46 H 8.378557 8.120912 4.776528 7.797422 4.282076 47 H 13.082079 11.137461 4.688803 11.499797 2.448287 48 H 10.402361 10.322899 6.323708 9.440927 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004420012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606258547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000618 -0.000003274 -0.000001989 2 9 0.000000401 -0.000003335 -0.000000831 3 9 0.000000131 0.000000014 -0.000000523 4 8 -0.000000206 0.000001380 0.000000617 5 7 -0.000000481 -0.000001817 0.000003047 6 7 0.000000402 0.000000163 -0.000001358 7 7 -0.000000861 -0.000000179 0.000003823 8 7 -0.000000847 -0.000002245 0.000004938 9 7 -0.000000383 0.000004835 0.000000361 10 6 0.000000049 -0.000000277 -0.000000023 11 6 0.000000435 -0.000000630 -0.000001838 12 6 -0.000000161 -0.000001833 0.000001328 13 6 0.000000066 -0.000000203 -0.000000101 14 6 0.000000599 0.000001009 -0.000003090 15 6 0.000000450 -0.000001049 -0.000001708 16 6 0.000000179 -0.000001754 -0.000000473 17 6 -0.000000159 0.000001405 0.000000079 18 6 0.000000304 -0.000000673 -0.000001402 19 6 0.000000261 -0.000001692 -0.000000712 20 6 -0.000000122 0.000001497 0.000000029 21 6 -0.000000674 -0.000002749 0.000003639 22 6 0.000000541 -0.000002457 -0.000001712 23 6 0.000000097 -0.000000055 -0.000000397 24 6 0.000000141 0.000000488 -0.000000996 25 6 -0.000001202 -0.000000434 0.000005339 26 6 0.000000232 -0.000000211 -0.000001049 27 6 -0.000000017 0.000002343 -0.000000554 28 6 0.000000102 0.000000893 -0.000000686 29 6 -0.000000209 0.000003461 -0.000000220 30 6 -0.000000141 0.000002737 -0.000000259 31 6 -0.000000292 0.000003875 0.000000091 32 1 0.000000624 -0.000001815 -0.000002371 33 1 -0.000000221 -0.000001625 0.000001645 34 1 0.000000029 -0.000003176 0.000000815 35 1 0.000000423 0.000002209 -0.000002594 36 1 0.000000584 0.000001333 -0.000003189 37 1 0.000000911 0.000000722 -0.000004416 38 1 -0.000000521 0.000001421 0.000001911 39 1 -0.000000261 0.000002604 0.000000466 40 1 0.000000421 -0.000002912 -0.000001015 41 1 -0.000000229 0.000002760 0.000000246 42 1 -0.000000380 -0.000004218 0.000003095 43 1 0.000000594 -0.000003412 -0.000001679 44 1 -0.000001356 0.000000390 0.000006233 45 1 0.000000402 -0.000001624 -0.000001339 46 1 -0.000000064 0.000002880 -0.000000539 47 1 0.000000130 0.000000346 -0.000000727 48 1 -0.000000340 0.000004886 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 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 0.000000151 RMS 0.000000027 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -7.28D-12 DEPred=-2.01D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00265 0.00321 0.00358 0.00632 Eigenvalues --- 0.00845 0.00996 0.01305 0.01499 0.01602 Eigenvalues --- 0.01771 0.01876 0.01993 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02236 Eigenvalues --- 0.02248 0.02255 0.02262 0.02285 0.02295 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02517 Eigenvalues --- 0.02548 0.02796 0.02957 0.03271 0.04072 Eigenvalues --- 0.04937 0.05123 0.05242 0.05509 0.05665 Eigenvalues --- 0.05696 0.05747 0.06024 0.06553 0.06723 Eigenvalues --- 0.07564 0.08286 0.08561 0.09398 0.12473 Eigenvalues --- 0.14743 0.15172 0.15509 0.15913 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16082 0.16109 0.16568 0.17449 Eigenvalues --- 0.18153 0.19985 0.20622 0.21923 0.22171 Eigenvalues --- 0.22609 0.22851 0.23060 0.24022 0.24070 Eigenvalues --- 0.24288 0.24613 0.24767 0.24987 0.25056 Eigenvalues --- 0.25208 0.25886 0.26968 0.27088 0.27931 Eigenvalues --- 0.28718 0.29513 0.30000 0.30827 0.32703 Eigenvalues --- 0.33316 0.33656 0.34280 0.34695 0.34981 Eigenvalues --- 0.35030 0.35054 0.35347 0.35510 0.35815 Eigenvalues --- 0.35936 0.35950 0.35981 0.36021 0.36072 Eigenvalues --- 0.36157 0.36384 0.36518 0.36602 0.36854 Eigenvalues --- 0.37522 0.41398 0.42415 0.42763 0.43098 Eigenvalues --- 0.43803 0.44818 0.45800 0.46415 0.47036 Eigenvalues --- 0.47259 0.47584 0.48016 0.48219 0.48448 Eigenvalues --- 0.48960 0.49649 0.50448 0.51332 0.52944 Eigenvalues --- 0.53610 0.53837 0.56113 0.56964 0.61991 Eigenvalues --- 0.65503 0.66256 1.28412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.42077197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28145459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 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-0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.242368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564381 2.599750 2 9 0 -3.557551 -0.955297 1.729930 3 9 0 -6.923243 -0.957194 -1.512701 4 8 0 -0.782802 0.323092 -1.210247 5 7 0 -2.190548 1.985939 0.815594 6 7 0 1.565209 -1.041314 0.233670 7 7 0 -1.982720 2.729265 -0.292255 8 7 0 -3.806383 3.454612 0.811068 9 7 0 8.667092 0.760905 -1.745552 10 6 0 -1.503990 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272748 12 6 0 -1.380968 0.814011 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470680 -0.935642 15 6 0 0.493456 -1.360924 0.887025 16 6 0 -3.929609 -0.773153 0.442980 17 6 0 -3.407208 -0.213272 -1.795955 18 6 0 2.658374 -0.932557 1.061920 19 6 0 -5.260544 -0.969097 0.133827 20 6 0 -4.733945 -0.399385 -2.159470 21 6 0 -3.286349 2.421597 1.449607 22 6 0 2.399051 -1.179726 2.382776 23 6 0 -5.637134 -0.774506 -1.182897 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976774 3.597030 -0.247077 26 6 0 5.120961 -0.528572 1.253769 27 6 0 4.037072 -0.265618 -0.881588 28 6 0 6.333037 -0.185191 0.687661 29 6 0 5.244449 0.078384 -1.459396 30 6 0 6.401138 0.120776 -0.675780 31 6 0 7.651165 0.474090 -1.265734 32 1 0 -1.516322 -1.984648 1.025802 33 1 0 -0.338649 1.115815 1.145256 34 1 0 -1.705258 0.377022 1.998948 35 1 0 -0.101530 -2.047654 -1.677054 36 1 0 -1.756196 -2.607070 -1.386127 37 1 0 -0.393826 -3.444347 -0.632705 38 1 0 -1.026850 1.259199 -1.300694 39 1 0 -2.679463 0.074647 -2.539645 40 1 0 -5.971753 -1.258826 0.891610 41 1 0 -5.066909 -0.258258 -3.176691 42 1 0 -3.653774 1.967944 2.354799 43 1 0 3.073764 -1.158464 3.221044 44 1 0 -3.098787 4.356366 -1.001120 45 1 0 5.085997 -0.768552 2.306831 46 1 0 3.137355 -0.299993 -1.477270 47 1 0 7.227821 -0.154592 1.292060 48 1 0 5.298341 0.314872 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941219 3.369803 6.039983 2.975036 0.000000 6 N 2.557699 5.337496 8.666643 3.075655 4.858868 7 N 5.852269 4.488354 6.283967 2.841158 1.350206 8 N 7.008610 4.511487 5.880370 4.799393 2.183563 9 N 9.328481 12.824438 15.686447 9.475164 11.222678 10 C 3.786651 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344870 2.384912 3.809208 12 C 3.543386 2.883945 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140887 6.358497 2.807247 4.993338 15 C 1.743266 4.157605 7.805710 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310579 5.664833 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101264 2.349997 4.127291 4.583628 21 C 5.785902 3.399345 5.780874 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029161 5.791538 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066794 5.110363 6.666143 25 C 6.972026 4.996952 6.157709 4.057077 2.083995 26 C 4.692373 8.702033 12.365271 6.453768 7.744218 27 C 4.963142 8.060644 11.000232 4.866805 6.836167 28 C 6.063411 9.975125 13.459812 7.382112 8.796685 29 C 6.277318 9.418891 12.211798 6.037360 8.005843 30 C 6.748412 10.301498 13.394088 7.206635 8.917404 31 C 8.171193 11.689844 14.646602 8.435501 10.172361 32 H 2.788439 2.392065 6.060895 3.296001 4.032905 33 H 3.236831 3.872038 7.397229 2.524693 2.072516 34 H 3.184699 2.297484 6.429555 3.339576 2.055346 35 H 4.386818 4.974421 6.910274 2.510473 5.181425 36 H 4.820696 3.960182 5.425541 3.092616 5.111943 37 H 3.909466 4.667608 7.042273 3.831247 5.900320 38 H 5.131441 4.526932 6.302762 0.971616 2.522106 39 H 6.390513 4.478960 4.486533 2.329452 3.892262 40 H 6.938967 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648173 2.990828 5.848368 4.863904 2.123795 43 H 2.442501 6.799929 11.062957 6.058420 6.586838 44 H 7.925251 5.990230 6.566742 4.655623 3.121582 45 H 4.421345 8.664791 12.603423 6.928515 7.922065 46 H 4.892423 7.452336 10.082103 3.978337 6.234521 47 H 6.760322 10.823914 14.448650 8.405939 9.670293 48 H 7.097916 9.901292 12.328187 6.218953 8.363608 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927259 13.014605 0.000000 10 C 3.206180 2.955332 4.401941 10.344241 0.000000 11 C 2.479799 4.452502 5.824846 10.010198 1.553488 12 C 3.578345 2.420361 3.594056 10.432444 1.543457 13 C 4.636144 3.281026 4.147214 11.760404 1.526419 14 C 2.980720 5.377093 6.881300 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245547 12.877107 2.557947 17 C 5.434148 3.598445 4.517663 12.113640 2.540580 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826865 4.960198 4.705575 14.159944 3.846170 20 C 6.768939 4.565543 4.953560 13.457540 3.829731 21 C 6.083409 2.197314 1.321092 12.484057 3.520771 22 C 2.309352 6.452590 7.902833 7.752256 4.739256 23 C 7.345174 5.140466 5.021253 14.397393 4.310279 24 C 2.448508 6.838678 8.751089 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077609 4.057656 26 C 3.734552 7.966553 9.785663 4.820137 6.773426 27 C 2.820569 6.749410 8.844489 4.820504 5.594702 28 C 4.865310 8.866008 10.773636 3.501919 7.877852 29 C 4.202024 7.785972 9.923280 3.501742 6.886287 30 C 5.056062 8.788651 10.840603 2.586256 7.930878 31 C 6.448529 9.942093 12.019652 1.159566 9.250665 32 H 3.318612 4.916887 5.905593 10.905062 2.132820 33 H 3.018090 2.715259 4.196050 9.464993 2.150613 34 H 3.977919 3.295398 3.911182 11.034232 2.194113 35 H 2.727930 5.317471 7.084604 9.207682 2.809729 36 H 4.013360 5.452003 6.765716 10.959806 2.750794 37 H 3.219160 6.383884 7.831070 10.051009 3.485419 38 H 3.790171 2.022803 4.123734 9.716928 1.926986 39 H 5.191712 3.547282 4.890950 11.394991 2.708223 40 H 7.568751 5.763574 5.187659 15.010986 4.704393 41 H 7.498581 5.172763 5.592544 13.845924 4.699424 42 H 6.386909 3.221634 2.148621 13.041225 3.915789 43 H 3.348711 7.281877 8.626985 7.722458 5.747010 44 H 7.239649 2.096558 2.144267 12.325479 4.891235 45 H 4.094917 8.304019 9.957251 5.620078 7.044827 46 H 2.438958 6.065957 8.218823 5.636973 4.839060 47 H 5.828520 9.780632 11.619439 3.483780 8.844225 48 H 4.828578 7.985686 10.188125 3.483552 7.229985 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712490 4.803955 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432151 5.994422 5.376885 22 C 3.901945 4.473702 6.137180 4.769694 2.429279 23 C 5.049918 5.066328 2.783876 5.155889 6.497122 24 C 4.919847 5.544366 6.993954 5.289876 3.574059 25 C 5.581897 3.464031 3.998316 6.491622 6.157109 26 C 6.148109 6.641932 8.275847 6.581941 4.716048 27 C 5.193732 5.855719 7.017949 5.293071 4.109124 28 C 7.334761 7.787343 9.377852 7.640411 5.960100 29 C 6.552105 7.126238 8.283890 6.557438 5.490832 30 C 7.512357 8.003358 9.385771 7.633688 6.287965 31 C 8.884059 9.332884 10.683607 8.931558 7.696391 32 H 1.090417 2.802136 2.632080 2.152618 2.108910 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893254 4.193746 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334654 6.773583 8.533622 6.910606 4.843365 46 H 4.539868 5.300244 6.186441 4.506437 3.702116 47 H 8.272125 8.666224 10.353246 8.623475 6.853537 48 H 7.012096 7.590833 8.540841 6.864717 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182202 6.836694 4.138301 4.804051 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525767 4.135541 7.347484 5.119591 4.766155 26 C 9.090105 9.062555 2.502867 10.451028 10.430056 27 C 8.091977 7.500408 2.474437 9.379319 8.864628 28 C 10.282387 10.051941 3.768524 11.633244 11.429354 29 C 9.407842 8.663112 3.750576 10.676632 10.014326 30 C 10.429529 9.877755 4.258802 11.740449 11.245532 31 C 11.772410 11.092395 5.685472 13.067280 12.447999 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948165 4.200759 4.651269 4.234474 5.202710 35 H 4.557751 3.782407 4.045057 5.572971 4.940525 36 H 3.381214 2.936677 5.318398 4.156161 3.786677 37 H 4.560059 4.568749 4.300786 5.513563 5.517195 38 H 3.949287 2.842457 4.895571 4.994730 4.151019 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353319 4.695450 7.065951 4.017541 5.210531 43 H 7.544093 8.250253 2.210294 8.889740 9.512437 44 H 5.393298 4.648493 8.085404 5.858486 5.160687 45 H 9.206254 9.448583 2.733140 10.574171 10.794230 46 H 7.338475 6.552891 2.660271 8.577182 7.901433 47 H 11.206775 11.074436 4.640910 12.568381 12.452182 48 H 9.750476 8.750913 4.615154 10.960837 10.063862 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761443 8.801051 0.000000 24 C 7.896503 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202268 8.122704 0.000000 26 C 8.912054 3.017855 11.033332 1.399103 9.211212 27 C 8.141750 3.764940 9.692266 1.398723 8.032228 28 C 9.995423 4.397586 12.129768 2.417553 10.092151 29 C 9.312758 4.943826 10.918458 2.418304 9.024361 30 C 10.181280 5.202190 12.082164 2.792497 10.010662 31 C 11.436567 6.605410 13.347087 4.219186 11.124005 32 H 4.767347 4.221306 4.829481 5.677521 5.908321 33 H 3.238307 3.781001 6.088313 4.662173 3.880041 34 H 2.642331 4.406375 5.187466 5.937625 4.126722 35 H 6.316113 4.846485 5.701580 4.826161 6.494175 36 H 5.972457 5.788611 4.296658 6.344203 6.424803 37 H 6.863819 4.692738 5.909572 5.329493 7.510081 38 H 3.744417 5.590447 5.040293 5.599653 3.221454 39 H 4.668042 7.182964 3.362981 7.318973 4.213246 40 H 4.590019 8.502952 2.156412 9.959692 5.817718 41 H 5.635126 9.354001 2.137026 9.740808 5.273949 42 H 1.077115 6.822412 4.895920 8.238584 3.143566 43 H 7.510384 1.076282 9.768412 2.937890 8.441066 44 H 3.128030 8.504428 5.727311 8.732709 1.077061 45 H 9.000448 2.719285 11.276692 2.156617 9.517827 46 H 7.565555 4.027279 8.792239 2.139469 7.354096 47 H 10.826326 5.055451 13.115517 3.397027 10.980772 48 H 9.686634 5.882196 11.069703 3.398080 9.185899 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798945 6.118283 8.060076 7.492686 8.367459 33 H 5.702904 5.016312 6.812738 6.247516 7.052021 34 H 6.926230 6.456379 8.163930 7.768382 8.540111 35 H 6.178328 4.575636 7.103822 5.757335 6.927433 36 H 7.654050 6.268884 8.694928 7.498404 8.630633 37 H 6.517161 5.458857 7.590530 6.699492 7.673558 38 H 6.893256 5.305094 7.759365 6.383471 7.540658 39 H 8.694853 6.926527 9.576438 7.997208 9.270029 40 H 11.122622 10.213093 12.353224 11.537701 12.547846 41 H 11.112818 9.388824 12.037330 10.458802 11.743693 42 H 9.189169 8.637830 10.351412 9.863919 10.662913 43 H 2.908255 4.307751 4.241243 5.305486 5.281393 44 H 9.824022 8.502795 10.603633 9.387265 10.406472 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370293 3.318743 0.000000 34 H 9.910107 2.561288 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686576 0.000000 36 H 9.899822 2.502468 4.719874 4.512885 1.770736 37 H 8.970883 2.478177 4.894821 4.821650 1.768291 38 H 8.713527 4.021779 2.544966 3.482257 3.454438 39 H 10.416538 4.278551 4.487977 4.651810 3.448762 40 H 13.901116 4.516158 6.118425 4.701614 6.455990 41 H 12.881672 5.766110 6.551622 6.204153 5.486879 42 H 11.964176 4.685927 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596281 5.166265 5.904618 44 H 11.432566 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834511 5.858914 6.894076 6.664673 46 H 4.584586 5.546182 4.578729 5.999445 3.685730 47 H 2.667728 8.937564 7.673783 8.976760 8.131341 48 H 2.667348 8.015278 6.767122 8.330935 5.952945 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061801 4.609107 2.381028 0.000000 40 H 4.977627 6.181691 5.966465 4.938707 0.000000 41 H 4.436649 6.201672 4.705754 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337549 4.233909 43 H 6.830300 5.665759 6.565534 8.234423 9.341184 44 H 7.102128 8.264604 3.738331 4.569028 6.585343 45 H 7.989599 6.769727 7.381931 9.192479 11.158721 46 H 5.410892 4.803071 4.450040 5.924893 9.460803 47 H 9.690196 8.521544 8.767027 10.624914 13.251734 48 H 7.718303 7.075654 6.509030 7.981467 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468214 4.156292 9.291954 0.000000 45 H 11.550364 9.158292 2.244303 10.207743 0.000000 46 H 8.378527 8.120820 4.776523 7.797299 4.282076 47 H 13.082082 11.137490 4.688808 11.499838 2.448289 48 H 10.402329 10.322811 6.323704 9.440801 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009994722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611833258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000620 -0.000003257 -0.000002133 2 9 0.000000380 -0.000003343 -0.000000831 3 9 0.000000120 0.000000013 -0.000000511 4 8 -0.000000257 0.000001403 0.000000605 5 7 -0.000000561 -0.000001619 0.000002994 6 7 0.000000236 0.000000116 -0.000001350 7 7 -0.000000734 -0.000000109 0.000003921 8 7 -0.000000863 -0.000002182 0.000005269 9 7 -0.000000468 0.000004808 0.000000396 10 6 0.000000014 -0.000000368 0.000000067 11 6 0.000000427 -0.000000524 -0.000001819 12 6 -0.000000155 -0.000001812 0.000001372 13 6 0.000000018 -0.000000192 -0.000000275 14 6 0.000000613 0.000000976 -0.000003144 15 6 0.000000490 -0.000001016 -0.000001691 16 6 0.000000216 -0.000001745 -0.000000486 17 6 -0.000000072 0.000001408 0.000000240 18 6 0.000000237 -0.000000657 -0.000001352 19 6 0.000000297 -0.000001702 -0.000000664 20 6 -0.000000151 0.000001482 0.000000048 21 6 -0.000000670 -0.000003030 0.000003633 22 6 0.000000563 -0.000002512 -0.000001532 23 6 0.000000097 -0.000000039 -0.000000494 24 6 0.000000294 0.000000491 -0.000000945 25 6 -0.000001132 -0.000000686 0.000005061 26 6 0.000000268 -0.000000173 -0.000001046 27 6 -0.000000044 0.000002338 -0.000000703 28 6 -0.000000005 0.000000895 -0.000000629 29 6 -0.000000134 0.000003432 -0.000000172 30 6 -0.000000102 0.000002774 -0.000000374 31 6 -0.000000238 0.000003882 0.000000069 32 1 0.000000662 -0.000001832 -0.000002366 33 1 -0.000000250 -0.000001631 0.000001655 34 1 0.000000034 -0.000003166 0.000000732 35 1 0.000000394 0.000002193 -0.000002564 36 1 0.000000608 0.000001335 -0.000003181 37 1 0.000000900 0.000000731 -0.000004426 38 1 -0.000000511 0.000001448 0.000001897 39 1 -0.000000270 0.000002607 0.000000485 40 1 0.000000409 -0.000002922 -0.000001009 41 1 -0.000000250 0.000002768 0.000000239 42 1 -0.000000395 -0.000004145 0.000003064 43 1 0.000000602 -0.000003391 -0.000001696 44 1 -0.000001370 0.000000471 0.000006180 45 1 0.000000401 -0.000001605 -0.000001347 46 1 -0.000000074 0.000002856 -0.000000538 47 1 0.000000150 0.000000371 -0.000000712 48 1 -0.000000342 0.000004861 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 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 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= -4.37D-11 DEPred=-1.24D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00237 0.00330 0.00388 0.00631 Eigenvalues --- 0.00849 0.00997 0.01342 0.01504 0.01602 Eigenvalues --- 0.01767 0.01876 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02211 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02295 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02520 Eigenvalues --- 0.02551 0.02795 0.02951 0.03274 0.04083 Eigenvalues --- 0.04939 0.05185 0.05244 0.05488 0.05658 Eigenvalues --- 0.05682 0.05747 0.06029 0.06560 0.06730 Eigenvalues --- 0.07548 0.08294 0.08547 0.09402 0.12482 Eigenvalues --- 0.14829 0.15177 0.15514 0.15921 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16011 0.16024 Eigenvalues --- 0.16031 0.16083 0.16109 0.16550 0.17450 Eigenvalues --- 0.18164 0.19997 0.20670 0.21931 0.22204 Eigenvalues --- 0.22640 0.22877 0.23110 0.24018 0.24132 Eigenvalues --- 0.24288 0.24624 0.24768 0.24987 0.25059 Eigenvalues --- 0.25200 0.25881 0.27047 0.27093 0.27955 Eigenvalues --- 0.28714 0.29512 0.30014 0.30835 0.32698 Eigenvalues --- 0.33342 0.33643 0.34246 0.34698 0.34981 Eigenvalues --- 0.35033 0.35057 0.35347 0.35515 0.35822 Eigenvalues --- 0.35936 0.35951 0.35982 0.36022 0.36073 Eigenvalues --- 0.36158 0.36392 0.36521 0.36604 0.36853 Eigenvalues --- 0.37563 0.41453 0.42431 0.42766 0.43090 Eigenvalues --- 0.43805 0.44862 0.45801 0.46418 0.47047 Eigenvalues --- 0.47319 0.47618 0.48037 0.48237 0.48455 Eigenvalues --- 0.48939 0.49721 0.50410 0.51369 0.52911 Eigenvalues --- 0.53607 0.53835 0.56175 0.56962 0.62006 Eigenvalues --- 0.65508 0.66398 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.59681867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26394532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06434 0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 -0.00000 0.00000 -0.00001 -0.00001 1.97098 D14 -2.23643 0.00000 0.00000 -0.00001 -0.00001 -2.23644 D15 -0.16929 0.00000 0.00000 -0.00001 -0.00001 -0.16930 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01608 -0.00000 0.00000 0.00001 0.00001 -3.01608 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 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1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 0.00000 0.00000 -0.00000 -0.00000 -3.04003 D49 0.10125 0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93773 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 0.00000 -0.00001 -0.00001 2.20354 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04235 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 -0.00000 0.00000 -0.00002 -0.00002 1.84479 D64 -1.29077 -0.00000 0.00000 -0.00001 -0.00001 -1.29078 D65 -2.27493 -0.00000 0.00000 -0.00002 -0.00002 -2.27494 D66 0.87269 -0.00000 0.00000 -0.00001 -0.00001 0.87267 D67 -0.18640 -0.00000 0.00000 -0.00002 -0.00002 -0.18642 D68 2.96121 -0.00000 0.00000 -0.00001 -0.00001 2.96120 D69 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13625 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 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-0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.056529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564366 2.599743 2 9 0 -3.557551 -0.955321 1.729923 3 9 0 -6.923242 -0.957192 -1.512709 4 8 0 -0.782806 0.323111 -1.210238 5 7 0 -2.190559 1.985936 0.815614 6 7 0 1.565213 -1.041311 0.233662 7 7 0 -1.982729 2.729274 -0.292227 8 7 0 -3.806407 3.454595 0.811089 9 7 0 8.667110 0.760864 -1.745555 10 6 0 -1.503993 -0.181533 -0.113306 11 6 0 -0.863005 -1.542940 0.272739 12 6 0 -1.380976 0.814009 1.059734 13 6 0 -2.968603 -0.394063 -0.487073 14 6 0 -0.774511 -2.470663 -0.935658 15 6 0 0.493459 -1.360917 0.887017 16 6 0 -3.929609 -0.773164 0.442975 17 6 0 -3.407210 -0.213251 -1.795952 18 6 0 2.658377 -0.932550 1.061914 19 6 0 -5.260544 -0.969110 0.133820 20 6 0 -4.733947 -0.399365 -2.159470 21 6 0 -3.286370 2.421578 1.449621 22 6 0 2.399051 -1.179713 2.382771 23 6 0 -5.637134 -0.774502 -1.182902 24 6 0 3.955791 -0.572924 0.480532 25 6 0 -2.976791 3.597029 -0.247049 26 6 0 5.120953 -0.528510 1.253779 27 6 0 4.037094 -0.265688 -0.881608 28 6 0 6.333033 -0.185140 0.687672 29 6 0 5.244475 0.078302 -1.459416 30 6 0 6.401151 0.120755 -0.675785 31 6 0 7.651181 0.474057 -1.265738 32 1 0 -1.516316 -1.984651 1.025790 33 1 0 -0.338657 1.115816 1.145272 34 1 0 -1.705266 0.377010 1.998956 35 1 0 -0.101527 -2.047628 -1.677068 36 1 0 -1.756191 -2.607052 -1.386144 37 1 0 -0.393817 -3.444331 -0.632730 38 1 0 -1.026853 1.259220 -1.300675 39 1 0 -2.679466 0.074680 -2.539638 40 1 0 -5.971751 -1.258851 0.891598 41 1 0 -5.066911 -0.258225 -3.176689 42 1 0 -3.653798 1.967915 2.354807 43 1 0 3.073763 -1.158451 3.221040 44 1 0 -3.098805 4.356372 -1.001086 45 1 0 5.085978 -0.768429 2.306855 46 1 0 3.137387 -0.300109 -1.477303 47 1 0 7.227807 -0.154491 1.292084 48 1 0 5.298378 0.314734 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518633 4.240065 6.279779 0.000000 5 N 4.941203 3.369810 6.039981 2.975035 0.000000 6 N 2.557699 5.337499 8.666646 3.075661 4.858880 7 N 5.852251 4.488362 6.283969 2.841158 1.350206 8 N 7.008595 4.511490 5.880354 4.799387 2.183562 9 N 9.328481 12.824452 15.686460 9.475184 11.222716 10 C 3.786643 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119176 6.344872 2.384911 3.809209 12 C 3.543371 2.883949 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822541 14 C 3.954067 4.140881 6.358497 2.807248 4.993337 15 C 1.743265 4.157605 7.805712 2.977127 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282649 17 C 6.197012 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251761 9.921528 4.310580 5.664839 19 C 6.520934 2.334078 2.340035 4.850408 4.315315 20 C 7.351549 4.101265 2.349997 4.127290 4.583623 21 C 5.785889 3.399347 5.780859 4.212629 1.338862 22 C 1.710311 5.996471 10.105910 5.029156 5.791531 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626107 11.066799 5.110370 6.666158 25 C 6.972009 4.996958 6.157702 4.057073 2.083995 26 C 4.692372 8.702029 12.365269 6.453760 7.744200 27 C 4.963144 8.060665 11.000247 4.866839 6.836230 28 C 6.063410 9.975125 13.459813 7.382110 8.796679 29 C 6.277320 9.418912 12.211815 6.037394 8.005907 30 C 6.748413 10.301510 13.394098 7.206651 8.917435 31 C 8.171194 11.689858 14.646613 8.435520 10.172396 32 H 2.788439 2.392062 6.060899 3.296001 4.032906 33 H 3.236812 3.872041 7.397228 2.524694 2.072516 34 H 3.184686 2.297487 6.429554 3.339575 2.055346 35 H 4.386823 4.974417 6.910273 2.510474 5.181424 36 H 4.820700 3.960175 5.425540 3.092617 5.111942 37 H 3.909479 4.667602 7.042273 3.831247 5.900320 38 H 5.131427 4.526936 6.302764 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329451 3.892254 40 H 6.938965 2.573574 2.603272 5.817686 4.983154 41 H 8.298898 5.180632 2.589083 4.749572 5.408155 42 H 5.648163 2.990828 5.848349 4.863900 2.123796 43 H 2.442501 6.799928 11.062956 6.058414 6.586830 44 H 7.925234 5.990237 6.566737 4.655619 3.121582 45 H 4.421343 8.664777 12.603414 6.928494 7.922014 46 H 4.892427 7.452368 10.082126 3.978397 6.234619 47 H 6.760321 10.823907 14.448646 8.405929 9.670267 48 H 7.097918 9.901322 12.328211 6.219002 8.363700 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028576 2.251488 0.000000 9 N 7.589603 10.927299 13.014655 0.000000 10 C 3.206186 2.955333 4.401936 10.344258 0.000000 11 C 2.479799 4.452502 5.824842 10.010201 1.553488 12 C 3.578357 2.420361 3.594055 10.432474 1.543457 13 C 4.636149 3.281028 4.147205 11.760419 1.526419 14 C 2.980716 5.377094 6.881294 10.012138 2.539395 15 C 1.295252 4.924610 6.456297 8.845392 2.526145 16 C 5.505342 4.074056 4.245542 12.877121 2.557947 17 C 5.434152 3.598442 4.517645 12.113656 2.540579 18 C 1.375804 6.064859 7.816865 6.845028 4.389816 19 C 6.826869 4.960204 4.705568 14.159957 3.846170 20 C 6.768943 4.565542 4.953540 13.457555 3.829731 21 C 6.083421 2.197314 1.321092 12.484102 3.520766 22 C 2.309352 6.452580 7.902828 7.752256 4.739252 23 C 7.345178 5.140469 5.021238 14.397407 4.310279 24 C 2.448508 6.838691 8.751108 5.378753 5.505912 25 C 6.509614 1.320303 1.352112 12.077656 4.057653 26 C 3.734554 7.966530 9.785645 4.820137 6.773421 27 C 2.820570 6.749477 8.844560 4.820504 5.594731 28 C 4.865312 8.865997 10.773631 3.501919 7.877852 29 C 4.202025 7.786042 9.923356 3.501742 6.886315 30 C 5.056064 8.788682 10.840642 2.586256 7.930892 31 C 6.448531 9.942130 12.019698 1.159566 9.250681 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018104 2.715257 4.196051 9.465026 2.150613 34 H 3.977930 3.295398 3.911182 11.034260 2.194112 35 H 2.727927 5.317471 7.084598 9.207677 2.809729 36 H 4.013358 5.452004 6.765707 10.959801 2.750793 37 H 3.219152 6.383884 7.831064 10.050992 3.485419 38 H 3.790177 2.022801 4.123729 9.716954 1.926986 39 H 5.191718 3.547275 4.890930 11.395008 2.708223 40 H 7.568754 5.763582 5.187656 15.010999 4.704393 41 H 7.498585 5.172759 5.592520 13.845938 4.699423 42 H 6.386921 3.221634 2.148621 13.041270 3.915784 43 H 3.348711 7.281865 8.626980 7.722458 5.747006 44 H 7.239658 2.096558 2.144267 12.325529 4.891233 45 H 4.094921 8.303961 9.957196 5.620078 7.044809 46 H 2.438957 6.066066 8.218930 5.636973 4.839107 47 H 5.828522 9.780599 11.619412 3.483780 8.844217 48 H 4.828578 7.985789 10.188234 3.483552 7.230024 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483990 17 C 3.538437 3.649087 1.392205 3.573111 4.871415 18 C 3.659987 4.400778 5.861078 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850045 5.816302 20 C 4.712493 4.803953 2.431744 4.633047 6.126290 21 C 4.793240 2.523255 3.432142 5.994416 5.376886 22 C 3.901945 4.473696 6.137178 4.769698 2.429279 23 C 5.049920 5.066327 2.783876 5.155889 6.497124 24 C 4.919848 5.544379 6.993961 5.289874 3.574060 25 C 5.581894 3.464030 3.998311 6.491618 6.157107 26 C 6.148111 6.641920 8.275842 6.581952 4.716049 27 C 5.193733 5.855770 7.017972 5.293050 4.109125 28 C 7.334763 7.787340 9.377852 7.640419 5.960102 29 C 6.552106 7.126288 8.283914 6.557418 5.490833 30 C 7.512359 8.003382 9.385784 7.633682 6.287967 31 C 8.884062 9.332912 10.683622 8.931551 7.696393 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893253 4.193746 3.015160 35 H 2.153209 4.161255 3.517171 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217853 2.427993 2.676880 3.756187 3.736638 39 H 3.718291 3.897200 2.125170 3.560952 4.885730 40 H 5.153928 5.039864 3.415770 5.640803 6.466017 41 H 5.587653 5.716912 3.413998 5.323701 6.974765 42 H 4.944656 2.859096 3.758285 6.230444 5.516817 43 H 4.933402 5.329778 7.130538 5.814572 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011183 45 H 6.334658 6.773545 8.533607 6.910631 4.843367 46 H 4.539869 5.300323 6.186477 4.506398 3.702117 47 H 8.272128 8.666206 10.353240 8.623490 6.853538 48 H 7.012098 7.590902 8.540875 6.864686 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410787 4.182186 6.836703 4.138292 4.804033 22 C 6.631744 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888032 7.715279 1.466499 9.231359 9.083572 25 C 4.525768 4.135528 7.347488 5.119590 4.766142 26 C 9.090101 9.062551 2.502867 10.451025 10.430053 27 C 8.091997 7.500430 2.474437 9.379337 8.864647 28 C 10.282387 10.051941 3.768524 11.633244 11.429355 29 C 9.407864 8.663135 3.750577 10.676651 10.014346 30 C 10.429541 9.877767 4.258803 11.740459 11.245543 31 C 11.772424 11.092409 5.685473 13.067292 12.448012 32 H 2.762491 3.830870 4.305379 3.980725 4.797099 33 H 4.117815 4.453452 3.631111 5.440121 5.704004 34 H 2.948166 4.200756 4.651276 4.234474 5.202708 35 H 4.557747 3.782409 4.045057 5.572968 4.940526 36 H 3.381209 2.936681 5.318397 4.156156 3.786680 37 H 4.560055 4.568753 4.300785 5.513560 5.517198 38 H 3.949290 2.842458 4.895570 4.994733 4.151021 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353309 4.695433 7.065962 4.017527 5.210511 43 H 7.544091 8.250250 2.210294 8.889738 9.512435 44 H 5.393300 4.648481 8.085407 5.858487 5.160676 45 H 9.206241 9.448571 2.733141 10.574160 10.794220 46 H 7.338507 6.552926 2.660273 8.577209 7.901462 47 H 11.206769 11.074431 4.640910 12.568376 12.452178 48 H 9.750506 8.750946 4.615154 10.960864 10.063891 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761429 8.801050 0.000000 24 C 7.896523 2.531827 9.738165 0.000000 25 C 2.087154 7.657212 5.202262 8.122720 0.000000 26 C 8.912040 3.017853 11.033330 1.399103 9.211190 27 C 8.141815 3.764943 9.692283 1.398723 8.032299 28 C 9.995421 4.397584 12.129768 2.417553 10.092142 29 C 9.312827 4.943828 10.918477 2.418305 9.024438 30 C 10.181316 5.202190 12.082175 2.792498 10.010699 31 C 11.436609 6.605410 13.347100 4.219186 11.124049 32 H 4.767345 4.221306 4.829484 5.677520 5.908320 33 H 3.238310 3.780993 6.088313 4.662190 3.880041 34 H 2.642332 4.406372 5.187464 5.937638 4.126722 35 H 6.316108 4.846489 5.701578 4.826159 6.494171 36 H 5.972448 5.788613 4.296657 6.344201 6.424797 37 H 6.863814 4.692745 5.909572 5.329486 7.510077 38 H 3.744412 5.590437 5.040296 5.599660 3.221449 39 H 4.668024 7.182962 3.362981 7.318979 4.213229 40 H 4.590013 8.502951 2.156412 9.959697 5.817720 41 H 5.635105 9.354000 2.137026 9.740813 5.273933 42 H 1.077114 6.822413 4.895902 8.238605 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441056 44 H 3.128030 8.504419 5.727306 8.732724 1.077061 45 H 9.000400 2.719282 11.276682 2.156618 9.517767 46 H 7.565653 4.027283 8.792265 2.139469 7.354208 47 H 10.826304 5.055449 13.115512 3.397027 10.980740 48 H 9.686731 5.882198 11.069729 3.398080 9.186012 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702888 5.016373 6.812733 6.247575 7.052050 34 H 6.926220 6.456423 8.163928 7.768426 8.540134 35 H 6.178340 4.575615 7.103831 5.757316 6.927429 36 H 7.654060 6.268867 8.694936 7.498387 8.630629 37 H 6.517179 5.458817 7.590540 6.699454 7.673545 38 H 6.893239 5.305141 7.759357 6.383519 7.540679 39 H 8.694849 6.926550 9.576438 7.997233 9.270042 40 H 11.122619 10.213110 12.353224 11.537719 12.547857 41 H 11.112816 9.388842 12.037331 10.458821 11.743704 42 H 9.189160 8.637892 10.351414 9.863984 10.662949 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823997 8.502868 10.603622 9.387346 10.406509 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370325 3.318742 0.000000 34 H 9.910133 2.561288 1.772633 0.000000 35 H 8.162877 3.051399 4.246082 4.686577 0.000000 36 H 9.899817 2.502468 4.719874 4.512884 1.770736 37 H 8.970867 2.478177 4.894822 4.821651 1.768291 38 H 8.713551 4.021779 2.544963 3.482255 3.454439 39 H 10.416554 4.278555 4.487974 4.651806 3.448767 40 H 13.901127 4.516159 6.118426 4.701615 6.455986 41 H 12.881685 5.766116 6.551619 6.204150 5.486881 42 H 11.964218 4.685924 3.630317 2.540548 6.708147 43 H 6.614303 5.154664 4.596272 5.166260 5.904622 44 H 11.432611 6.842592 4.767228 5.174700 7.102946 45 H 4.570280 6.834516 5.858867 6.894042 6.664697 46 H 4.584586 5.546179 4.578824 5.999512 3.685687 47 H 2.667728 8.937566 7.673762 8.976745 8.131357 48 H 2.667348 8.015275 6.767203 8.330995 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061809 4.609114 2.381027 0.000000 40 H 4.977620 6.181686 5.966469 4.938707 0.000000 41 H 4.436655 6.201677 4.705755 2.493301 4.286134 42 H 6.206927 6.988938 4.556933 5.337532 4.233899 43 H 6.830303 5.665766 6.565523 8.234419 9.341183 44 H 7.102123 8.264600 3.738327 4.569012 6.585347 45 H 7.989621 6.769768 7.381893 9.192467 11.158711 46 H 5.410859 4.803003 4.450124 5.924931 9.460828 47 H 9.690210 8.521567 8.767006 10.624908 13.251729 48 H 7.718277 7.075598 6.509102 7.981502 11.877620 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392877 7.468909 0.000000 44 H 5.468198 4.156292 9.291943 0.000000 45 H 11.550355 9.158251 2.244294 10.207680 0.000000 46 H 8.378554 8.120910 4.776528 7.797415 4.282076 47 H 13.082078 11.137473 4.688804 11.499801 2.448288 48 H 10.402357 10.322900 6.323708 9.440922 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900779 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006500122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608338552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 764. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000643 -0.000003319 -0.000002029 2 9 0.000000407 -0.000003334 -0.000000856 3 9 0.000000100 0.000000008 -0.000000530 4 8 -0.000000147 0.000001372 0.000000604 5 7 -0.000000551 -0.000001938 0.000002758 6 7 0.000000405 0.000000128 -0.000001424 7 7 -0.000000957 -0.000000245 0.000004060 8 7 -0.000001097 -0.000002184 0.000004748 9 7 -0.000000358 0.000004823 0.000000354 10 6 0.000000053 -0.000000254 -0.000000002 11 6 0.000000415 -0.000000603 -0.000001835 12 6 -0.000000170 -0.000001733 0.000001362 13 6 0.000000006 -0.000000228 -0.000000082 14 6 0.000000599 0.000000971 -0.000003062 15 6 0.000000387 -0.000001004 -0.000001690 16 6 0.000000244 -0.000001743 -0.000000527 17 6 -0.000000145 0.000001389 0.000000111 18 6 0.000000351 -0.000000670 -0.000001332 19 6 0.000000278 -0.000001693 -0.000000678 20 6 -0.000000082 0.000001503 0.000000006 21 6 -0.000000291 -0.000002723 0.000003849 22 6 0.000000536 -0.000002444 -0.000001709 23 6 0.000000083 -0.000000051 -0.000000396 24 6 0.000000123 0.000000492 -0.000001007 25 6 -0.000001064 -0.000000366 0.000005353 26 6 0.000000263 -0.000000212 -0.000001031 27 6 -0.000000023 0.000002357 -0.000000571 28 6 0.000000120 0.000000890 -0.000000677 29 6 -0.000000227 0.000003461 -0.000000234 30 6 -0.000000119 0.000002716 -0.000000228 31 6 -0.000000333 0.000003903 0.000000095 32 1 0.000000607 -0.000001791 -0.000002375 33 1 -0.000000262 -0.000001628 0.000001678 34 1 0.000000018 -0.000003186 0.000000793 35 1 0.000000434 0.000002218 -0.000002621 36 1 0.000000609 0.000001337 -0.000003179 37 1 0.000000912 0.000000721 -0.000004427 38 1 -0.000000549 0.000001390 0.000001907 39 1 -0.000000282 0.000002602 0.000000480 40 1 0.000000413 -0.000002913 -0.000001008 41 1 -0.000000240 0.000002759 0.000000236 42 1 -0.000000423 -0.000004243 0.000003112 43 1 0.000000600 -0.000003408 -0.000001691 44 1 -0.000001374 0.000000394 0.000006228 45 1 0.000000395 -0.000001626 -0.000001334 46 1 -0.000000071 0.000002878 -0.000000549 47 1 0.000000117 0.000000344 -0.000000728 48 1 -0.000000349 0.000004884 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000181 RMS 0.000000036 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= 3.18D-12 DEPred=-1.06D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00270 0.00352 0.00357 0.00631 Eigenvalues --- 0.00845 0.00997 0.01324 0.01507 0.01602 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02236 Eigenvalues --- 0.02248 0.02255 0.02262 0.02285 0.02298 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02549 0.02795 0.02956 0.03272 0.04077 Eigenvalues --- 0.04932 0.05144 0.05244 0.05505 0.05656 Eigenvalues --- 0.05689 0.05747 0.06030 0.06566 0.06724 Eigenvalues --- 0.07549 0.08293 0.08545 0.09385 0.12466 Eigenvalues --- 0.14747 0.15141 0.15500 0.15904 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16030 0.16082 0.16109 0.16571 0.17451 Eigenvalues --- 0.18138 0.19984 0.20659 0.21906 0.22171 Eigenvalues --- 0.22618 0.22813 0.23069 0.24007 0.24065 Eigenvalues --- 0.24282 0.24601 0.24768 0.24987 0.25057 Eigenvalues --- 0.25203 0.25883 0.26970 0.27071 0.27932 Eigenvalues --- 0.28714 0.29508 0.30005 0.30802 0.32636 Eigenvalues --- 0.33318 0.33644 0.34243 0.34697 0.34981 Eigenvalues --- 0.35032 0.35056 0.35348 0.35516 0.35815 Eigenvalues --- 0.35935 0.35948 0.35981 0.36021 0.36073 Eigenvalues --- 0.36158 0.36383 0.36517 0.36601 0.36824 Eigenvalues --- 0.37511 0.41427 0.42412 0.42753 0.43090 Eigenvalues --- 0.43805 0.44824 0.45704 0.46414 0.47046 Eigenvalues --- 0.47272 0.47600 0.47983 0.48224 0.48450 Eigenvalues --- 0.48952 0.49656 0.50430 0.51358 0.52869 Eigenvalues --- 0.53610 0.53832 0.56131 0.56962 0.61988 Eigenvalues --- 0.65506 0.66284 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.69638849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36910049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.618362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564384 2.599750 2 9 0 -3.557551 -0.955295 1.729930 3 9 0 -6.923244 -0.957193 -1.512700 4 8 0 -0.782802 0.323090 -1.210247 5 7 0 -2.190546 1.985939 0.815592 6 7 0 1.565208 -1.041314 0.233670 7 7 0 -1.982719 2.729264 -0.292258 8 7 0 -3.806380 3.454613 0.811067 9 7 0 8.667090 0.760909 -1.745551 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863009 -1.542947 0.272748 12 6 0 -1.380968 0.814011 1.059722 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774517 -2.470682 -0.935641 15 6 0 0.493456 -1.360925 0.887025 16 6 0 -3.929609 -0.773153 0.442980 17 6 0 -3.407208 -0.213273 -1.795955 18 6 0 2.658374 -0.932558 1.061920 19 6 0 -5.260545 -0.969096 0.133828 20 6 0 -4.733946 -0.399386 -2.159469 21 6 0 -3.286346 2.421599 1.449605 22 6 0 2.399051 -1.179729 2.382776 23 6 0 -5.637134 -0.774505 -1.182896 24 6 0 3.955785 -0.572924 0.480537 25 6 0 -2.976771 3.597030 -0.247079 26 6 0 5.120961 -0.528576 1.253768 27 6 0 4.037071 -0.265614 -0.881586 28 6 0 6.333037 -0.185194 0.687661 29 6 0 5.244447 0.078389 -1.459394 30 6 0 6.401137 0.120778 -0.675780 31 6 0 7.651164 0.474093 -1.265734 32 1 0 -1.516322 -1.984648 1.025802 33 1 0 -0.338647 1.115814 1.145255 34 1 0 -1.705258 0.377022 1.998948 35 1 0 -0.101530 -2.047656 -1.677054 36 1 0 -1.756196 -2.607072 -1.386126 37 1 0 -0.393826 -3.444348 -0.632703 38 1 0 -1.026849 1.259197 -1.300695 39 1 0 -2.679463 0.074644 -2.539645 40 1 0 -5.971753 -1.258824 0.891611 41 1 0 -5.066909 -0.258259 -3.176690 42 1 0 -3.653772 1.967947 2.354798 43 1 0 3.073764 -1.158466 3.221044 44 1 0 -3.098785 4.356366 -1.001123 45 1 0 5.085998 -0.768559 2.306830 46 1 0 3.137353 -0.299986 -1.477268 47 1 0 7.227822 -0.154596 1.292059 48 1 0 5.298338 0.314881 -2.512171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666643 3.075655 4.858866 7 N 5.852270 4.488354 6.283967 2.841158 1.350206 8 N 7.008611 4.511488 5.880371 4.799393 2.183563 9 N 9.328481 12.824436 15.686446 9.475162 11.222674 10 C 3.786652 2.865892 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344870 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140887 6.358497 2.807247 4.993338 15 C 1.743265 4.157605 7.805710 2.977129 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310579 5.664832 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101264 2.349997 4.127291 4.583628 21 C 5.785904 3.399346 5.780875 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029162 5.791538 23 C 7.462318 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626100 11.066794 5.110363 6.666141 25 C 6.972028 4.996953 6.157710 4.057077 2.083995 26 C 4.692373 8.702033 12.365271 6.453769 7.744218 27 C 4.963142 8.060642 11.000231 4.866803 6.836162 28 C 6.063411 9.975124 13.459812 7.382112 8.796684 29 C 6.277318 9.418889 12.211797 6.037358 8.005838 30 C 6.748412 10.301497 13.394088 7.206634 8.917401 31 C 8.171193 11.689843 14.646601 8.435500 10.172357 32 H 2.788439 2.392065 6.060895 3.296001 4.032905 33 H 3.236833 3.872038 7.397229 2.524693 2.072516 34 H 3.184701 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510473 5.181424 36 H 4.820695 3.960183 5.425541 3.092616 5.111944 37 H 3.909465 4.667609 7.042274 3.831247 5.900320 38 H 5.131443 4.526932 6.302761 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329452 3.892262 40 H 6.938967 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648174 2.990830 5.848370 4.863905 2.123795 43 H 2.442501 6.799929 11.062957 6.058421 6.586839 44 H 7.925253 5.990231 6.566743 4.655623 3.121583 45 H 4.421345 8.664792 12.603423 6.928517 7.922067 46 H 4.892423 7.452334 10.082102 3.978334 6.234514 47 H 6.760323 10.823914 14.448650 8.405940 9.670293 48 H 7.097916 9.901290 12.328186 6.218950 8.363601 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927255 13.014599 0.000000 10 C 3.206179 2.955332 4.401941 10.344240 0.000000 11 C 2.479799 4.452501 5.824846 10.010198 1.553488 12 C 3.578344 2.420361 3.594056 10.432441 1.543457 13 C 4.636144 3.281026 4.147215 11.760402 1.526419 14 C 2.980720 5.377093 6.881301 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245548 12.877105 2.557947 17 C 5.434148 3.598445 4.517664 12.113639 2.540580 18 C 1.375804 6.064856 7.816856 6.845027 4.389814 19 C 6.826865 4.960198 4.705577 14.159943 3.846170 20 C 6.768939 4.565543 4.953562 13.457540 3.829731 21 C 6.083407 2.197314 1.321092 12.484052 3.520772 22 C 2.309352 6.452591 7.902833 7.752256 4.739256 23 C 7.345174 5.140466 5.021254 14.397392 4.310279 24 C 2.448508 6.838676 8.751087 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077603 4.057656 26 C 3.734552 7.966554 9.785663 4.820137 6.773427 27 C 2.820569 6.749405 8.844483 4.820504 5.594700 28 C 4.865310 8.866008 10.773635 3.501919 7.877852 29 C 4.202024 7.785966 9.923274 3.501742 6.886285 30 C 5.056062 8.788648 10.840599 2.586256 7.930877 31 C 6.448529 9.942089 12.019647 1.159566 9.250664 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018088 2.715259 4.196050 9.464989 2.150613 34 H 3.977918 3.295398 3.911182 11.034230 2.194113 35 H 2.727931 5.317471 7.084604 9.207683 2.809729 36 H 4.013361 5.452003 6.765717 10.959808 2.750794 37 H 3.219161 6.383884 7.831070 10.051011 3.485419 38 H 3.790170 2.022802 4.123734 9.716926 1.926986 39 H 5.191712 3.547282 4.890951 11.394991 2.708223 40 H 7.568750 5.763574 5.187660 15.010985 4.704392 41 H 7.498581 5.172763 5.592545 13.845923 4.699424 42 H 6.386907 3.221634 2.148621 13.041220 3.915790 43 H 3.348711 7.281879 8.626986 7.722458 5.747011 44 H 7.239647 2.096558 2.144267 12.325473 4.891235 45 H 4.094917 8.304022 9.957253 5.620078 7.044828 46 H 2.438958 6.065949 8.218815 5.636973 4.839057 47 H 5.828520 9.780632 11.619439 3.483779 8.844225 48 H 4.828578 7.985678 10.188117 3.483552 7.229982 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712490 4.803955 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432152 5.994422 5.376885 22 C 3.901945 4.473702 6.137181 4.769694 2.429279 23 C 5.049918 5.066328 2.783876 5.155890 6.497122 24 C 4.919847 5.544364 6.993954 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148109 6.641932 8.275847 6.581941 4.716048 27 C 5.193732 5.855716 7.017948 5.293073 4.109124 28 C 7.334761 7.787342 9.377852 7.640411 5.960100 29 C 6.552104 7.126234 8.283888 6.557439 5.490832 30 C 7.512357 8.003355 9.385771 7.633689 6.287965 31 C 8.884059 9.332882 10.683606 8.931559 7.696391 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893254 4.193746 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944660 2.859096 3.758298 6.230451 5.516814 43 H 4.933402 5.329786 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334654 6.773585 8.533623 6.910606 4.843365 46 H 4.539868 5.300238 6.186438 4.506440 3.702116 47 H 8.272125 8.666224 10.353246 8.623475 6.853537 48 H 7.012096 7.590828 8.540839 6.864719 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182203 6.836693 4.138302 4.804053 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715273 1.466499 9.231354 9.083566 25 C 4.525768 4.135541 7.347483 5.119592 4.766155 26 C 9.090105 9.062555 2.502867 10.451028 10.430056 27 C 8.091975 7.500407 2.474437 9.379318 8.864627 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407841 8.663111 3.750576 10.676631 10.014325 30 C 10.429528 9.877754 4.258802 11.740448 11.245532 31 C 11.772409 11.092394 5.685472 13.067279 12.447998 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948165 4.200759 4.651269 4.234474 5.202710 35 H 4.557751 3.782407 4.045058 5.572972 4.940525 36 H 3.381214 2.936677 5.318398 4.156162 3.786677 37 H 4.560059 4.568749 4.300787 5.513564 5.517195 38 H 3.949287 2.842457 4.895571 4.994730 4.151019 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353321 4.695452 7.065949 4.017543 5.210533 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393298 4.648493 8.085403 5.858487 5.160688 45 H 9.206255 9.448584 2.733140 10.574171 10.794231 46 H 7.338473 6.552890 2.660271 8.577180 7.901431 47 H 11.206775 11.074436 4.640910 12.568381 12.452183 48 H 9.750474 8.750911 4.615154 10.960835 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761445 8.801051 0.000000 24 C 7.896501 2.531827 9.738159 0.000000 25 C 2.087154 7.657221 5.202269 8.122702 0.000000 26 C 8.912053 3.017856 11.033332 1.399103 9.211212 27 C 8.141744 3.764940 9.692265 1.398723 8.032222 28 C 9.995422 4.397586 12.129768 2.417553 10.092149 29 C 9.312752 4.943826 10.918457 2.418304 9.024355 30 C 10.181276 5.202190 12.082164 2.792497 10.010658 31 C 11.436563 6.605410 13.347086 4.219186 11.124001 32 H 4.767348 4.221306 4.829481 5.677520 5.908322 33 H 3.238307 3.781001 6.088313 4.662171 3.880041 34 H 2.642331 4.406376 5.187466 5.937623 4.126722 35 H 6.316113 4.846486 5.701580 4.826162 6.494175 36 H 5.972458 5.788610 4.296659 6.344204 6.424804 37 H 6.863820 4.692737 5.909573 5.329493 7.510081 38 H 3.744417 5.590448 5.040293 5.599652 3.221453 39 H 4.668043 7.182965 3.362981 7.318973 4.213247 40 H 4.590020 8.502952 2.156413 9.959691 5.817718 41 H 5.635127 9.354001 2.137026 9.740808 5.273950 42 H 1.077115 6.822412 4.895922 8.238582 3.143566 43 H 7.510384 1.076282 9.768412 2.937890 8.441067 44 H 3.128030 8.504429 5.727312 8.732707 1.077061 45 H 9.000450 2.719286 11.276692 2.156617 9.517829 46 H 7.565548 4.027279 8.792238 2.139469 7.354088 47 H 10.826326 5.055451 13.115517 3.397027 10.980773 48 H 9.686627 5.882196 11.069701 3.398080 9.185890 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060076 7.492686 8.367459 33 H 5.702904 5.016307 6.812737 6.247511 7.052018 34 H 6.926230 6.456376 8.163929 7.768379 8.540109 35 H 6.178328 4.575638 7.103823 5.757337 6.927434 36 H 7.654050 6.268886 8.694928 7.498405 8.630634 37 H 6.517161 5.458859 7.590530 6.699495 7.673559 38 H 6.893257 5.305091 7.759365 6.383467 7.540657 39 H 8.694853 6.926526 9.576438 7.997207 9.270028 40 H 11.122622 10.213092 12.353223 11.537700 12.547846 41 H 11.112818 9.388824 12.037330 10.458801 11.743693 42 H 9.189169 8.637826 10.351411 9.863914 10.662909 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824022 8.502789 10.603632 9.387259 10.406468 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370290 3.318743 0.000000 34 H 9.910105 2.561288 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970885 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544966 3.482257 3.454438 39 H 10.416538 4.278550 4.487977 4.651809 3.448762 40 H 13.901115 4.516159 6.118425 4.701614 6.455990 41 H 12.881672 5.766110 6.551622 6.204153 5.486879 42 H 11.964172 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596282 5.166265 5.904618 44 H 11.432561 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834511 5.858916 6.894077 6.664673 46 H 4.584586 5.546182 4.578722 5.999441 3.685733 47 H 2.667728 8.937563 7.673783 8.976760 8.131341 48 H 2.667348 8.015278 6.767116 8.330931 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061801 4.609107 2.381028 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436650 6.201672 4.705754 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337550 4.233911 43 H 6.830300 5.665758 6.565535 8.234423 9.341184 44 H 7.102129 8.264604 3.738330 4.569028 6.585343 45 H 7.989598 6.769725 7.381933 9.192480 11.158721 46 H 5.410894 4.803075 4.450035 5.924892 9.460801 47 H 9.690196 8.521543 8.767028 10.624914 13.251734 48 H 7.718305 7.075658 6.509025 7.981465 11.877594 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468215 4.156292 9.291955 0.000000 45 H 11.550365 9.158294 2.244304 10.207746 0.000000 46 H 8.378526 8.120814 4.776523 7.797290 4.282076 47 H 13.082082 11.137490 4.688809 11.499838 2.448289 48 H 10.402328 10.322804 6.323704 9.440791 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010226910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612065458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003261 -0.000002070 2 9 0.000000382 -0.000003335 -0.000000842 3 9 0.000000155 0.000000018 -0.000000500 4 8 -0.000000234 0.000001368 0.000000613 5 7 -0.000000597 -0.000001636 0.000003036 6 7 0.000000249 0.000000135 -0.000001350 7 7 -0.000000611 -0.000000076 0.000003890 8 7 -0.000000787 -0.000002209 0.000005347 9 7 -0.000000443 0.000004802 0.000000376 10 6 0.000000046 -0.000000326 0.000000032 11 6 0.000000425 -0.000000558 -0.000001814 12 6 -0.000000156 -0.000001815 0.000001358 13 6 0.000000019 -0.000000196 -0.000000204 14 6 0.000000615 0.000000977 -0.000003158 15 6 0.000000530 -0.000001014 -0.000001711 16 6 0.000000159 -0.000001764 -0.000000469 17 6 -0.000000104 0.000001410 0.000000181 18 6 0.000000209 -0.000000689 -0.000001406 19 6 0.000000351 -0.000001694 -0.000000653 20 6 -0.000000159 0.000001485 0.000000045 21 6 -0.000000779 -0.000002963 0.000003590 22 6 0.000000558 -0.000002485 -0.000001552 23 6 0.000000056 -0.000000048 -0.000000495 24 6 0.000000297 0.000000498 -0.000000945 25 6 -0.000001251 -0.000000721 0.000005062 26 6 0.000000247 -0.000000182 -0.000001019 27 6 -0.000000031 0.000002343 -0.000000711 28 6 0.000000022 0.000000892 -0.000000606 29 6 -0.000000176 0.000003426 -0.000000190 30 6 -0.000000116 0.000002766 -0.000000394 31 6 -0.000000256 0.000003897 0.000000098 32 1 0.000000650 -0.000001829 -0.000002371 33 1 -0.000000238 -0.000001630 0.000001660 34 1 0.000000037 -0.000003167 0.000000735 35 1 0.000000398 0.000002192 -0.000002563 36 1 0.000000608 0.000001336 -0.000003178 37 1 0.000000898 0.000000736 -0.000004420 38 1 -0.000000524 0.000001450 0.000001906 39 1 -0.000000261 0.000002615 0.000000475 40 1 0.000000406 -0.000002921 -0.000001016 41 1 -0.000000244 0.000002769 0.000000235 42 1 -0.000000368 -0.000004144 0.000003028 43 1 0.000000608 -0.000003397 -0.000001686 44 1 -0.000001355 0.000000455 0.000006187 45 1 0.000000402 -0.000001598 -0.000001357 46 1 -0.000000062 0.000002855 -0.000000530 47 1 0.000000156 0.000000371 -0.000000706 48 1 -0.000000341 0.000004859 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 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 0.000000190 RMS 0.000000037 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= 6.05D-11 DEPred=-1.62D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00143 0.00243 0.00330 0.00387 0.00629 Eigenvalues --- 0.00850 0.00997 0.01327 0.01506 0.01603 Eigenvalues --- 0.01767 0.01876 0.01991 0.02124 0.02135 Eigenvalues --- 0.02181 0.02191 0.02211 0.02233 0.02237 Eigenvalues --- 0.02249 0.02255 0.02262 0.02286 0.02296 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02962 0.03275 0.04084 Eigenvalues --- 0.04940 0.05142 0.05246 0.05492 0.05658 Eigenvalues --- 0.05681 0.05747 0.06033 0.06604 0.06746 Eigenvalues --- 0.07543 0.08301 0.08564 0.09403 0.12468 Eigenvalues --- 0.14850 0.15166 0.15504 0.15925 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16110 0.16550 0.17453 Eigenvalues --- 0.18181 0.20018 0.20675 0.21924 0.22195 Eigenvalues --- 0.22646 0.22895 0.23094 0.24021 0.24147 Eigenvalues --- 0.24298 0.24624 0.24769 0.24985 0.25060 Eigenvalues --- 0.25202 0.25889 0.27043 0.27125 0.27969 Eigenvalues --- 0.28716 0.29520 0.30018 0.30827 0.32706 Eigenvalues --- 0.33341 0.33613 0.34246 0.34701 0.34982 Eigenvalues --- 0.35033 0.35057 0.35344 0.35516 0.35824 Eigenvalues --- 0.35935 0.35953 0.35982 0.36023 0.36073 Eigenvalues --- 0.36158 0.36397 0.36524 0.36606 0.36836 Eigenvalues --- 0.37539 0.41445 0.42418 0.42757 0.43091 Eigenvalues --- 0.43806 0.44879 0.45781 0.46413 0.47046 Eigenvalues --- 0.47307 0.47600 0.48051 0.48237 0.48449 Eigenvalues --- 0.48959 0.49716 0.50437 0.51333 0.52950 Eigenvalues --- 0.53608 0.53835 0.56176 0.56967 0.62034 Eigenvalues --- 0.65511 0.66402 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.25270283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43379084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 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-3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.208798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564366 2.599745 2 9 0 -3.557552 -0.955319 1.729923 3 9 0 -6.923241 -0.957193 -1.512710 4 8 0 -0.782805 0.323111 -1.210237 5 7 0 -2.190559 1.985936 0.815613 6 7 0 1.565213 -1.041311 0.233664 7 7 0 -1.982728 2.729274 -0.292228 8 7 0 -3.806407 3.454595 0.811086 9 7 0 8.667109 0.760865 -1.745557 10 6 0 -1.503992 -0.181533 -0.113305 11 6 0 -0.863005 -1.542939 0.272741 12 6 0 -1.380976 0.814010 1.059735 13 6 0 -2.968603 -0.394064 -0.487072 14 6 0 -0.774511 -2.470664 -0.935656 15 6 0 0.493459 -1.360917 0.887018 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407209 -0.213252 -1.795953 18 6 0 2.658377 -0.932550 1.061915 19 6 0 -5.260543 -0.969109 0.133819 20 6 0 -4.733945 -0.399366 -2.159471 21 6 0 -3.286371 2.421579 1.449619 22 6 0 2.399051 -1.179712 2.382772 23 6 0 -5.637133 -0.774503 -1.182903 24 6 0 3.955791 -0.572924 0.480532 25 6 0 -2.976791 3.597028 -0.247052 26 6 0 5.120955 -0.528517 1.253778 27 6 0 4.037092 -0.265681 -0.881606 28 6 0 6.333034 -0.185147 0.687670 29 6 0 5.244472 0.078310 -1.459415 30 6 0 6.401150 0.120756 -0.675786 31 6 0 7.651180 0.474058 -1.265740 32 1 0 -1.516316 -1.984650 1.025792 33 1 0 -0.338658 1.115817 1.145272 34 1 0 -1.705266 0.377012 1.998956 35 1 0 -0.101527 -2.047630 -1.677066 36 1 0 -1.756191 -2.607053 -1.386141 37 1 0 -0.393817 -3.444332 -0.632727 38 1 0 -1.026852 1.259219 -1.300675 39 1 0 -2.679464 0.074678 -2.539638 40 1 0 -5.971751 -1.258850 0.891597 41 1 0 -5.066908 -0.258227 -3.176690 42 1 0 -3.653800 1.967915 2.354804 43 1 0 3.073764 -1.158449 3.221040 44 1 0 -3.098804 4.356371 -1.001089 45 1 0 5.085981 -0.768443 2.306852 46 1 0 3.137383 -0.300097 -1.477299 47 1 0 7.227809 -0.154503 1.292080 48 1 0 5.298374 0.314747 -2.512203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518633 4.240065 6.279779 0.000000 5 N 4.941205 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337500 8.666646 3.075660 4.858880 7 N 5.852252 4.488362 6.283970 2.841158 1.350206 8 N 7.008597 4.511489 5.880353 4.799387 2.183562 9 N 9.328481 12.824452 15.686457 9.475181 11.222716 10 C 3.786643 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543372 2.883949 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822541 14 C 3.954066 4.140881 6.358496 2.807248 4.993337 15 C 1.743266 4.157606 7.805712 2.977127 4.290744 16 C 5.210174 1.351978 3.580559 3.719853 3.282649 17 C 6.197013 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251762 9.921528 4.310579 5.664840 19 C 6.520935 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101265 2.349997 4.127290 4.583623 21 C 5.785891 3.399345 5.780858 4.212629 1.338862 22 C 1.710311 5.996473 10.105911 5.029155 5.791532 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626108 11.066798 5.110369 6.666158 25 C 6.972011 4.996957 6.157702 4.057072 2.083995 26 C 4.692372 8.702031 12.365269 6.453760 7.744205 27 C 4.963143 8.060664 11.000245 4.866835 6.836225 28 C 6.063410 9.975126 13.459813 7.382110 8.796682 29 C 6.277319 9.418911 12.211812 6.037391 8.005903 30 C 6.748413 10.301510 13.394096 7.206649 8.917434 31 C 8.171194 11.689858 14.646611 8.435518 10.172395 32 H 2.788440 2.392063 6.060899 3.296001 4.032906 33 H 3.236814 3.872041 7.397228 2.524693 2.072516 34 H 3.184687 2.297487 6.429554 3.339575 2.055346 35 H 4.386822 4.974417 6.910271 2.510474 5.181424 36 H 4.820700 3.960175 5.425539 3.092617 5.111942 37 H 3.909478 4.667602 7.042273 3.831247 5.900320 38 H 5.131427 4.526936 6.302765 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329451 3.892254 40 H 6.938966 2.573574 2.603272 5.817686 4.983154 41 H 8.298899 5.180632 2.589083 4.749572 5.408155 42 H 5.648165 2.990826 5.848347 4.863899 2.123795 43 H 2.442501 6.799929 11.062956 6.058413 6.586831 44 H 7.925235 5.990236 6.566737 4.655619 3.121582 45 H 4.421344 8.664780 12.603416 6.928496 7.922022 46 H 4.892426 7.452365 10.082122 3.978390 6.234611 47 H 6.760321 10.823910 14.448646 8.405929 9.670272 48 H 7.097918 9.901319 12.328207 6.218997 8.363693 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028577 2.251488 0.000000 9 N 7.589603 10.927297 13.014654 0.000000 10 C 3.206186 2.955334 4.401936 10.344257 0.000000 11 C 2.479799 4.452502 5.824842 10.010200 1.553488 12 C 3.578357 2.420360 3.594055 10.432473 1.543457 13 C 4.636148 3.281029 4.147204 11.760417 1.526419 14 C 2.980716 5.377094 6.881293 10.012137 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505342 4.074056 4.245541 12.877120 2.557947 17 C 5.434151 3.598443 4.517645 12.113653 2.540579 18 C 1.375804 6.064859 7.816866 6.845028 4.389816 19 C 6.826868 4.960204 4.705567 14.159956 3.846170 20 C 6.768942 4.565542 4.953539 13.457552 3.829731 21 C 6.083421 2.197314 1.321092 12.484101 3.520766 22 C 2.309352 6.452580 7.902830 7.752256 4.739252 23 C 7.345177 5.140469 5.021237 14.397404 4.310279 24 C 2.448508 6.838690 8.751109 5.378753 5.505912 25 C 6.509614 1.320303 1.352112 12.077654 4.057653 26 C 3.734554 7.966533 9.785651 4.820137 6.773422 27 C 2.820570 6.749471 8.844555 4.820504 5.594728 28 C 4.865312 8.866000 10.773636 3.501919 7.877852 29 C 4.202025 7.786036 9.923351 3.501742 6.886313 30 C 5.056064 8.788680 10.840641 2.586256 7.930891 31 C 6.448530 9.942128 12.019697 1.159566 9.250680 32 H 3.318611 4.916888 5.905590 10.905062 2.132821 33 H 3.018105 2.715256 4.196052 9.465026 2.150613 34 H 3.977930 3.295398 3.911182 11.034259 2.194113 35 H 2.727927 5.317471 7.084597 9.207676 2.809729 36 H 4.013358 5.452004 6.765706 10.959800 2.750794 37 H 3.219152 6.383885 7.831064 10.050992 3.485419 38 H 3.790176 2.022801 4.123729 9.716952 1.926986 39 H 5.191716 3.547276 4.890929 11.395005 2.708223 40 H 7.568754 5.763582 5.187654 15.010998 4.704393 41 H 7.498584 5.172760 5.592519 13.845935 4.699423 42 H 6.386922 3.221634 2.148621 13.041270 3.915783 43 H 3.348711 7.281865 8.626982 7.722458 5.747006 44 H 7.239657 2.096558 2.144267 12.325526 4.891233 45 H 4.094920 8.303968 9.957205 5.620078 7.044811 46 H 2.438957 6.066055 8.218920 5.636973 4.839102 47 H 5.828522 9.780604 11.619418 3.483780 8.844218 48 H 4.828578 7.985780 10.188226 3.483553 7.230020 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838851 4.483990 17 C 3.538437 3.649087 1.392206 3.573110 4.871415 18 C 3.659987 4.400779 5.861078 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850044 5.816302 20 C 4.712493 4.803953 2.431744 4.633046 6.126290 21 C 4.793239 2.523255 3.432141 5.994415 5.376886 22 C 3.901945 4.473697 6.137178 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155888 6.497124 24 C 4.919848 5.544380 6.993960 5.289873 3.574060 25 C 5.581894 3.464030 3.998311 6.491618 6.157108 26 C 6.148111 6.641923 8.275843 6.581950 4.716049 27 C 5.193733 5.855766 7.017970 5.293051 4.109125 28 C 7.334763 7.787342 9.377852 7.640417 5.960101 29 C 6.552106 7.126285 8.283911 6.557419 5.490833 30 C 7.512359 8.003382 9.385783 7.633682 6.287966 31 C 8.884061 9.332912 10.683620 8.931551 7.696393 32 H 1.090417 2.802136 2.632083 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893253 4.193746 3.015161 35 H 2.153209 4.161256 3.517171 1.086993 2.720314 36 H 2.163795 4.222176 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427993 2.676880 3.756187 3.736638 39 H 3.718291 3.897200 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640803 6.466018 41 H 5.587653 5.716912 3.413998 5.323700 6.974764 42 H 4.944656 2.859096 3.758284 6.230442 5.516818 43 H 4.933402 5.329779 7.130538 5.814572 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011183 45 H 6.334657 6.773551 8.533609 6.910627 4.843367 46 H 4.539869 5.300316 6.186473 4.506401 3.702117 47 H 8.272127 8.666210 10.353241 8.623487 6.853538 48 H 7.012097 7.590897 8.540871 6.864688 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743599 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410786 4.182185 6.836704 4.138291 4.804032 22 C 6.631745 7.218618 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888032 7.715278 1.466499 9.231359 9.083570 25 C 4.525768 4.135528 7.347489 5.119590 4.766142 26 C 9.090103 9.062551 2.502867 10.451026 10.430053 27 C 8.091995 7.500426 2.474437 9.379335 8.864643 28 C 10.282387 10.051940 3.768524 11.633245 11.429354 29 C 9.407862 8.663132 3.750576 10.676649 10.014343 30 C 10.429540 9.877765 4.258803 11.740458 11.245541 31 C 11.772423 11.092406 5.685472 13.067291 12.448009 32 H 2.762491 3.830870 4.305379 3.980726 4.797099 33 H 4.117815 4.453452 3.631112 5.440121 5.704004 34 H 2.948166 4.200756 4.651277 4.234475 5.202708 35 H 4.557747 3.782408 4.045057 5.572967 4.940525 36 H 3.381208 2.936680 5.318397 4.156155 3.786679 37 H 4.560055 4.568752 4.300785 5.513560 5.517198 38 H 3.949290 2.842459 4.895569 4.994733 4.151021 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353307 4.695432 7.065963 4.017525 5.210510 43 H 7.544092 8.250250 2.210294 8.889739 9.512435 44 H 5.393299 4.648482 8.085407 5.858487 5.160676 45 H 9.206244 9.448572 2.733141 10.574162 10.794220 46 H 7.338503 6.552921 2.660273 8.577205 7.901457 47 H 11.206771 11.074431 4.640910 12.568377 12.452178 48 H 9.750503 8.750941 4.615154 10.960860 10.063886 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761427 8.801050 0.000000 24 C 7.896524 2.531827 9.738164 0.000000 25 C 2.087154 7.657212 5.202261 8.122720 0.000000 26 C 8.912045 3.017854 11.033330 1.399103 9.211194 27 C 8.141811 3.764942 9.692281 1.398723 8.032293 28 C 9.995426 4.397585 12.129768 2.417553 10.092145 29 C 9.312823 4.943828 10.918474 2.418304 9.024432 30 C 10.181316 5.202190 12.082173 2.792498 10.010697 31 C 11.436609 6.605410 13.347097 4.219186 11.124047 32 H 4.767344 4.221306 4.829484 5.677520 5.908320 33 H 3.238310 3.780994 6.088312 4.662190 3.880041 34 H 2.642332 4.406373 5.187465 5.937639 4.126722 35 H 6.316107 4.846488 5.701577 4.826159 6.494170 36 H 5.972447 5.788613 4.296656 6.344201 6.424797 37 H 6.863813 4.692744 5.909572 5.329486 7.510076 38 H 3.744412 5.590436 5.040296 5.599659 3.221449 39 H 4.668024 7.182961 3.362981 7.318977 4.213230 40 H 4.590012 8.502953 2.156412 9.959697 5.817720 41 H 5.635105 9.353999 2.137026 9.740811 5.273933 42 H 1.077114 6.822415 4.895900 8.238606 3.143566 43 H 7.510383 1.076282 9.768411 2.937890 8.441057 44 H 3.128030 8.504419 5.727306 8.732724 1.077061 45 H 9.000409 2.719282 11.276683 2.156618 9.517775 46 H 7.565645 4.027282 8.792261 2.139469 7.354198 47 H 10.826311 5.055449 13.115513 3.397027 10.980746 48 H 9.686724 5.882198 11.069725 3.398080 9.186002 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702892 5.016369 6.812736 6.247572 7.052050 34 H 6.926223 6.456421 8.163931 7.768424 8.540134 35 H 6.178338 4.575616 7.103829 5.757316 6.927428 36 H 7.654059 6.268868 8.694934 7.498388 8.630629 37 H 6.517176 5.458820 7.590538 6.699457 7.673544 38 H 6.893240 5.305136 7.759358 6.383514 7.540676 39 H 8.694848 6.926546 9.576437 7.997228 9.270039 40 H 11.122621 10.213108 12.353225 11.537717 12.547856 41 H 11.112815 9.388838 12.037330 10.458817 11.743701 42 H 9.189165 8.637889 10.351418 9.863981 10.662949 43 H 2.908252 4.307754 4.241241 5.305488 5.281393 44 H 9.824001 8.502862 10.603625 9.387339 10.406507 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370325 3.318742 0.000000 34 H 9.910133 2.561288 1.772633 0.000000 35 H 8.162877 3.051399 4.246083 4.686577 0.000000 36 H 9.899816 2.502468 4.719875 4.512884 1.770736 37 H 8.970867 2.478177 4.894822 4.821651 1.768291 38 H 8.713549 4.021779 2.544962 3.482255 3.454439 39 H 10.416550 4.278556 4.487974 4.651807 3.448766 40 H 13.901127 4.516159 6.118426 4.701615 6.455985 41 H 12.881682 5.766116 6.551619 6.204150 5.486880 42 H 11.964218 4.685923 3.630318 2.540548 6.708146 43 H 6.614304 5.154664 4.596273 5.166261 5.904621 44 H 11.432609 6.842592 4.767228 5.174700 7.102946 45 H 4.570280 6.834515 5.858874 6.894048 6.664694 46 H 4.584586 5.546179 4.578816 5.999507 3.685691 47 H 2.667728 8.937566 7.673766 8.976749 8.131354 48 H 2.667348 8.015275 6.767198 8.330991 5.952916 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935391 4.792732 0.000000 39 H 3.061809 4.609113 2.381028 0.000000 40 H 4.977619 6.181686 5.966469 4.938707 0.000000 41 H 4.436654 6.201676 4.705755 2.493301 4.286134 42 H 6.206926 6.988937 4.556932 5.337531 4.233897 43 H 6.830303 5.665766 6.565522 8.234419 9.341185 44 H 7.102123 8.264600 3.738327 4.569012 6.585347 45 H 7.989618 6.769763 7.381896 9.192467 11.158713 46 H 5.410862 4.803009 4.450115 5.924925 9.460825 47 H 9.690208 8.521563 8.767008 10.624907 13.251731 48 H 7.718278 7.075602 6.509095 7.981497 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392877 7.468911 0.000000 44 H 5.468199 4.156292 9.291943 0.000000 45 H 11.550355 9.158260 2.244296 10.207688 0.000000 46 H 8.378549 8.120903 4.776527 7.797404 4.282076 47 H 13.082077 11.137480 4.688805 11.499807 2.448288 48 H 10.402352 10.322894 6.323707 9.440911 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007035675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608874092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003276 -0.000002080 2 9 0.000000407 -0.000003339 -0.000000846 3 9 0.000000101 0.000000008 -0.000000523 4 8 -0.000000139 0.000001386 0.000000590 5 7 -0.000000496 -0.000001929 0.000002742 6 7 0.000000401 0.000000134 -0.000001396 7 7 -0.000001010 -0.000000261 0.000004017 8 7 -0.000001108 -0.000002202 0.000004680 9 7 -0.000000372 0.000004823 0.000000352 10 6 0.000000059 -0.000000287 0.000000005 11 6 0.000000406 -0.000000573 -0.000001825 12 6 -0.000000172 -0.000001725 0.000001388 13 6 -0.000000003 -0.000000219 -0.000000140 14 6 0.000000595 0.000000949 -0.000003082 15 6 0.000000376 -0.000001028 -0.000001670 16 6 0.000000243 -0.000001752 -0.000000501 17 6 -0.000000137 0.000001388 0.000000128 18 6 0.000000317 -0.000000652 -0.000001311 19 6 0.000000275 -0.000001693 -0.000000669 20 6 -0.000000091 0.000001495 0.000000023 21 6 -0.000000282 -0.000002743 0.000003899 22 6 0.000000582 -0.000002481 -0.000001690 23 6 0.000000089 -0.000000040 -0.000000452 24 6 0.000000152 0.000000488 -0.000000974 25 6 -0.000001028 -0.000000325 0.000005405 26 6 0.000000285 -0.000000205 -0.000001041 27 6 -0.000000032 0.000002364 -0.000000623 28 6 0.000000093 0.000000883 -0.000000656 29 6 -0.000000212 0.000003457 -0.000000220 30 6 -0.000000111 0.000002726 -0.000000254 31 6 -0.000000331 0.000003897 0.000000109 32 1 0.000000605 -0.000001797 -0.000002370 33 1 -0.000000266 -0.000001624 0.000001683 34 1 0.000000016 -0.000003196 0.000000781 35 1 0.000000431 0.000002219 -0.000002618 36 1 0.000000613 0.000001337 -0.000003178 37 1 0.000000909 0.000000726 -0.000004428 38 1 -0.000000553 0.000001393 0.000001902 39 1 -0.000000286 0.000002598 0.000000494 40 1 0.000000409 -0.000002915 -0.000001001 41 1 -0.000000244 0.000002759 0.000000239 42 1 -0.000000436 -0.000004240 0.000003134 43 1 0.000000606 -0.000003407 -0.000001701 44 1 -0.000001371 0.000000392 0.000006223 45 1 0.000000393 -0.000001626 -0.000001334 46 1 -0.000000067 0.000002880 -0.000000545 47 1 0.000000118 0.000000345 -0.000000729 48 1 -0.000000350 0.000004888 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000211 RMS 0.000000038 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= -1.27D-11 DEPred=-1.21D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00146 0.00275 0.00360 0.00373 0.00629 Eigenvalues --- 0.00847 0.00997 0.01326 0.01512 0.01602 Eigenvalues --- 0.01770 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02208 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02299 Eigenvalues --- 0.02308 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02980 0.03271 0.04075 Eigenvalues --- 0.04932 0.05077 0.05244 0.05503 0.05650 Eigenvalues --- 0.05685 0.05747 0.06035 0.06598 0.06723 Eigenvalues --- 0.07538 0.08280 0.08544 0.09378 0.12466 Eigenvalues --- 0.14759 0.15127 0.15495 0.15905 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16107 0.16571 0.17452 Eigenvalues --- 0.18146 0.20010 0.20674 0.21896 0.22176 Eigenvalues --- 0.22625 0.22805 0.23079 0.24005 0.24081 Eigenvalues --- 0.24279 0.24600 0.24767 0.24987 0.25058 Eigenvalues --- 0.25204 0.25885 0.26984 0.27093 0.27943 Eigenvalues --- 0.28721 0.29514 0.30014 0.30785 0.32593 Eigenvalues --- 0.33327 0.33600 0.34225 0.34705 0.34981 Eigenvalues --- 0.35033 0.35056 0.35347 0.35515 0.35816 Eigenvalues --- 0.35935 0.35948 0.35982 0.36022 0.36073 Eigenvalues --- 0.36158 0.36376 0.36520 0.36598 0.36805 Eigenvalues --- 0.37495 0.41436 0.42380 0.42749 0.43085 Eigenvalues --- 0.43806 0.44848 0.45673 0.46416 0.47046 Eigenvalues --- 0.47286 0.47597 0.48020 0.48227 0.48451 Eigenvalues --- 0.48952 0.49668 0.50455 0.51327 0.52867 Eigenvalues --- 0.53606 0.53827 0.56157 0.56960 0.61953 Eigenvalues --- 0.65507 0.66336 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.04737147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45668466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 1.06434 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.505498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564384 2.599750 2 9 0 -3.557551 -0.955296 1.729930 3 9 0 -6.923244 -0.957193 -1.512699 4 8 0 -0.782803 0.323090 -1.210248 5 7 0 -2.190546 1.985939 0.815592 6 7 0 1.565208 -1.041314 0.233670 7 7 0 -1.982719 2.729264 -0.292258 8 7 0 -3.806380 3.454613 0.811067 9 7 0 8.667090 0.760909 -1.745551 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863009 -1.542947 0.272748 12 6 0 -1.380967 0.814011 1.059722 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774517 -2.470682 -0.935641 15 6 0 0.493456 -1.360925 0.887025 16 6 0 -3.929609 -0.773153 0.442980 17 6 0 -3.407209 -0.213273 -1.795955 18 6 0 2.658374 -0.932558 1.061920 19 6 0 -5.260545 -0.969096 0.133828 20 6 0 -4.733946 -0.399386 -2.159469 21 6 0 -3.286346 2.421599 1.449606 22 6 0 2.399051 -1.179729 2.382776 23 6 0 -5.637134 -0.774505 -1.182896 24 6 0 3.955785 -0.572924 0.480537 25 6 0 -2.976771 3.597030 -0.247079 26 6 0 5.120960 -0.528574 1.253769 27 6 0 4.037071 -0.265615 -0.881586 28 6 0 6.333037 -0.185192 0.687661 29 6 0 5.244448 0.078388 -1.459395 30 6 0 6.401137 0.120778 -0.675780 31 6 0 7.651164 0.474093 -1.265734 32 1 0 -1.516322 -1.984648 1.025802 33 1 0 -0.338647 1.115814 1.145255 34 1 0 -1.705258 0.377022 1.998947 35 1 0 -0.101530 -2.047656 -1.677054 36 1 0 -1.756196 -2.607072 -1.386126 37 1 0 -0.393826 -3.444348 -0.632704 38 1 0 -1.026850 1.259197 -1.300695 39 1 0 -2.679464 0.074645 -2.539645 40 1 0 -5.971753 -1.258824 0.891611 41 1 0 -5.066910 -0.258258 -3.176690 42 1 0 -3.653771 1.967947 2.354799 43 1 0 3.073764 -1.158467 3.221044 44 1 0 -3.098785 4.356366 -1.001123 45 1 0 5.085998 -0.768556 2.306830 46 1 0 3.137353 -0.299988 -1.477268 47 1 0 7.227821 -0.154594 1.292060 48 1 0 5.298339 0.314878 -2.512172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941220 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666643 3.075655 4.858866 7 N 5.852270 4.488354 6.283967 2.841158 1.350206 8 N 7.008611 4.511488 5.880372 4.799393 2.183562 9 N 9.328481 12.824436 15.686447 9.475163 11.222674 10 C 3.786652 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344870 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140887 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805710 2.977129 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251757 9.921526 4.310579 5.664832 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785903 3.399346 5.780875 4.212635 1.338862 22 C 1.710311 5.996472 10.105911 5.029163 5.791538 23 C 7.462317 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626100 11.066794 5.110363 6.666140 25 C 6.972027 4.996953 6.157710 4.057077 2.083995 26 C 4.692373 8.702033 12.365271 6.453769 7.744217 27 C 4.963142 8.060642 11.000231 4.866803 6.836163 28 C 6.063411 9.975124 13.459812 7.382112 8.796683 29 C 6.277318 9.418889 12.211797 6.037359 8.005838 30 C 6.748412 10.301497 13.394088 7.206634 8.917401 31 C 8.171193 11.689843 14.646601 8.435501 10.172357 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236832 3.872038 7.397229 2.524693 2.072516 34 H 3.184700 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910275 2.510473 5.181424 36 H 4.820695 3.960183 5.425542 3.092616 5.111944 37 H 3.909465 4.667609 7.042274 3.831247 5.900320 38 H 5.131443 4.526933 6.302761 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648174 2.990831 5.848371 4.863905 2.123795 43 H 2.442501 6.799929 11.062957 6.058421 6.586839 44 H 7.925252 5.990231 6.566743 4.655623 3.121583 45 H 4.421345 8.664791 12.603423 6.928517 7.922065 46 H 4.892423 7.452334 10.082103 3.978335 6.234515 47 H 6.760323 10.823913 14.448650 8.405940 9.670291 48 H 7.097916 9.901290 12.328187 6.218951 8.363602 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589601 10.927255 13.014599 0.000000 10 C 3.206179 2.955332 4.401941 10.344240 0.000000 11 C 2.479799 4.452501 5.824846 10.010198 1.553488 12 C 3.578343 2.420361 3.594056 10.432441 1.543457 13 C 4.636144 3.281026 4.147216 11.760403 1.526419 14 C 2.980721 5.377093 6.881301 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245548 12.877106 2.557947 17 C 5.434148 3.598444 4.517665 12.113640 2.540579 18 C 1.375804 6.064856 7.816856 6.845027 4.389814 19 C 6.826865 4.960198 4.705577 14.159943 3.846170 20 C 6.768939 4.565543 4.953562 13.457540 3.829731 21 C 6.083407 2.197314 1.321092 12.484052 3.520772 22 C 2.309352 6.452591 7.902833 7.752256 4.739256 23 C 7.345175 5.140466 5.021255 14.397393 4.310279 24 C 2.448508 6.838675 8.751086 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077603 4.057656 26 C 3.734552 7.966553 9.785661 4.820137 6.773427 27 C 2.820569 6.749405 8.844484 4.820504 5.594701 28 C 4.865310 8.866007 10.773633 3.501919 7.877852 29 C 4.202024 7.785967 9.923274 3.501742 6.886285 30 C 5.056062 8.788648 10.840598 2.586256 7.930877 31 C 6.448529 9.942089 12.019647 1.159566 9.250664 32 H 3.318612 4.916887 5.905594 10.905062 2.132820 33 H 3.018087 2.715259 4.196050 9.464989 2.150613 34 H 3.977917 3.295398 3.911182 11.034230 2.194113 35 H 2.727931 5.317470 7.084605 9.207683 2.809729 36 H 4.013361 5.452003 6.765718 10.959808 2.750794 37 H 3.219161 6.383884 7.831071 10.051011 3.485419 38 H 3.790171 2.022802 4.123734 9.716926 1.926986 39 H 5.191713 3.547281 4.890951 11.394991 2.708223 40 H 7.568750 5.763574 5.187661 15.010985 4.704393 41 H 7.498581 5.172763 5.592545 13.845924 4.699424 42 H 6.386907 3.221634 2.148621 13.041220 3.915790 43 H 3.348711 7.281879 8.626985 7.722458 5.747011 44 H 7.239647 2.096558 2.144267 12.325474 4.891235 45 H 4.094917 8.304020 9.957251 5.620078 7.044828 46 H 2.438958 6.065950 8.218816 5.636973 4.839058 47 H 5.828520 9.780631 11.619437 3.483779 8.844225 48 H 4.828578 7.985679 10.188118 3.483553 7.229983 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376884 22 C 3.901945 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497122 24 C 4.919847 5.544364 6.993954 5.289877 3.574059 25 C 5.581897 3.464031 3.998317 6.491623 6.157108 26 C 6.148109 6.641932 8.275847 6.581941 4.716048 27 C 5.193732 5.855716 7.017948 5.293073 4.109124 28 C 7.334761 7.787342 9.377852 7.640411 5.960100 29 C 6.552104 7.126234 8.283889 6.557439 5.490832 30 C 7.512357 8.003355 9.385771 7.633689 6.287965 31 C 8.884059 9.332882 10.683606 8.931559 7.696391 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893254 4.193746 3.015157 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885729 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758299 6.230451 5.516814 43 H 4.933402 5.329786 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334655 6.773584 8.533622 6.910606 4.843365 46 H 4.539868 5.300239 6.186439 4.506439 3.702116 47 H 8.272125 8.666223 10.353246 8.623475 6.853537 48 H 7.012096 7.590829 8.540839 6.864719 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182203 6.836692 4.138303 4.804053 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715273 1.466499 9.231354 9.083566 25 C 4.525768 4.135541 7.347483 5.119592 4.766155 26 C 9.090105 9.062555 2.502867 10.451028 10.430056 27 C 8.091975 7.500407 2.474437 9.379318 8.864628 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407841 8.663112 3.750576 10.676631 10.014326 30 C 10.429528 9.877755 4.258802 11.740448 11.245532 31 C 11.772410 11.092394 5.685472 13.067279 12.447999 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948165 4.200758 4.651268 4.234474 5.202710 35 H 4.557751 3.782408 4.045058 5.572972 4.940526 36 H 3.381215 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300787 5.513564 5.517196 38 H 3.949287 2.842457 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353321 4.695452 7.065949 4.017544 5.210533 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393298 4.648493 8.085403 5.858487 5.160688 45 H 9.206255 9.448584 2.733140 10.574171 10.794230 46 H 7.338474 6.552890 2.660271 8.577181 7.901432 47 H 11.206775 11.074436 4.640910 12.568381 12.452183 48 H 9.750475 8.750912 4.615154 10.960836 10.063862 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761445 8.801051 0.000000 24 C 7.896500 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202269 8.122701 0.000000 26 C 8.912052 3.017856 11.033332 1.399103 9.211211 27 C 8.141745 3.764941 9.692265 1.398723 8.032223 28 C 9.995421 4.397586 12.129768 2.417553 10.092148 29 C 9.312752 4.943826 10.918457 2.418304 9.024355 30 C 10.181275 5.202190 12.082164 2.792497 10.010658 31 C 11.436562 6.605410 13.347087 4.219186 11.124001 32 H 4.767348 4.221306 4.829481 5.677520 5.908322 33 H 3.238307 3.781001 6.088313 4.662171 3.880042 34 H 2.642331 4.406375 5.187466 5.937623 4.126722 35 H 6.316114 4.846486 5.701580 4.826162 6.494175 36 H 5.972459 5.788610 4.296660 6.344204 6.424804 37 H 6.863820 4.692737 5.909573 5.329494 7.510081 38 H 3.744417 5.590449 5.040292 5.599652 3.221453 39 H 4.668043 7.182965 3.362981 7.318973 4.213247 40 H 4.590020 8.502951 2.156413 9.959691 5.817719 41 H 5.635127 9.354001 2.137026 9.740808 5.273950 42 H 1.077115 6.822411 4.895923 8.238581 3.143566 43 H 7.510384 1.076282 9.768412 2.937890 8.441066 44 H 3.128030 8.504429 5.727312 8.732707 1.077061 45 H 9.000447 2.719286 11.276692 2.156617 9.517827 46 H 7.565549 4.027279 8.792238 2.139469 7.354089 47 H 10.826324 5.055451 13.115517 3.397027 10.980771 48 H 9.686628 5.882196 11.069702 3.398080 9.185891 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060076 7.492685 8.367459 33 H 5.702903 5.016307 6.812736 6.247512 7.052018 34 H 6.926229 6.456376 8.163928 7.768379 8.540109 35 H 6.178328 4.575638 7.103823 5.757336 6.927434 36 H 7.654050 6.268886 8.694929 7.498405 8.630634 37 H 6.517161 5.458859 7.590530 6.699494 7.673560 38 H 6.893256 5.305092 7.759365 6.383468 7.540657 39 H 8.694853 6.926527 9.576439 7.997207 9.270029 40 H 11.122622 10.213092 12.353223 11.537700 12.547846 41 H 11.112819 9.388824 12.037330 10.458802 11.743693 42 H 9.189167 8.637826 10.351409 9.863914 10.662908 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824021 8.502790 10.603631 9.387259 10.406468 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370290 3.318743 0.000000 34 H 9.910105 2.561288 1.772633 0.000000 35 H 8.162883 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970885 2.478177 4.894820 4.821650 1.768291 38 H 8.713526 4.021779 2.544966 3.482257 3.454438 39 H 10.416538 4.278551 4.487977 4.651809 3.448762 40 H 13.901115 4.516159 6.118425 4.701613 6.455990 41 H 12.881672 5.766110 6.551622 6.204153 5.486879 42 H 11.964171 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154664 4.596282 5.166265 5.904618 44 H 11.432561 6.842593 4.767229 5.174700 7.102951 45 H 4.570281 6.834511 5.858915 6.894076 6.664674 46 H 4.584586 5.546182 4.578723 5.999442 3.685732 47 H 2.667728 8.937563 7.673782 8.976759 8.131342 48 H 2.667348 8.015278 6.767117 8.330931 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609108 2.381028 0.000000 40 H 4.977628 6.181692 5.966465 4.938707 0.000000 41 H 4.436650 6.201672 4.705753 2.493301 4.286134 42 H 6.206940 6.988945 4.556937 5.337551 4.233912 43 H 6.830300 5.665758 6.565536 8.234423 9.341184 44 H 7.102129 8.264604 3.738330 4.569028 6.585344 45 H 7.989598 6.769726 7.381933 9.192480 11.158721 46 H 5.410894 4.803074 4.450036 5.924893 9.460802 47 H 9.690196 8.521544 8.767028 10.624914 13.251734 48 H 7.718305 7.075657 6.509026 7.981466 11.877594 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392880 7.468907 0.000000 44 H 5.468215 4.156292 9.291955 0.000000 45 H 11.550365 9.158291 2.244304 10.207744 0.000000 46 H 8.378527 8.120815 4.776523 7.797292 4.282076 47 H 13.082083 11.137488 4.688809 11.499836 2.448289 48 H 10.402329 10.322805 6.323704 9.440793 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010114748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611953301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3328 2777. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003296 -0.000002045 2 9 0.000000384 -0.000003333 -0.000000848 3 9 0.000000153 0.000000017 -0.000000505 4 8 -0.000000238 0.000001373 0.000000625 5 7 -0.000000622 -0.000001650 0.000003035 6 7 0.000000253 0.000000115 -0.000001371 7 7 -0.000000593 -0.000000086 0.000003908 8 7 -0.000000802 -0.000002211 0.000005360 9 7 -0.000000436 0.000004824 0.000000370 10 6 0.000000036 -0.000000305 0.000000027 11 6 0.000000426 -0.000000580 -0.000001820 12 6 -0.000000161 -0.000001809 0.000001341 13 6 0.000000020 -0.000000203 -0.000000162 14 6 0.000000614 0.000000991 -0.000003145 15 6 0.000000519 -0.000000991 -0.000001716 16 6 0.000000158 -0.000001754 -0.000000494 17 6 -0.000000107 0.000001411 0.000000171 18 6 0.000000231 -0.000000699 -0.000001403 19 6 0.000000359 -0.000001693 -0.000000654 20 6 -0.000000151 0.000001491 0.000000033 21 6 -0.000000765 -0.000002949 0.000003578 22 6 0.000000536 -0.000002456 -0.000001561 23 6 0.000000048 -0.000000056 -0.000000462 24 6 0.000000284 0.000000497 -0.000000963 25 6 -0.000001252 -0.000000722 0.000005054 26 6 0.000000239 -0.000000186 -0.000001013 27 6 -0.000000024 0.000002341 -0.000000694 28 6 0.000000043 0.000000899 -0.000000621 29 6 -0.000000184 0.000003431 -0.000000194 30 6 -0.000000126 0.000002777 -0.000000385 31 6 -0.000000257 0.000003858 0.000000106 32 1 0.000000651 -0.000001826 -0.000002378 33 1 -0.000000240 -0.000001629 0.000001657 34 1 0.000000040 -0.000003161 0.000000738 35 1 0.000000400 0.000002191 -0.000002565 36 1 0.000000606 0.000001337 -0.000003178 37 1 0.000000900 0.000000734 -0.000004419 38 1 -0.000000518 0.000001446 0.000001910 39 1 -0.000000261 0.000002614 0.000000469 40 1 0.000000408 -0.000002920 -0.000001020 41 1 -0.000000243 0.000002769 0.000000231 42 1 -0.000000363 -0.000004148 0.000003021 43 1 0.000000606 -0.000003397 -0.000001683 44 1 -0.000001357 0.000000456 0.000006186 45 1 0.000000401 -0.000001598 -0.000001353 46 1 -0.000000060 0.000002856 -0.000000531 47 1 0.000000152 0.000000371 -0.000000707 48 1 -0.000000341 0.000004858 0.000000070 ------------------------------------------------------------------- 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 0.000000194 RMS 0.000000035 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= 2.00D-11 DEPred=-1.51D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00151 0.00252 0.00338 0.00391 0.00629 Eigenvalues --- 0.00848 0.00997 0.01327 0.01506 0.01603 Eigenvalues --- 0.01768 0.01875 0.01991 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02208 0.02232 0.02237 Eigenvalues --- 0.02249 0.02255 0.02262 0.02286 0.02296 Eigenvalues --- 0.02310 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02982 0.03271 0.04077 Eigenvalues --- 0.04941 0.05126 0.05247 0.05519 0.05670 Eigenvalues --- 0.05703 0.05748 0.06038 0.06604 0.06742 Eigenvalues --- 0.07546 0.08291 0.08567 0.09407 0.12468 Eigenvalues --- 0.14800 0.15164 0.15503 0.15909 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16030 0.16082 0.16108 0.16544 0.17454 Eigenvalues --- 0.18168 0.20054 0.20670 0.21922 0.22197 Eigenvalues --- 0.22635 0.22859 0.23088 0.24020 0.24090 Eigenvalues --- 0.24263 0.24622 0.24768 0.24985 0.25057 Eigenvalues --- 0.25205 0.25892 0.26976 0.27075 0.27962 Eigenvalues --- 0.28716 0.29500 0.30010 0.30798 0.32692 Eigenvalues --- 0.33343 0.33668 0.34222 0.34701 0.34982 Eigenvalues --- 0.35033 0.35062 0.35345 0.35509 0.35818 Eigenvalues --- 0.35935 0.35953 0.35981 0.36022 0.36073 Eigenvalues --- 0.36155 0.36394 0.36530 0.36604 0.36822 Eigenvalues --- 0.37578 0.41427 0.42419 0.42767 0.43092 Eigenvalues --- 0.43806 0.44861 0.45755 0.46412 0.47043 Eigenvalues --- 0.47281 0.47592 0.48000 0.48238 0.48447 Eigenvalues --- 0.48981 0.49705 0.50466 0.51345 0.52951 Eigenvalues --- 0.53611 0.53807 0.56185 0.56954 0.61933 Eigenvalues --- 0.65521 0.66404 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.09970167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50925391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.838517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564369 2.599745 2 9 0 -3.557551 -0.955317 1.729924 3 9 0 -6.923242 -0.957193 -1.512708 4 8 0 -0.782805 0.323107 -1.210240 5 7 0 -2.190557 1.985937 0.815610 6 7 0 1.565212 -1.041311 0.233664 7 7 0 -1.982727 2.729273 -0.292233 8 7 0 -3.806402 3.454598 0.811084 9 7 0 8.667106 0.760872 -1.745555 10 6 0 -1.503992 -0.181534 -0.113306 11 6 0 -0.863006 -1.542941 0.272742 12 6 0 -1.380975 0.814010 1.059732 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935654 15 6 0 0.493459 -1.360918 0.887019 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407210 -0.213256 -1.795953 18 6 0 2.658377 -0.932551 1.061915 19 6 0 -5.260544 -0.969108 0.133821 20 6 0 -4.733946 -0.399369 -2.159470 21 6 0 -3.286366 2.421582 1.449617 22 6 0 2.399051 -1.179715 2.382772 23 6 0 -5.637133 -0.774503 -1.182902 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976787 3.597029 -0.247056 26 6 0 5.120956 -0.528525 1.253777 27 6 0 4.037089 -0.265672 -0.881603 28 6 0 6.333034 -0.185153 0.687669 29 6 0 5.244469 0.078321 -1.459411 30 6 0 6.401148 0.120759 -0.675784 31 6 0 7.651177 0.474064 -1.265738 32 1 0 -1.516317 -1.984649 1.025793 33 1 0 -0.338656 1.115816 1.145269 34 1 0 -1.705265 0.377013 1.998954 35 1 0 -0.101528 -2.047634 -1.677065 36 1 0 -1.756192 -2.607056 -1.386139 37 1 0 -0.393819 -3.444334 -0.632724 38 1 0 -1.026852 1.259216 -1.300679 39 1 0 -2.679465 0.074673 -2.539639 40 1 0 -5.971751 -1.258847 0.891600 41 1 0 -5.066910 -0.258232 -3.176689 42 1 0 -3.653795 1.967920 2.354804 43 1 0 3.073763 -1.158452 3.221041 44 1 0 -3.098801 4.356371 -1.001094 45 1 0 5.085983 -0.768459 2.306849 46 1 0 3.137379 -0.300082 -1.477295 47 1 0 7.227811 -0.154516 1.292078 48 1 0 5.298369 0.314766 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518635 4.240064 6.279779 0.000000 5 N 4.941207 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858878 7 N 5.852255 4.488361 6.283970 2.841158 1.350206 8 N 7.008599 4.511490 5.880357 4.799388 2.183562 9 N 9.328481 12.824449 15.686457 9.475179 11.222709 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140881 6.358496 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977127 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282649 17 C 6.197013 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251760 9.921527 4.310580 5.664838 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101264 2.349997 4.127291 4.583624 21 C 5.785893 3.399347 5.780861 4.212630 1.338862 22 C 1.710311 5.996471 10.105910 5.029157 5.791533 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626106 11.066798 5.110369 6.666155 25 C 6.972013 4.996958 6.157704 4.057073 2.083995 26 C 4.692372 8.702031 12.365269 6.453762 7.744206 27 C 4.963143 8.060660 11.000243 4.866831 6.836216 28 C 6.063410 9.975125 13.459813 7.382110 8.796681 29 C 6.277319 9.418907 12.211811 6.037387 8.005893 30 C 6.748413 10.301508 13.394096 7.206648 8.917429 31 C 8.171194 11.689855 14.646610 8.435516 10.172389 32 H 2.788439 2.392062 6.060898 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297486 6.429553 3.339576 2.055346 35 H 4.386822 4.974417 6.910272 2.510474 5.181424 36 H 4.820699 3.960175 5.425539 3.092618 5.111942 37 H 3.909476 4.667603 7.042273 3.831247 5.900320 38 H 5.131430 4.526935 6.302764 0.971616 2.522104 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938965 2.573574 2.603272 5.817686 4.983154 41 H 8.298899 5.180632 2.589083 4.749572 5.408156 42 H 5.648166 2.990828 5.848352 4.863900 2.123796 43 H 2.442501 6.799928 11.062956 6.058415 6.586832 44 H 7.925238 5.990237 6.566739 4.655620 3.121582 45 H 4.421344 8.664781 12.603417 6.928499 7.922027 46 H 4.892426 7.452360 10.082120 3.978383 6.234597 47 H 6.760321 10.823909 14.448647 8.405931 9.670275 48 H 7.097917 9.901315 12.328205 6.218991 8.363679 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028575 2.251488 0.000000 9 N 7.589603 10.927291 13.014645 0.000000 10 C 3.206185 2.955334 4.401937 10.344255 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578355 2.420361 3.594055 10.432468 1.543457 13 C 4.636148 3.281029 4.147207 11.760416 1.526419 14 C 2.980717 5.377094 6.881295 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074056 4.245543 12.877118 2.557947 17 C 5.434152 3.598444 4.517649 12.113652 2.540579 18 C 1.375804 6.064859 7.816864 6.845028 4.389816 19 C 6.826868 4.960204 4.705570 14.159954 3.846170 20 C 6.768942 4.565543 4.953544 13.457551 3.829731 21 C 6.083419 2.197314 1.321092 12.484093 3.520767 22 C 2.309352 6.452582 7.902830 7.752256 4.739253 23 C 7.345177 5.140469 5.021240 14.397403 4.310279 24 C 2.448508 6.838688 8.751105 5.378753 5.505911 25 C 6.509612 1.320303 1.352112 12.077646 4.057654 26 C 3.734553 7.966536 9.785651 4.820137 6.773422 27 C 2.820570 6.749462 8.844544 4.820504 5.594724 28 C 4.865311 8.866000 10.773634 3.501919 7.877852 29 C 4.202024 7.786026 9.923340 3.501742 6.886309 30 C 5.056064 8.788675 10.840634 2.586256 7.930889 31 C 6.448530 9.942122 12.019689 1.159566 9.250678 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018102 2.715257 4.196051 9.465020 2.150613 34 H 3.977928 3.295398 3.911182 11.034255 2.194113 35 H 2.727928 5.317471 7.084598 9.207678 2.809728 36 H 4.013359 5.452005 6.765708 10.959802 2.750794 37 H 3.219154 6.383885 7.831065 10.050996 3.485419 38 H 3.790176 2.022802 4.123730 9.716948 1.926986 39 H 5.191717 3.547278 4.890933 11.395004 2.708223 40 H 7.568753 5.763581 5.187656 15.010996 4.704393 41 H 7.498585 5.172761 5.592524 13.845935 4.699424 42 H 6.386920 3.221634 2.148621 13.041262 3.915785 43 H 3.348711 7.281867 8.626982 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325518 4.891233 45 H 4.094920 8.303975 9.957210 5.620078 7.044814 46 H 2.438957 6.066040 8.218905 5.636973 4.839096 47 H 5.828522 9.780607 11.619420 3.483780 8.844219 48 H 4.828578 7.985765 10.188210 3.483553 7.230015 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838851 4.483989 17 C 3.538437 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400777 5.861077 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850045 5.816302 20 C 4.712493 4.803953 2.431744 4.633046 6.126290 21 C 4.793240 2.523255 3.432143 5.994416 5.376886 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155888 6.497123 24 C 4.919848 5.544377 6.993959 5.289874 3.574060 25 C 5.581895 3.464030 3.998313 6.491619 6.157108 26 C 6.148111 6.641924 8.275844 6.581950 4.716049 27 C 5.193733 5.855759 7.017967 5.293055 4.109125 28 C 7.334763 7.787342 9.377852 7.640417 5.960101 29 C 6.552106 7.126277 8.283908 6.557423 5.490833 30 C 7.512359 8.003378 9.385781 7.633684 6.287966 31 C 8.884061 9.332907 10.683618 8.931553 7.696393 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893253 4.193746 3.015160 35 H 2.153209 4.161255 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427993 2.676880 3.756187 3.736639 39 H 3.718291 3.897200 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640803 6.466017 41 H 5.587652 5.716912 3.413998 5.323700 6.974765 42 H 4.944657 2.859096 3.758287 6.230444 5.516817 43 H 4.933402 5.329780 7.130539 5.814572 3.485201 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334657 6.773555 8.533611 6.910625 4.843367 46 H 4.539869 5.300305 6.186468 4.506408 3.702117 47 H 8.272127 8.666211 10.353241 8.623486 6.853538 48 H 7.012097 7.590887 8.540867 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410788 4.182188 6.836702 4.138294 4.804036 22 C 6.631744 7.218618 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888031 7.715278 1.466499 9.231358 9.083570 25 C 4.525769 4.135531 7.347488 5.119591 4.766145 26 C 9.090103 9.062552 2.502867 10.451026 10.430054 27 C 8.091992 7.500425 2.474437 9.379333 8.864642 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407859 8.663130 3.750576 10.676646 10.014341 30 C 10.429538 9.877764 4.258803 11.740457 11.245541 31 C 11.772421 11.092406 5.685472 13.067289 12.448009 32 H 2.762491 3.830870 4.305379 3.980725 4.797098 33 H 4.117815 4.453453 3.631110 5.440121 5.704004 34 H 2.948165 4.200756 4.651276 4.234474 5.202708 35 H 4.557747 3.782408 4.045058 5.572967 4.940525 36 H 3.381208 2.936680 5.318398 4.156156 3.786680 37 H 4.560055 4.568752 4.300785 5.513560 5.517198 38 H 3.949290 2.842459 4.895570 4.994733 4.151021 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353311 4.695436 7.065961 4.017529 5.210514 43 H 7.544092 8.250251 2.210294 8.889739 9.512436 44 H 5.393300 4.648484 8.085406 5.858488 5.160678 45 H 9.206245 9.448574 2.733141 10.574163 10.794222 46 H 7.338499 6.552917 2.660272 8.577202 7.901455 47 H 11.206771 11.074432 4.640910 12.568378 12.452179 48 H 9.750499 8.750938 4.615154 10.960857 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761431 8.801050 0.000000 24 C 7.896520 2.531827 9.738163 0.000000 25 C 2.087154 7.657213 5.202263 8.122717 0.000000 26 C 8.912045 3.017854 11.033331 1.399103 9.211196 27 C 8.141801 3.764942 9.692279 1.398723 8.032283 28 C 9.995424 4.397585 12.129768 2.417553 10.092145 29 C 9.312812 4.943828 10.918472 2.418304 9.024421 30 C 10.181309 5.202190 12.082172 2.792498 10.010691 31 C 11.436601 6.605410 13.347097 4.219186 11.124040 32 H 4.767345 4.221306 4.829483 5.677520 5.908320 33 H 3.238309 3.780995 6.088313 4.662187 3.880041 34 H 2.642331 4.406374 5.187464 5.937637 4.126722 35 H 6.316108 4.846489 5.701577 4.826160 6.494171 36 H 5.972449 5.788613 4.296657 6.344202 6.424799 37 H 6.863815 4.692743 5.909572 5.329487 7.510078 38 H 3.744413 5.590439 5.040296 5.599658 3.221450 39 H 4.668027 7.182963 3.362981 7.318978 4.213233 40 H 4.590014 8.502951 2.156413 9.959696 5.817720 41 H 5.635109 9.354000 2.137026 9.740812 5.273936 42 H 1.077114 6.822414 4.895904 8.238602 3.143566 43 H 7.510382 1.076282 9.768411 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732721 1.077061 45 H 9.000413 2.719283 11.276685 2.156618 9.517782 46 H 7.565631 4.027282 8.792259 2.139469 7.354182 47 H 10.826311 5.055449 13.115514 3.397027 10.980749 48 H 9.686709 5.882198 11.069723 3.398080 9.185986 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702893 5.016360 6.812736 6.247563 7.052045 34 H 6.926224 6.456414 8.163930 7.768417 8.540130 35 H 6.178338 4.575620 7.103829 5.757321 6.927430 36 H 7.654058 6.268871 8.694934 7.498391 8.630631 37 H 6.517175 5.458826 7.590537 6.699463 7.673547 38 H 6.893243 5.305130 7.759359 6.383508 7.540674 39 H 8.694850 6.926545 9.576439 7.997227 9.270039 40 H 11.122620 10.213106 12.353224 11.537715 12.547854 41 H 11.112816 9.388838 12.037331 10.458816 11.743701 42 H 9.189164 8.637879 10.351416 9.863971 10.662943 43 H 2.908252 4.307753 4.241242 5.305488 5.281394 44 H 9.824004 8.502852 10.603625 9.387327 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370319 3.318742 0.000000 34 H 9.910129 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719875 4.512884 1.770736 37 H 8.970870 2.478177 4.894821 4.821651 1.768291 38 H 8.713546 4.021779 2.544963 3.482256 3.454438 39 H 10.416550 4.278555 4.487975 4.651807 3.448766 40 H 13.901125 4.516158 6.118426 4.701614 6.455985 41 H 12.881682 5.766115 6.551619 6.204150 5.486880 42 H 11.964210 4.685924 3.630317 2.540548 6.708147 43 H 6.614304 5.154664 4.596274 5.166262 5.904622 44 H 11.432602 6.842592 4.767228 5.174700 7.102947 45 H 4.570281 6.834515 5.858879 6.894052 6.664692 46 H 4.584586 5.546180 4.578802 5.999497 3.685698 47 H 2.667728 8.937565 7.673768 8.976750 8.131354 48 H 2.667348 8.015276 6.767186 8.330982 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935391 4.792732 0.000000 39 H 3.061809 4.609113 2.381028 0.000000 40 H 4.977620 6.181687 5.966469 4.938707 0.000000 41 H 4.436654 6.201676 4.705755 2.493301 4.286134 42 H 6.206928 6.988939 4.556934 5.337535 4.233900 43 H 6.830302 5.665764 6.565525 8.234420 9.341183 44 H 7.102125 8.264601 3.738328 4.569015 6.585347 45 H 7.989616 6.769758 7.381901 9.192470 11.158714 46 H 5.410867 4.803018 4.450104 5.924922 9.460822 47 H 9.690207 8.521561 8.767011 10.624909 13.251731 48 H 7.718283 7.075611 6.509085 7.981494 11.877614 41 42 43 44 45 41 H 0.000000 42 H 6.127811 0.000000 43 H 10.392878 7.468910 0.000000 44 H 5.468202 4.156292 9.291945 0.000000 45 H 11.550357 9.158263 2.244297 10.207695 0.000000 46 H 8.378547 8.120890 4.776526 7.797388 4.282076 47 H 13.082079 11.137480 4.688805 11.499811 2.448288 48 H 10.402350 10.322881 6.323707 9.440894 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006943330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608781787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1355 784. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000621 -0.000003250 -0.000002028 2 9 0.000000387 -0.000003335 -0.000000827 3 9 0.000000134 0.000000012 -0.000000508 4 8 -0.000000180 0.000001382 0.000000628 5 7 -0.000000369 -0.000001913 0.000002775 6 7 0.000000370 0.000000173 -0.000001425 7 7 -0.000001021 -0.000000298 0.000004002 8 7 -0.000001074 -0.000002129 0.000004763 9 7 -0.000000355 0.000004834 0.000000336 10 6 0.000000065 -0.000000236 0.000000006 11 6 0.000000424 -0.000000611 -0.000001799 12 6 -0.000000180 -0.000001717 0.000001380 13 6 0.000000017 -0.000000209 -0.000000148 14 6 0.000000603 0.000000955 -0.000003108 15 6 0.000000392 -0.000001050 -0.000001691 16 6 0.000000220 -0.000001754 -0.000000499 17 6 -0.000000153 0.000001393 0.000000120 18 6 0.000000300 -0.000000677 -0.000001324 19 6 0.000000303 -0.000001694 -0.000000643 20 6 -0.000000075 0.000001500 0.000000032 21 6 -0.000000425 -0.000002797 0.000003801 22 6 0.000000570 -0.000002482 -0.000001700 23 6 0.000000043 -0.000000043 -0.000000492 24 6 0.000000159 0.000000499 -0.000000952 25 6 -0.000001052 -0.000000366 0.000005377 26 6 0.000000281 -0.000000213 -0.000001022 27 6 -0.000000028 0.000002361 -0.000000642 28 6 0.000000108 0.000000889 -0.000000641 29 6 -0.000000221 0.000003458 -0.000000243 30 6 -0.000000103 0.000002740 -0.000000266 31 6 -0.000000367 0.000003870 0.000000145 32 1 0.000000627 -0.000001795 -0.000002382 33 1 -0.000000264 -0.000001627 0.000001680 34 1 0.000000039 -0.000003198 0.000000777 35 1 0.000000433 0.000002211 -0.000002621 36 1 0.000000622 0.000001341 -0.000003171 37 1 0.000000907 0.000000730 -0.000004424 38 1 -0.000000545 0.000001384 0.000001913 39 1 -0.000000285 0.000002602 0.000000493 40 1 0.000000398 -0.000002918 -0.000001003 41 1 -0.000000239 0.000002758 0.000000238 42 1 -0.000000416 -0.000004242 0.000003129 43 1 0.000000603 -0.000003417 -0.000001697 44 1 -0.000001367 0.000000395 0.000006227 45 1 0.000000397 -0.000001622 -0.000001350 46 1 -0.000000067 0.000002877 -0.000000548 47 1 0.000000116 0.000000345 -0.000000727 48 1 -0.000000353 0.000004884 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 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 0.000000198 RMS 0.000000034 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= -1.59D-11 DEPred=-9.84D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.11071854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 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0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.122022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564385 2.599749 2 9 0 -3.557551 -0.955295 1.729931 3 9 0 -6.923245 -0.957192 -1.512699 4 8 0 -0.782803 0.323089 -1.210249 5 7 0 -2.190545 1.985938 0.815591 6 7 0 1.565208 -1.041313 0.233670 7 7 0 -1.982720 2.729262 -0.292260 8 7 0 -3.806377 3.454615 0.811069 9 7 0 8.667090 0.760911 -1.745550 10 6 0 -1.503990 -0.181542 -0.113310 11 6 0 -0.863009 -1.542947 0.272748 12 6 0 -1.380967 0.814010 1.059721 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774517 -2.470683 -0.935641 15 6 0 0.493456 -1.360925 0.887025 16 6 0 -3.929610 -0.773152 0.442981 17 6 0 -3.407209 -0.213274 -1.795955 18 6 0 2.658374 -0.932558 1.061920 19 6 0 -5.260545 -0.969095 0.133829 20 6 0 -4.733946 -0.399386 -2.159469 21 6 0 -3.286343 2.421601 1.449607 22 6 0 2.399051 -1.179730 2.382776 23 6 0 -5.637135 -0.774504 -1.182896 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976771 3.597029 -0.247080 26 6 0 5.120960 -0.528575 1.253769 27 6 0 4.037071 -0.265613 -0.881586 28 6 0 6.333036 -0.185192 0.687662 29 6 0 5.244447 0.078390 -1.459394 30 6 0 6.401137 0.120779 -0.675779 31 6 0 7.651163 0.474095 -1.265733 32 1 0 -1.516322 -1.984649 1.025802 33 1 0 -0.338647 1.115813 1.145253 34 1 0 -1.705257 0.377021 1.998946 35 1 0 -0.101531 -2.047657 -1.677054 36 1 0 -1.756196 -2.607073 -1.386126 37 1 0 -0.393826 -3.444349 -0.632704 38 1 0 -1.026851 1.259196 -1.300697 39 1 0 -2.679464 0.074643 -2.539645 40 1 0 -5.971754 -1.258822 0.891612 41 1 0 -5.066910 -0.258259 -3.176690 42 1 0 -3.653767 1.967950 2.354801 43 1 0 3.073764 -1.158469 3.221044 44 1 0 -3.098786 4.356365 -1.001124 45 1 0 5.085998 -0.768558 2.306830 46 1 0 3.137353 -0.299986 -1.477268 47 1 0 7.227821 -0.154595 1.292060 48 1 0 5.298338 0.314882 -2.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666644 3.075655 4.858865 7 N 5.852271 4.488353 6.283963 2.841157 1.350206 8 N 7.008610 4.511489 5.880374 4.799394 2.183562 9 N 9.328481 12.824436 15.686447 9.475162 11.222672 10 C 3.786652 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140888 6.358499 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290741 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310580 5.664831 19 C 6.520937 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785903 3.399347 5.780878 4.212635 1.338861 22 C 1.710311 5.996472 10.105911 5.029164 5.791538 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066794 5.110363 6.666139 25 C 6.972028 4.996952 6.157708 4.057077 2.083995 26 C 4.692373 8.702033 12.365271 6.453769 7.744217 27 C 4.963142 8.060642 11.000232 4.866803 6.836161 28 C 6.063411 9.975124 13.459813 7.382112 8.796682 29 C 6.277318 9.418889 12.211798 6.037359 8.005836 30 C 6.748412 10.301497 13.394089 7.206635 8.917399 31 C 8.171193 11.689843 14.646602 8.435501 10.172355 32 H 2.788438 2.392066 6.060896 3.296001 4.032905 33 H 3.236833 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974422 6.910276 2.510473 5.181424 36 H 4.820694 3.960184 5.425543 3.092616 5.111944 37 H 3.909464 4.667610 7.042276 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938967 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648173 2.990833 5.848375 4.863906 2.123796 43 H 2.442502 6.799929 11.062957 6.058422 6.586839 44 H 7.925253 5.990230 6.566740 4.655623 3.121583 45 H 4.421345 8.664792 12.603423 6.928518 7.922065 46 H 4.892423 7.452334 10.082103 3.978334 6.234513 47 H 6.760323 10.823913 14.448650 8.405940 9.670291 48 H 7.097916 9.901290 12.328187 6.218950 8.363600 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589601 10.927255 13.014596 0.000000 10 C 3.206179 2.955331 4.401942 10.344239 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578342 2.420361 3.594056 10.432440 1.543457 13 C 4.636144 3.281024 4.147217 11.760402 1.526419 14 C 2.980721 5.377092 6.881303 10.012147 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074047 4.245550 12.877105 2.557947 17 C 5.434148 3.598442 4.517668 12.113640 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960195 4.705579 14.159943 3.846170 20 C 6.768939 4.565540 4.953565 13.457540 3.829731 21 C 6.083406 2.197314 1.321093 12.484048 3.520773 22 C 2.309352 6.452593 7.902832 7.752256 4.739257 23 C 7.345175 5.140463 5.021257 14.397393 4.310279 24 C 2.448507 6.838676 8.751084 5.378752 5.505904 25 C 6.509602 1.320303 1.352112 12.077602 4.057656 26 C 3.734552 7.966554 9.785660 4.820137 6.773427 27 C 2.820569 6.749404 8.844481 4.820504 5.594700 28 C 4.865309 8.866008 10.773631 3.501919 7.877852 29 C 4.202024 7.785966 9.923272 3.501742 6.886285 30 C 5.056062 8.788648 10.840596 2.586256 7.930877 31 C 6.448528 9.942089 12.019644 1.159566 9.250663 32 H 3.318612 4.916886 5.905595 10.905062 2.132820 33 H 3.018086 2.715260 4.196049 9.464987 2.150613 34 H 3.977916 3.295398 3.911182 11.034228 2.194112 35 H 2.727932 5.317469 7.084606 9.207684 2.809729 36 H 4.013362 5.452002 6.765720 10.959808 2.750794 37 H 3.219162 6.383883 7.831072 10.051012 3.485419 38 H 3.790171 2.022801 4.123734 9.716927 1.926986 39 H 5.191712 3.547280 4.890954 11.394991 2.708223 40 H 7.568751 5.763571 5.187662 15.010985 4.704393 41 H 7.498582 5.172760 5.592549 13.845924 4.699424 42 H 6.386905 3.221634 2.148621 13.041216 3.915792 43 H 3.348711 7.281881 8.626985 7.722458 5.747011 44 H 7.239647 2.096558 2.144267 12.325473 4.891235 45 H 4.094917 8.304022 9.957250 5.620078 7.044828 46 H 2.438958 6.065948 8.218813 5.636973 4.839057 47 H 5.828520 9.780632 11.619435 3.483780 8.844225 48 H 4.828578 7.985677 10.188115 3.483552 7.229982 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838857 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400770 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850050 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901945 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919847 5.544363 6.993954 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148109 6.641931 8.275847 6.581941 4.716048 27 C 5.193732 5.855714 7.017948 5.293073 4.109124 28 C 7.334761 7.787341 9.377852 7.640411 5.960100 29 C 6.552104 7.126233 8.283889 6.557440 5.490831 30 C 7.512357 8.003354 9.385771 7.633689 6.287965 31 C 8.884059 9.332880 10.683606 8.931560 7.696391 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015156 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640810 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329786 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334654 6.773584 8.533622 6.910606 4.843365 46 H 4.539868 5.300237 6.186439 4.506441 3.702116 47 H 8.272125 8.666222 10.353246 8.623475 6.853536 48 H 7.012096 7.590827 8.540839 6.864720 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410797 4.182206 6.836690 4.138304 4.804056 22 C 6.631746 7.218621 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715274 1.466499 9.231354 9.083567 25 C 4.525767 4.135541 7.347482 5.119590 4.766155 26 C 9.090105 9.062555 2.502867 10.451028 10.430056 27 C 8.091975 7.500407 2.474437 9.379318 8.864628 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407841 8.663112 3.750576 10.676631 10.014326 30 C 10.429528 9.877755 4.258802 11.740448 11.245532 31 C 11.772410 11.092394 5.685472 13.067279 12.447999 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453454 3.631102 5.440120 5.704006 34 H 2.948164 4.200758 4.651267 4.234474 5.202710 35 H 4.557752 3.782408 4.045058 5.572973 4.940526 36 H 3.381216 2.936677 5.318398 4.156163 3.786679 37 H 4.560061 4.568750 4.300787 5.513566 5.517196 38 H 3.949286 2.842456 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353325 4.695456 7.065947 4.017548 5.210538 43 H 7.544094 8.250254 2.210294 8.889740 9.512438 44 H 5.393297 4.648492 8.085403 5.858485 5.160686 45 H 9.206255 9.448584 2.733140 10.574171 10.794231 46 H 7.338474 6.552890 2.660271 8.577181 7.901432 47 H 11.206775 11.074437 4.640910 12.568381 12.452183 48 H 9.750475 8.750912 4.615154 10.960836 10.063862 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761447 8.801051 0.000000 24 C 7.896498 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202268 8.122701 0.000000 26 C 8.912050 3.017856 11.033333 1.399103 9.211211 27 C 8.141742 3.764941 9.692266 1.398723 8.032221 28 C 9.995418 4.397586 12.129768 2.417553 10.092148 29 C 9.312750 4.943826 10.918458 2.418304 9.024354 30 C 10.181273 5.202190 12.082164 2.792497 10.010657 31 C 11.436559 6.605410 13.347087 4.219186 11.123999 32 H 4.767349 4.221305 4.829481 5.677520 5.908322 33 H 3.238306 3.781001 6.088313 4.662169 3.880042 34 H 2.642331 4.406375 5.187465 5.937622 4.126722 35 H 6.316114 4.846486 5.701581 4.826163 6.494175 36 H 5.972461 5.788610 4.296661 6.344204 6.424804 37 H 6.863821 4.692737 5.909574 5.329494 7.510081 38 H 3.744417 5.590450 5.040291 5.599653 3.221453 39 H 4.668045 7.182965 3.362981 7.318973 4.213247 40 H 4.590022 8.502952 2.156413 9.959692 5.817717 41 H 5.635130 9.354001 2.137026 9.740809 5.273950 42 H 1.077115 6.822409 4.895927 8.238579 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441067 44 H 3.128030 8.504430 5.727310 8.732707 1.077061 45 H 9.000446 2.719285 11.276692 2.156617 9.517828 46 H 7.565546 4.027279 8.792238 2.139469 7.354087 47 H 10.826322 5.055451 13.115517 3.397027 10.980771 48 H 9.686624 5.882196 11.069702 3.398080 9.185889 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702903 5.016305 6.812735 6.247509 7.052016 34 H 6.926228 6.456375 8.163928 7.768378 8.540108 35 H 6.178329 4.575639 7.103823 5.757337 6.927435 36 H 7.654050 6.268887 8.694929 7.498406 8.630635 37 H 6.517161 5.458860 7.590530 6.699496 7.673560 38 H 6.893258 5.305092 7.759366 6.383468 7.540658 39 H 8.694854 6.926526 9.576439 7.997207 9.270029 40 H 11.122622 10.213092 12.353224 11.537700 12.547846 41 H 11.112819 9.388824 12.037331 10.458802 11.743693 42 H 9.189164 8.637823 10.351406 9.863911 10.662905 43 H 2.908255 4.307751 4.241243 5.305486 5.281393 44 H 9.824022 8.502789 10.603632 9.387258 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370288 3.318743 0.000000 34 H 9.910104 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246079 4.686575 0.000000 36 H 9.899824 2.502468 4.719874 4.512885 1.770736 37 H 8.970885 2.478177 4.894819 4.821650 1.768291 38 H 8.713526 4.021779 2.544967 3.482257 3.454438 39 H 10.416538 4.278550 4.487977 4.651809 3.448762 40 H 13.901115 4.516160 6.118425 4.701613 6.455991 41 H 12.881673 5.766111 6.551622 6.204152 5.486879 42 H 11.964168 4.685930 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596282 5.166265 5.904618 44 H 11.432561 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834511 5.858915 6.894076 6.664674 46 H 4.584586 5.546182 4.578720 5.999439 3.685734 47 H 2.667728 8.937563 7.673782 8.976758 8.131342 48 H 2.667347 8.015278 6.767115 8.330929 5.952948 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977629 6.181694 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233916 43 H 6.830299 5.665757 6.565538 8.234424 9.341184 44 H 7.102129 8.264604 3.738330 4.569028 6.585341 45 H 7.989598 6.769726 7.381934 9.192481 11.158721 46 H 5.410895 4.803076 4.450036 5.924892 9.460802 47 H 9.690196 8.521544 8.767029 10.624915 13.251734 48 H 7.718306 7.075659 6.509026 7.981465 11.877594 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468905 0.000000 44 H 5.468213 4.156292 9.291957 0.000000 45 H 11.550365 9.158289 2.244304 10.207746 0.000000 46 H 8.378527 8.120812 4.776523 7.797290 4.282076 47 H 13.082083 11.137485 4.688809 11.499837 2.448289 48 H 10.402329 10.322801 6.323704 9.440791 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010103034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611941599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1531 431. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 488 434. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003323 -0.000002007 2 9 0.000000413 -0.000003324 -0.000000855 3 9 0.000000141 0.000000014 -0.000000513 4 8 -0.000000221 0.000001323 0.000000648 5 7 -0.000000654 -0.000001639 0.000003033 6 7 0.000000249 0.000000085 -0.000001408 7 7 -0.000000578 -0.000000065 0.000003950 8 7 -0.000000912 -0.000002254 0.000005328 9 7 -0.000000399 0.000004813 0.000000370 10 6 0.000000021 -0.000000282 -0.000000004 11 6 0.000000432 -0.000000617 -0.000001853 12 6 -0.000000195 -0.000001853 0.000001296 13 6 0.000000031 -0.000000226 -0.000000091 14 6 0.000000609 0.000001029 -0.000003116 15 6 0.000000462 -0.000000981 -0.000001729 16 6 0.000000179 -0.000001752 -0.000000545 17 6 -0.000000121 0.000001408 0.000000150 18 6 0.000000310 -0.000000689 -0.000001383 19 6 0.000000345 -0.000001697 -0.000000668 20 6 -0.000000139 0.000001504 0.000000020 21 6 -0.000000730 -0.000002853 0.000003591 22 6 0.000000498 -0.000002427 -0.000001596 23 6 0.000000051 -0.000000064 -0.000000403 24 6 0.000000239 0.000000499 -0.000000978 25 6 -0.000001181 -0.000000727 0.000005076 26 6 0.000000212 -0.000000197 -0.000001000 27 6 -0.000000016 0.000002331 -0.000000624 28 6 0.000000093 0.000000912 -0.000000658 29 6 -0.000000187 0.000003441 -0.000000239 30 6 -0.000000126 0.000002749 -0.000000335 31 6 -0.000000297 0.000003891 0.000000093 32 1 0.000000639 -0.000001812 -0.000002389 33 1 -0.000000244 -0.000001627 0.000001648 34 1 0.000000044 -0.000003140 0.000000771 35 1 0.000000406 0.000002187 -0.000002570 36 1 0.000000604 0.000001337 -0.000003179 37 1 0.000000904 0.000000728 -0.000004416 38 1 -0.000000513 0.000001457 0.000001907 39 1 -0.000000272 0.000002611 0.000000461 40 1 0.000000409 -0.000002919 -0.000001026 41 1 -0.000000234 0.000002769 0.000000228 42 1 -0.000000342 -0.000004154 0.000003022 43 1 0.000000593 -0.000003403 -0.000001676 44 1 -0.000001366 0.000000452 0.000006193 45 1 0.000000405 -0.000001597 -0.000001357 46 1 -0.000000062 0.000002858 -0.000000541 47 1 0.000000143 0.000000368 -0.000000707 48 1 -0.000000341 0.000004856 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000199 RMS 0.000000032 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 3.64D-12 DEPred=-1.12D-11 R=-3.24D-01 Trust test=-3.24D-01 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.92652871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 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3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07017 -0.00000 0.00000 -0.00004 -0.00004 -3.07021 D90 0.07112 -0.00000 0.00000 -0.00004 -0.00004 0.07109 D91 0.07341 -0.00000 0.00000 -0.00004 -0.00004 0.07337 D92 -3.06849 -0.00000 0.00000 -0.00004 -0.00004 -3.06853 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.448859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564370 2.599745 2 9 0 -3.557551 -0.955315 1.729924 3 9 0 -6.923242 -0.957194 -1.512707 4 8 0 -0.782805 0.323107 -1.210241 5 7 0 -2.190557 1.985937 0.815609 6 7 0 1.565212 -1.041311 0.233665 7 7 0 -1.982728 2.729272 -0.292235 8 7 0 -3.806402 3.454600 0.811085 9 7 0 8.667106 0.760873 -1.745555 10 6 0 -1.503992 -0.181534 -0.113307 11 6 0 -0.863006 -1.542940 0.272742 12 6 0 -1.380975 0.814010 1.059731 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935653 15 6 0 0.493459 -1.360918 0.887019 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407210 -0.213257 -1.795954 18 6 0 2.658377 -0.932551 1.061915 19 6 0 -5.260544 -0.969107 0.133821 20 6 0 -4.733946 -0.399371 -2.159470 21 6 0 -3.286364 2.421584 1.449618 22 6 0 2.399051 -1.179715 2.382772 23 6 0 -5.637133 -0.774504 -1.182902 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976788 3.597029 -0.247057 26 6 0 5.120956 -0.528529 1.253776 27 6 0 4.037088 -0.265668 -0.881602 28 6 0 6.333035 -0.185156 0.687669 29 6 0 5.244468 0.078325 -1.459410 30 6 0 6.401148 0.120760 -0.675784 31 6 0 7.651177 0.474065 -1.265738 32 1 0 -1.516318 -1.984649 1.025793 33 1 0 -0.338656 1.115817 1.145268 34 1 0 -1.705265 0.377014 1.998953 35 1 0 -0.101526 -2.047635 -1.677063 36 1 0 -1.756191 -2.607056 -1.386139 37 1 0 -0.393819 -3.444335 -0.632722 38 1 0 -1.026853 1.259214 -1.300681 39 1 0 -2.679465 0.074671 -2.539640 40 1 0 -5.971751 -1.258845 0.891601 41 1 0 -5.066910 -0.258235 -3.176690 42 1 0 -3.653791 1.967924 2.354806 43 1 0 3.073764 -1.158452 3.221041 44 1 0 -3.098803 4.356370 -1.001095 45 1 0 5.085984 -0.768465 2.306848 46 1 0 3.137378 -0.300076 -1.477293 47 1 0 7.227812 -0.154522 1.292077 48 1 0 5.298368 0.314773 -2.512196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673600 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941208 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075659 4.858877 7 N 5.852257 4.488360 6.283968 2.841158 1.350206 8 N 7.008600 4.511489 5.880359 4.799390 2.183562 9 N 9.328481 12.824448 15.686456 9.475178 11.222708 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883948 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140882 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977127 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310580 5.664839 19 C 6.520935 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785893 3.399347 5.780864 4.212632 1.338862 22 C 1.710311 5.996472 10.105911 5.029157 5.791533 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626106 11.066798 5.110369 6.666155 25 C 6.972015 4.996956 6.157703 4.057074 2.083995 26 C 4.692372 8.702031 12.365270 6.453763 7.744207 27 C 4.963143 8.060659 11.000243 4.866829 6.836214 28 C 6.063410 9.975125 13.459813 7.382111 8.796683 29 C 6.277319 9.418906 12.211810 6.037385 8.005891 30 C 6.748412 10.301507 13.394096 7.206647 8.917428 31 C 8.171194 11.689854 14.646610 8.435515 10.172388 32 H 2.788440 2.392062 6.060898 3.296001 4.032906 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974418 6.910274 2.510474 5.181425 36 H 4.820699 3.960177 5.425540 3.092616 5.111942 37 H 3.909475 4.667603 7.042273 3.831247 5.900320 38 H 5.131432 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938966 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648166 2.990830 5.848357 4.863902 2.123795 43 H 2.442501 6.799928 11.062956 6.058415 6.586832 44 H 7.925239 5.990235 6.566737 4.655620 3.121582 45 H 4.421344 8.664782 12.603417 6.928500 7.922031 46 H 4.892426 7.452359 10.082120 3.978380 6.234593 47 H 6.760321 10.823910 14.448648 8.405932 9.670277 48 H 7.097917 9.901313 12.328205 6.218989 8.363676 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028575 2.251488 0.000000 9 N 7.589603 10.927291 13.014644 0.000000 10 C 3.206185 2.955333 4.401938 10.344254 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578355 2.420361 3.594055 10.432467 1.543457 13 C 4.636148 3.281028 4.147208 11.760415 1.526419 14 C 2.980716 5.377094 6.881296 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074054 4.245544 12.877117 2.557947 17 C 5.434151 3.598443 4.517651 12.113652 2.540580 18 C 1.375804 6.064860 7.816864 6.845027 4.389816 19 C 6.826868 4.960202 4.705570 14.159954 3.846170 20 C 6.768942 4.565542 4.953547 13.457551 3.829731 21 C 6.083418 2.197314 1.321092 12.484091 3.520768 22 C 2.309352 6.452583 7.902830 7.752256 4.739253 23 C 7.345177 5.140468 5.021242 14.397403 4.310279 24 C 2.448508 6.838689 8.751105 5.378752 5.505911 25 C 6.509613 1.320303 1.352112 12.077646 4.057654 26 C 3.734553 7.966539 9.785653 4.820137 6.773423 27 C 2.820570 6.749460 8.844542 4.820504 5.594723 28 C 4.865311 8.866003 10.773635 3.501919 7.877853 29 C 4.202025 7.786025 9.923337 3.501742 6.886308 30 C 5.056064 8.788676 10.840633 2.586256 7.930889 31 C 6.448530 9.942122 12.019687 1.159566 9.250677 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018101 2.715258 4.196051 9.465019 2.150614 34 H 3.977928 3.295398 3.911182 11.034254 2.194112 35 H 2.727927 5.317472 7.084601 9.207677 2.809729 36 H 4.013358 5.452004 6.765710 10.959801 2.750793 37 H 3.219154 6.383885 7.831066 10.050997 3.485419 38 H 3.790176 2.022802 4.123731 9.716949 1.926986 39 H 5.191717 3.547277 4.890936 11.395004 2.708223 40 H 7.568753 5.763579 5.187657 15.010995 4.704393 41 H 7.498584 5.172761 5.592527 13.845935 4.699424 42 H 6.386918 3.221634 2.148621 13.041258 3.915787 43 H 3.348711 7.281869 8.626982 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325519 4.891233 45 H 4.094920 8.303980 9.957213 5.620078 7.044815 46 H 2.438957 6.066036 8.218901 5.636973 4.839094 47 H 5.828522 9.780611 11.619422 3.483780 8.844220 48 H 4.828578 7.985762 10.188206 3.483552 7.230013 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400777 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376886 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544377 6.993959 5.289874 3.574060 25 C 5.581895 3.464030 3.998312 6.491619 6.157108 26 C 6.148110 6.641925 8.275844 6.581948 4.716049 27 C 5.193733 5.855757 7.017966 5.293055 4.109125 28 C 7.334763 7.787342 9.377853 7.640416 5.960101 29 C 6.552106 7.126275 8.283907 6.557423 5.490833 30 C 7.512359 8.003377 9.385781 7.633683 6.287966 31 C 8.884061 9.332906 10.683618 8.931553 7.696393 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015160 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736640 39 H 3.718290 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640804 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974765 42 H 4.944658 2.859096 3.758291 6.230446 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011184 45 H 6.334657 6.773557 8.533612 6.910623 4.843367 46 H 4.539869 5.300301 6.186467 4.506409 3.702117 47 H 8.272127 8.666213 10.353242 8.623485 6.853538 48 H 7.012097 7.590884 8.540865 6.864695 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410790 4.182192 6.836701 4.138296 4.804040 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888031 7.715278 1.466499 9.231358 9.083570 25 C 4.525767 4.135532 7.347489 5.119590 4.766145 26 C 9.090103 9.062553 2.502867 10.451026 10.430054 27 C 8.091991 7.500424 2.474437 9.379332 8.864642 28 C 10.282387 10.051942 3.768524 11.633245 11.429355 29 C 9.407858 8.663129 3.750576 10.676646 10.014341 30 C 10.429538 9.877764 4.258803 11.740456 11.245541 31 C 11.772420 11.092405 5.685472 13.067289 12.448009 32 H 2.762491 3.830869 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631110 5.440120 5.704005 34 H 2.948165 4.200756 4.651276 4.234473 5.202708 35 H 4.557748 3.782409 4.045056 5.572969 4.940527 36 H 3.381210 2.936679 5.318397 4.156157 3.786679 37 H 4.560055 4.568752 4.300785 5.513560 5.517197 38 H 3.949289 2.842457 4.895571 4.994732 4.151019 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353314 4.695440 7.065959 4.017534 5.210519 43 H 7.544092 8.250251 2.210294 8.889739 9.512436 44 H 5.393298 4.648484 8.085408 5.858486 5.160678 45 H 9.206245 9.448575 2.733141 10.574163 10.794223 46 H 7.338498 6.552916 2.660272 8.577201 7.901454 47 H 11.206772 11.074433 4.640910 12.568378 12.452180 48 H 9.750498 8.750937 4.615154 10.960856 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761434 8.801050 0.000000 24 C 7.896518 2.531827 9.738164 0.000000 25 C 2.087154 7.657215 5.202263 8.122717 0.000000 26 C 8.912045 3.017854 11.033331 1.399103 9.211199 27 C 8.141798 3.764942 9.692279 1.398724 8.032281 28 C 9.995424 4.397585 12.129769 2.417553 10.092147 29 C 9.312809 4.943827 10.918472 2.418304 9.024419 30 C 10.181307 5.202190 12.082172 2.792497 10.010691 31 C 11.436599 6.605410 13.347096 4.219186 11.124040 32 H 4.767345 4.221306 4.829483 5.677520 5.908320 33 H 3.238308 3.780995 6.088313 4.662187 3.880042 34 H 2.642331 4.406374 5.187464 5.937636 4.126721 35 H 6.316111 4.846487 5.701579 4.826159 6.494173 36 H 5.972451 5.788613 4.296658 6.344201 6.424799 37 H 6.863816 4.692743 5.909572 5.329488 7.510078 38 H 3.744414 5.590441 5.040294 5.599660 3.221451 39 H 4.668031 7.182963 3.362981 7.318978 4.213234 40 H 4.590016 8.502952 2.156412 9.959696 5.817719 41 H 5.635113 9.354000 2.137026 9.740812 5.273937 42 H 1.077114 6.822412 4.895910 8.238600 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504422 5.727307 8.732723 1.077061 45 H 9.000415 2.719283 11.276685 2.156618 9.517786 46 H 7.565627 4.027282 8.792258 2.139469 7.354178 47 H 10.826312 5.055449 13.115514 3.397027 10.980752 48 H 9.686705 5.882198 11.069722 3.398080 9.185983 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702895 5.016358 6.812737 6.247560 7.052044 34 H 6.926225 6.456412 8.163930 7.768416 8.540130 35 H 6.178335 4.575620 7.103827 5.757320 6.927429 36 H 7.654057 6.268871 8.694933 7.498391 8.630630 37 H 6.517174 5.458828 7.590537 6.699465 7.673548 38 H 6.893246 5.305130 7.759362 6.383507 7.540675 39 H 8.694851 6.926544 9.576439 7.997226 9.270039 40 H 11.122621 10.213105 12.353224 11.537714 12.547854 41 H 11.112817 9.388837 12.037331 10.458816 11.743701 42 H 9.189163 8.637876 10.351414 9.863967 10.662940 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824007 8.502850 10.603629 9.387326 10.406502 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370318 3.318742 0.000000 34 H 9.910128 2.561287 1.772633 0.000000 35 H 8.162877 3.051399 4.246082 4.686576 0.000000 36 H 9.899817 2.502468 4.719874 4.512883 1.770736 37 H 8.970871 2.478177 4.894822 4.821650 1.768291 38 H 8.713546 4.021779 2.544965 3.482256 3.454439 39 H 10.416550 4.278554 4.487975 4.651807 3.448767 40 H 13.901124 4.516158 6.118425 4.701613 6.455987 41 H 12.881682 5.766114 6.551620 6.204150 5.486881 42 H 11.964207 4.685925 3.630315 2.540547 6.708149 43 H 6.614303 5.154664 4.596274 5.166262 5.904620 44 H 11.432602 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834514 5.858882 6.894054 6.664689 46 H 4.584586 5.546180 4.578798 5.999494 3.685699 47 H 2.667728 8.937565 7.673770 8.976751 8.131351 48 H 2.667348 8.015276 6.767182 8.330979 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061807 4.609112 2.381027 0.000000 40 H 4.977622 6.181687 5.966468 4.938707 0.000000 41 H 4.436653 6.201676 4.705754 2.493301 4.286134 42 H 6.206931 6.988940 4.556935 5.337539 4.233904 43 H 6.830302 5.665764 6.565527 8.234421 9.341184 44 H 7.102124 8.264601 3.738328 4.569016 6.585345 45 H 7.989614 6.769756 7.381905 9.192471 11.158714 46 H 5.410868 4.803022 4.450101 5.924920 9.460821 47 H 9.690205 8.521560 8.767014 10.624910 13.251731 48 H 7.718283 7.075614 6.509083 7.981493 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392878 7.468907 0.000000 44 H 5.468202 4.156292 9.291947 0.000000 45 H 11.550358 9.158263 2.244297 10.207701 0.000000 46 H 8.378546 8.120886 4.776526 7.797384 4.282076 47 H 13.082080 11.137479 4.688805 11.499815 2.448288 48 H 10.402349 10.322876 6.323707 9.440890 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006459550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608298034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1606 751. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003184 -0.000002036 2 9 0.000000393 -0.000003351 -0.000000783 3 9 0.000000092 0.000000009 -0.000000535 4 8 -0.000000240 0.000001436 0.000000619 5 7 -0.000000397 -0.000001806 0.000002896 6 7 0.000000326 0.000000182 -0.000001373 7 7 -0.000001080 -0.000000290 0.000003955 8 7 -0.000000971 -0.000002087 0.000004843 9 7 -0.000000408 0.000004828 0.000000373 10 6 0.000000011 -0.000000299 0.000000051 11 6 0.000000453 -0.000000613 -0.000001834 12 6 -0.000000141 -0.000001782 0.000001380 13 6 0.000000059 -0.000000200 -0.000000169 14 6 0.000000594 0.000001002 -0.000003068 15 6 0.000000433 -0.000001111 -0.000001729 16 6 0.000000285 -0.000001710 -0.000000556 17 6 -0.000000138 0.000001398 0.000000152 18 6 0.000000359 -0.000000618 -0.000001320 19 6 0.000000179 -0.000001709 -0.000000715 20 6 -0.000000077 0.000001503 0.000000029 21 6 -0.000000489 -0.000002927 0.000003704 22 6 0.000000556 -0.000002551 -0.000001711 23 6 0.000000128 -0.000000048 -0.000000400 24 6 0.000000124 0.000000490 -0.000000985 25 6 -0.000001023 -0.000000392 0.000005282 26 6 0.000000263 -0.000000200 -0.000001062 27 6 -0.000000046 0.000002336 -0.000000544 28 6 0.000000079 0.000000897 -0.000000703 29 6 -0.000000172 0.000003463 -0.000000226 30 6 -0.000000116 0.000002734 -0.000000222 31 6 -0.000000263 0.000003884 0.000000070 32 1 0.000000633 -0.000001809 -0.000002366 33 1 -0.000000255 -0.000001633 0.000001648 34 1 0.000000038 -0.000003182 0.000000801 35 1 0.000000420 0.000002210 -0.000002604 36 1 0.000000597 0.000001330 -0.000003191 37 1 0.000000914 0.000000719 -0.000004427 38 1 -0.000000502 0.000001405 0.000001893 39 1 -0.000000281 0.000002596 0.000000480 40 1 0.000000420 -0.000002916 -0.000000999 41 1 -0.000000239 0.000002758 0.000000253 42 1 -0.000000430 -0.000004241 0.000003139 43 1 0.000000596 -0.000003417 -0.000001694 44 1 -0.000001381 0.000000415 0.000006232 45 1 0.000000395 -0.000001626 -0.000001336 46 1 -0.000000086 0.000002877 -0.000000556 47 1 0.000000120 0.000000348 -0.000000732 48 1 -0.000000346 0.000004884 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 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 0.000000193 RMS 0.000000031 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.27D-12 DEPred=-9.45D-12 R= 2.41D-01 Trust test= 2.41D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.81558755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.602801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564385 2.599750 2 9 0 -3.557551 -0.955295 1.729931 3 9 0 -6.923244 -0.957192 -1.512699 4 8 0 -0.782803 0.323089 -1.210249 5 7 0 -2.190545 1.985938 0.815591 6 7 0 1.565208 -1.041313 0.233671 7 7 0 -1.982720 2.729262 -0.292260 8 7 0 -3.806377 3.454615 0.811068 9 7 0 8.667089 0.760912 -1.745550 10 6 0 -1.503990 -0.181542 -0.113310 11 6 0 -0.863009 -1.542947 0.272748 12 6 0 -1.380967 0.814011 1.059721 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774517 -2.470683 -0.935641 15 6 0 0.493456 -1.360925 0.887025 16 6 0 -3.929610 -0.773152 0.442980 17 6 0 -3.407209 -0.213274 -1.795955 18 6 0 2.658374 -0.932558 1.061920 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733946 -0.399386 -2.159469 21 6 0 -3.286343 2.421601 1.449606 22 6 0 2.399051 -1.179730 2.382776 23 6 0 -5.637135 -0.774505 -1.182896 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976771 3.597029 -0.247081 26 6 0 5.120961 -0.528576 1.253769 27 6 0 4.037070 -0.265612 -0.881586 28 6 0 6.333037 -0.185194 0.687661 29 6 0 5.244447 0.078392 -1.459394 30 6 0 6.401137 0.120780 -0.675779 31 6 0 7.651163 0.474095 -1.265733 32 1 0 -1.516322 -1.984648 1.025802 33 1 0 -0.338647 1.115813 1.145254 34 1 0 -1.705257 0.377022 1.998947 35 1 0 -0.101531 -2.047657 -1.677054 36 1 0 -1.756197 -2.607073 -1.386125 37 1 0 -0.393826 -3.444349 -0.632703 38 1 0 -1.026851 1.259196 -1.300697 39 1 0 -2.679463 0.074643 -2.539645 40 1 0 -5.971754 -1.258822 0.891612 41 1 0 -5.066910 -0.258260 -3.176690 42 1 0 -3.653767 1.967950 2.354801 43 1 0 3.073764 -1.158469 3.221044 44 1 0 -3.098785 4.356365 -1.001125 45 1 0 5.085998 -0.768561 2.306830 46 1 0 3.137352 -0.299984 -1.477267 47 1 0 7.227822 -0.154597 1.292060 48 1 0 5.298337 0.314884 -2.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666644 3.075655 4.858865 7 N 5.852271 4.488353 6.283964 2.841157 1.350206 8 N 7.008611 4.511489 5.880374 4.799394 2.183562 9 N 9.328481 12.824436 15.686446 9.475162 11.222672 10 C 3.786652 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140888 6.358499 2.807247 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310580 5.664831 19 C 6.520937 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785903 3.399347 5.780878 4.212635 1.338861 22 C 1.710311 5.996473 10.105911 5.029163 5.791539 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626100 11.066794 5.110363 6.666139 25 C 6.972028 4.996952 6.157708 4.057077 2.083995 26 C 4.692373 8.702033 12.365271 6.453769 7.744217 27 C 4.963142 8.060642 11.000231 4.866802 6.836160 28 C 6.063411 9.975124 13.459813 7.382112 8.796683 29 C 6.277318 9.418889 12.211797 6.037358 8.005835 30 C 6.748412 10.301497 13.394088 7.206634 8.917399 31 C 8.171193 11.689843 14.646601 8.435500 10.172355 32 H 2.788438 2.392066 6.060896 3.296001 4.032905 33 H 3.236833 3.872038 7.397229 2.524694 2.072516 34 H 3.184701 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974422 6.910275 2.510473 5.181424 36 H 4.820694 3.960184 5.425543 3.092616 5.111944 37 H 3.909464 4.667610 7.042276 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938968 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648173 2.990833 5.848375 4.863906 2.123796 43 H 2.442502 6.799930 11.062957 6.058422 6.586839 44 H 7.925253 5.990230 6.566740 4.655623 3.121583 45 H 4.421345 8.664792 12.603424 6.928518 7.922067 46 H 4.892422 7.452334 10.082102 3.978333 6.234511 47 H 6.760323 10.823914 14.448650 8.405940 9.670292 48 H 7.097916 9.901289 12.328186 6.218949 8.363598 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589601 10.927254 13.014595 0.000000 10 C 3.206179 2.955331 4.401942 10.344239 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578342 2.420361 3.594056 10.432440 1.543457 13 C 4.636144 3.281024 4.147218 11.760402 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074048 4.245550 12.877105 2.557947 17 C 5.434148 3.598442 4.517668 12.113639 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960195 4.705579 14.159943 3.846170 20 C 6.768939 4.565540 4.953565 13.457539 3.829731 21 C 6.083406 2.197314 1.321093 12.484048 3.520773 22 C 2.309352 6.452593 7.902832 7.752256 4.739257 23 C 7.345175 5.140463 5.021257 14.397392 4.310279 24 C 2.448507 6.838676 8.751084 5.378752 5.505904 25 C 6.509602 1.320303 1.352112 12.077601 4.057656 26 C 3.734552 7.966554 9.785661 4.820137 6.773427 27 C 2.820569 6.749403 8.844480 4.820504 5.594700 28 C 4.865309 8.866008 10.773632 3.501919 7.877852 29 C 4.202024 7.785965 9.923270 3.501742 6.886284 30 C 5.056062 8.788647 10.840596 2.586256 7.930877 31 C 6.448528 9.942088 12.019643 1.159566 9.250663 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018086 2.715260 4.196049 9.464987 2.150613 34 H 3.977916 3.295398 3.911182 11.034229 2.194112 35 H 2.727932 5.317469 7.084606 9.207684 2.809729 36 H 4.013362 5.452002 6.765720 10.959808 2.750794 37 H 3.219162 6.383883 7.831072 10.051012 3.485419 38 H 3.790171 2.022801 4.123734 9.716926 1.926986 39 H 5.191712 3.547280 4.890954 11.394990 2.708223 40 H 7.568751 5.763572 5.187662 15.010985 4.704393 41 H 7.498581 5.172760 5.592549 13.845923 4.699424 42 H 6.386905 3.221634 2.148621 13.041216 3.915792 43 H 3.348711 7.281881 8.626985 7.722458 5.747011 44 H 7.239646 2.096558 2.144267 12.325472 4.891235 45 H 4.094917 8.304023 9.957251 5.620078 7.044829 46 H 2.438958 6.065946 8.218812 5.636973 4.839056 47 H 5.828520 9.780633 11.619436 3.483780 8.844225 48 H 4.828578 7.985675 10.188113 3.483552 7.229981 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400770 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850050 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901945 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919847 5.544363 6.993954 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148109 6.641932 8.275847 6.581941 4.716048 27 C 5.193732 5.855714 7.017947 5.293074 4.109124 28 C 7.334761 7.787341 9.377852 7.640411 5.960100 29 C 6.552104 7.126232 8.283888 6.557440 5.490831 30 C 7.512357 8.003354 9.385771 7.633689 6.287965 31 C 8.884059 9.332880 10.683606 8.931560 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015156 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329786 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334654 6.773585 8.533623 6.910605 4.843365 46 H 4.539868 5.300236 6.186438 4.506441 3.702116 47 H 8.272125 8.666223 10.353247 8.623475 6.853536 48 H 7.012096 7.590826 8.540838 6.864720 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410797 4.182206 6.836691 4.138304 4.804056 22 C 6.631746 7.218621 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525767 4.135541 7.347482 5.119590 4.766155 26 C 9.090106 9.062555 2.502867 10.451028 10.430056 27 C 8.091975 7.500407 2.474437 9.379318 8.864627 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407841 8.663111 3.750576 10.676631 10.014325 30 C 10.429528 9.877754 4.258802 11.740448 11.245532 31 C 11.772409 11.092394 5.685472 13.067279 12.447998 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631102 5.440120 5.704006 34 H 2.948164 4.200758 4.651268 4.234474 5.202710 35 H 4.557751 3.782407 4.045058 5.572972 4.940526 36 H 3.381216 2.936677 5.318398 4.156163 3.786678 37 H 4.560061 4.568750 4.300787 5.513566 5.517196 38 H 3.949286 2.842456 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353325 4.695456 7.065947 4.017548 5.210538 43 H 7.544094 8.250254 2.210294 8.889740 9.512438 44 H 5.393297 4.648492 8.085403 5.858485 5.160686 45 H 9.206255 9.448584 2.733140 10.574172 10.794231 46 H 7.338473 6.552889 2.660271 8.577180 7.901431 47 H 11.206776 11.074437 4.640910 12.568381 12.452183 48 H 9.750474 8.750911 4.615154 10.960835 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761447 8.801051 0.000000 24 C 7.896498 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202268 8.122701 0.000000 26 C 8.912051 3.017856 11.033333 1.399103 9.211212 27 C 8.141741 3.764941 9.692265 1.398723 8.032220 28 C 9.995419 4.397586 12.129768 2.417553 10.092149 29 C 9.312749 4.943826 10.918457 2.418304 9.024352 30 C 10.181272 5.202190 12.082164 2.792497 10.010657 31 C 11.436559 6.605410 13.347087 4.219186 11.123999 32 H 4.767349 4.221305 4.829481 5.677520 5.908322 33 H 3.238306 3.781001 6.088313 4.662169 3.880042 34 H 2.642331 4.406376 5.187465 5.937622 4.126722 35 H 6.316114 4.846486 5.701581 4.826163 6.494175 36 H 5.972461 5.788610 4.296660 6.344204 6.424804 37 H 6.863821 4.692737 5.909574 5.329494 7.510081 38 H 3.744417 5.590450 5.040291 5.599653 3.221453 39 H 4.668045 7.182965 3.362981 7.318973 4.213247 40 H 4.590022 8.502952 2.156413 9.959692 5.817717 41 H 5.635130 9.354001 2.137026 9.740808 5.273949 42 H 1.077115 6.822410 4.895927 8.238579 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441068 44 H 3.128030 8.504430 5.727310 8.732707 1.077061 45 H 9.000448 2.719286 11.276693 2.156617 9.517829 46 H 7.565545 4.027279 8.792238 2.139469 7.354085 47 H 10.826323 5.055451 13.115517 3.397027 10.980772 48 H 9.686623 5.882196 11.069701 3.398080 9.185887 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702903 5.016305 6.812736 6.247509 7.052016 34 H 6.926229 6.456374 8.163928 7.768377 8.540108 35 H 6.178328 4.575639 7.103823 5.757338 6.927435 36 H 7.654050 6.268887 8.694929 7.498406 8.630635 37 H 6.517161 5.458861 7.590530 6.699496 7.673560 38 H 6.893258 5.305091 7.759366 6.383467 7.540657 39 H 8.694853 6.926526 9.576438 7.997206 9.270028 40 H 11.122622 10.213092 12.353224 11.537700 12.547846 41 H 11.112819 9.388824 12.037331 10.458801 11.743693 42 H 9.189165 8.637822 10.351407 9.863910 10.662905 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824022 8.502787 10.603632 9.387257 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370288 3.318743 0.000000 34 H 9.910104 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970886 2.478177 4.894819 4.821650 1.768291 38 H 8.713526 4.021779 2.544967 3.482257 3.454438 39 H 10.416537 4.278550 4.487977 4.651809 3.448762 40 H 13.901115 4.516160 6.118425 4.701613 6.455991 41 H 12.881672 5.766111 6.551622 6.204152 5.486879 42 H 11.964168 4.685930 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596283 5.166266 5.904618 44 H 11.432560 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834511 5.858916 6.894077 6.664673 46 H 4.584586 5.546182 4.578719 5.999439 3.685735 47 H 2.667728 8.937563 7.673782 8.976759 8.131342 48 H 2.667347 8.015278 6.767114 8.330929 5.952948 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977629 6.181694 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233916 43 H 6.830299 5.665757 6.565538 8.234424 9.341184 44 H 7.102129 8.264604 3.738330 4.569028 6.585341 45 H 7.989598 6.769725 7.381935 9.192481 11.158722 46 H 5.410895 4.803077 4.450034 5.924891 9.460801 47 H 9.690196 8.521543 8.767030 10.624914 13.251734 48 H 7.718307 7.075660 6.509024 7.981464 11.877594 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468906 0.000000 44 H 5.468213 4.156292 9.291957 0.000000 45 H 11.550365 9.158291 2.244304 10.207747 0.000000 46 H 8.378526 8.120811 4.776523 7.797288 4.282076 47 H 13.082083 11.137486 4.688809 11.499838 2.448289 48 H 10.402328 10.322800 6.323704 9.440789 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010199382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612037946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003339 -0.000002003 2 9 0.000000408 -0.000003323 -0.000000872 3 9 0.000000133 0.000000013 -0.000000516 4 8 -0.000000220 0.000001324 0.000000644 5 7 -0.000000651 -0.000001645 0.000003058 6 7 0.000000270 0.000000082 -0.000001420 7 7 -0.000000633 -0.000000115 0.000003914 8 7 -0.000000963 -0.000002318 0.000005269 9 7 -0.000000396 0.000004813 0.000000367 10 6 0.000000022 -0.000000278 -0.000000009 11 6 0.000000427 -0.000000621 -0.000001858 12 6 -0.000000201 -0.000001848 0.000001299 13 6 0.000000021 -0.000000228 -0.000000088 14 6 0.000000610 0.000001028 -0.000003115 15 6 0.000000451 -0.000000970 -0.000001716 16 6 0.000000184 -0.000001753 -0.000000528 17 6 -0.000000114 0.000001409 0.000000150 18 6 0.000000312 -0.000000696 -0.000001379 19 6 0.000000355 -0.000001696 -0.000000658 20 6 -0.000000132 0.000001507 0.000000012 21 6 -0.000000687 -0.000002831 0.000003613 22 6 0.000000492 -0.000002414 -0.000001597 23 6 0.000000047 -0.000000066 -0.000000399 24 6 0.000000235 0.000000499 -0.000000986 25 6 -0.000001120 -0.000000629 0.000005129 26 6 0.000000212 -0.000000197 -0.000000996 27 6 -0.000000011 0.000002333 -0.000000628 28 6 0.000000095 0.000000913 -0.000000657 29 6 -0.000000193 0.000003440 -0.000000236 30 6 -0.000000130 0.000002749 -0.000000341 31 6 -0.000000300 0.000003890 0.000000095 32 1 0.000000639 -0.000001812 -0.000002389 33 1 -0.000000240 -0.000001626 0.000001648 34 1 0.000000045 -0.000003142 0.000000771 35 1 0.000000407 0.000002189 -0.000002571 36 1 0.000000604 0.000001338 -0.000003178 37 1 0.000000904 0.000000728 -0.000004416 38 1 -0.000000514 0.000001452 0.000001911 39 1 -0.000000272 0.000002611 0.000000461 40 1 0.000000409 -0.000002919 -0.000001026 41 1 -0.000000235 0.000002769 0.000000226 42 1 -0.000000339 -0.000004152 0.000003020 43 1 0.000000592 -0.000003402 -0.000001677 44 1 -0.000001369 0.000000450 0.000006189 45 1 0.000000404 -0.000001598 -0.000001356 46 1 -0.000000059 0.000002858 -0.000000539 47 1 0.000000144 0.000000368 -0.000000707 48 1 -0.000000341 0.000004855 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 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 0.000000188 RMS 0.000000031 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= 1.05D-11 DEPred=-9.60D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.68188540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 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D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.911523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564371 2.599745 2 9 0 -3.557551 -0.955314 1.729925 3 9 0 -6.923242 -0.957194 -1.512706 4 8 0 -0.782805 0.323106 -1.210241 5 7 0 -2.190556 1.985937 0.815608 6 7 0 1.565212 -1.041311 0.233665 7 7 0 -1.982728 2.729271 -0.292236 8 7 0 -3.806401 3.454600 0.811084 9 7 0 8.667105 0.760874 -1.745554 10 6 0 -1.503992 -0.181534 -0.113307 11 6 0 -0.863006 -1.542941 0.272742 12 6 0 -1.380974 0.814011 1.059731 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470668 -0.935653 15 6 0 0.493458 -1.360918 0.887019 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407210 -0.213258 -1.795954 18 6 0 2.658376 -0.932552 1.061916 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733946 -0.399372 -2.159470 21 6 0 -3.286363 2.421585 1.449618 22 6 0 2.399051 -1.179716 2.382772 23 6 0 -5.637134 -0.774504 -1.182901 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976788 3.597029 -0.247057 26 6 0 5.120956 -0.528530 1.253776 27 6 0 4.037088 -0.265666 -0.881601 28 6 0 6.333035 -0.185157 0.687669 29 6 0 5.244467 0.078327 -1.459410 30 6 0 6.401148 0.120761 -0.675783 31 6 0 7.651177 0.474066 -1.265737 32 1 0 -1.516318 -1.984649 1.025793 33 1 0 -0.338655 1.115817 1.145267 34 1 0 -1.705264 0.377014 1.998953 35 1 0 -0.101526 -2.047636 -1.677063 36 1 0 -1.756191 -2.607057 -1.386139 37 1 0 -0.393820 -3.444335 -0.632722 38 1 0 -1.026853 1.259214 -1.300682 39 1 0 -2.679465 0.074670 -2.539640 40 1 0 -5.971751 -1.258844 0.891601 41 1 0 -5.066910 -0.258236 -3.176690 42 1 0 -3.653790 1.967924 2.354806 43 1 0 3.073764 -1.158453 3.221041 44 1 0 -3.098803 4.356370 -1.001096 45 1 0 5.085984 -0.768469 2.306847 46 1 0 3.137377 -0.300073 -1.477292 47 1 0 7.227812 -0.154524 1.292077 48 1 0 5.298367 0.314777 -2.512195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673600 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858877 7 N 5.852258 4.488359 6.283968 2.841158 1.350206 8 N 7.008600 4.511489 5.880359 4.799390 2.183562 9 N 9.328481 12.824448 15.686456 9.475178 11.222707 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883948 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140882 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977127 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310580 5.664838 19 C 6.520935 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785894 3.399347 5.780865 4.212632 1.338862 22 C 1.710311 5.996471 10.105910 5.029158 5.791533 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666155 25 C 6.972015 4.996956 6.157703 4.057075 2.083995 26 C 4.692372 8.702031 12.365270 6.453763 7.744208 27 C 4.963143 8.060658 11.000243 4.866829 6.836212 28 C 6.063410 9.975125 13.459813 7.382111 8.796682 29 C 6.277319 9.418906 12.211810 6.037384 8.005889 30 C 6.748412 10.301507 13.394096 7.206647 8.917427 31 C 8.171194 11.689854 14.646610 8.435515 10.172387 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974418 6.910274 2.510474 5.181425 36 H 4.820699 3.960177 5.425540 3.092616 5.111942 37 H 3.909474 4.667603 7.042273 3.831247 5.900320 38 H 5.131432 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329451 3.892257 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648166 2.990829 5.848358 4.863902 2.123795 43 H 2.442501 6.799928 11.062956 6.058415 6.586832 44 H 7.925240 5.990234 6.566737 4.655621 3.121582 45 H 4.421344 8.664782 12.603417 6.928501 7.922032 46 H 4.892425 7.452358 10.082119 3.978379 6.234590 47 H 6.760321 10.823910 14.448648 8.405933 9.670277 48 H 7.097917 9.901313 12.328205 6.218988 8.363673 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589602 10.927290 13.014642 0.000000 10 C 3.206184 2.955333 4.401938 10.344253 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578354 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281027 4.147208 11.760415 1.526419 14 C 2.980717 5.377094 6.881296 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074054 4.245544 12.877117 2.557947 17 C 5.434151 3.598443 4.517652 12.113652 2.540580 18 C 1.375804 6.064860 7.816864 6.845027 4.389816 19 C 6.826868 4.960201 4.705570 14.159954 3.846170 20 C 6.768942 4.565542 4.953547 13.457551 3.829731 21 C 6.083418 2.197314 1.321092 12.484090 3.520769 22 C 2.309352 6.452584 7.902830 7.752256 4.739253 23 C 7.345177 5.140468 5.021242 14.397403 4.310279 24 C 2.448508 6.838689 8.751104 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077645 4.057654 26 C 3.734553 7.966540 9.785653 4.820137 6.773423 27 C 2.820570 6.749458 8.844540 4.820504 5.594722 28 C 4.865311 8.866003 10.773635 3.501919 7.877853 29 C 4.202025 7.786023 9.923335 3.501742 6.886307 30 C 5.056064 8.788675 10.840632 2.586256 7.930889 31 C 6.448530 9.942121 12.019686 1.159566 9.250677 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018101 2.715258 4.196051 9.465018 2.150614 34 H 3.977927 3.295398 3.911182 11.034253 2.194112 35 H 2.727927 5.317472 7.084601 9.207677 2.809729 36 H 4.013358 5.452003 6.765710 10.959801 2.750793 37 H 3.219154 6.383884 7.831066 10.050997 3.485419 38 H 3.790176 2.022802 4.123731 9.716948 1.926986 39 H 5.191717 3.547277 4.890937 11.395004 2.708223 40 H 7.568753 5.763579 5.187656 15.010995 4.704393 41 H 7.498584 5.172760 5.592528 13.845935 4.699424 42 H 6.386918 3.221634 2.148621 13.041257 3.915787 43 H 3.348711 7.281869 8.626981 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325518 4.891233 45 H 4.094919 8.303981 9.957215 5.620078 7.044815 46 H 2.438957 6.066034 8.218898 5.636973 4.839092 47 H 5.828522 9.780612 11.619423 3.483780 8.844220 48 H 4.828578 7.985759 10.188203 3.483552 7.230012 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400777 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376886 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544376 6.993959 5.289874 3.574060 25 C 5.581895 3.464030 3.998313 6.491620 6.157108 26 C 6.148110 6.641925 8.275844 6.581948 4.716049 27 C 5.193733 5.855755 7.017966 5.293056 4.109125 28 C 7.334763 7.787342 9.377853 7.640416 5.960101 29 C 6.552106 7.126273 8.283907 6.557424 5.490833 30 C 7.512359 8.003376 9.385781 7.633683 6.287966 31 C 8.884061 9.332905 10.683618 8.931553 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640804 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974765 42 H 4.944658 2.859096 3.758291 6.230446 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779937 7.212146 7.011184 45 H 6.334657 6.773558 8.533612 6.910622 4.843367 46 H 4.539869 5.300299 6.186466 4.506410 3.702117 47 H 8.272127 8.666213 10.353242 8.623485 6.853537 48 H 7.012097 7.590882 8.540865 6.864695 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410790 4.182192 6.836701 4.138296 4.804041 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083570 25 C 4.525768 4.135532 7.347488 5.119590 4.766146 26 C 9.090103 9.062553 2.502867 10.451026 10.430054 27 C 8.091991 7.500424 2.474437 9.379332 8.864641 28 C 10.282387 10.051942 3.768524 11.633245 11.429355 29 C 9.407858 8.663129 3.750576 10.676645 10.014341 30 C 10.429538 9.877764 4.258803 11.740456 11.245541 31 C 11.772420 11.092405 5.685472 13.067289 12.448009 32 H 2.762491 3.830869 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631110 5.440120 5.704005 34 H 2.948165 4.200756 4.651275 4.234473 5.202708 35 H 4.557749 3.782410 4.045056 5.572970 4.940527 36 H 3.381210 2.936679 5.318397 4.156158 3.786679 37 H 4.560056 4.568752 4.300785 5.513561 5.517197 38 H 3.949289 2.842457 4.895572 4.994732 4.151019 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353314 4.695441 7.065958 4.017534 5.210520 43 H 7.544092 8.250251 2.210294 8.889739 9.512436 44 H 5.393298 4.648484 8.085408 5.858486 5.160678 45 H 9.206246 9.448575 2.733141 10.574163 10.794223 46 H 7.338497 6.552916 2.660272 8.577201 7.901453 47 H 11.206772 11.074433 4.640910 12.568378 12.452180 48 H 9.750497 8.750937 4.615154 10.960856 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896518 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202263 8.122717 0.000000 26 C 8.912045 3.017854 11.033331 1.399103 9.211200 27 C 8.141796 3.764942 9.692278 1.398724 8.032279 28 C 9.995423 4.397585 12.129769 2.417553 10.092147 29 C 9.312807 4.943827 10.918471 2.418304 9.024417 30 C 10.181306 5.202190 12.082172 2.792497 10.010690 31 C 11.436597 6.605410 13.347096 4.219186 11.124039 32 H 4.767346 4.221306 4.829483 5.677520 5.908320 33 H 3.238308 3.780995 6.088313 4.662186 3.880042 34 H 2.642331 4.406374 5.187464 5.937635 4.126722 35 H 6.316111 4.846487 5.701580 4.826159 6.494173 36 H 5.972452 5.788612 4.296658 6.344201 6.424799 37 H 6.863816 4.692743 5.909572 5.329488 7.510078 38 H 3.744415 5.590441 5.040294 5.599660 3.221451 39 H 4.668031 7.182963 3.362981 7.318978 4.213235 40 H 4.590016 8.502951 2.156412 9.959696 5.817719 41 H 5.635114 9.354000 2.137026 9.740812 5.273938 42 H 1.077114 6.822412 4.895910 8.238599 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504423 5.727307 8.732722 1.077061 45 H 9.000416 2.719283 11.276685 2.156618 9.517788 46 H 7.565624 4.027282 8.792258 2.139469 7.354175 47 H 10.826312 5.055449 13.115514 3.397027 10.980753 48 H 9.686702 5.882198 11.069721 3.398080 9.185980 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702895 5.016355 6.812736 6.247558 7.052043 34 H 6.926224 6.456411 8.163930 7.768414 8.540128 35 H 6.178335 4.575620 7.103827 5.757321 6.927429 36 H 7.654057 6.268872 8.694933 7.498392 8.630630 37 H 6.517173 5.458829 7.590536 6.699466 7.673548 38 H 6.893246 5.305129 7.759362 6.383506 7.540675 39 H 8.694851 6.926544 9.576439 7.997226 9.270039 40 H 11.122620 10.213105 12.353224 11.537714 12.547854 41 H 11.112817 9.388837 12.037331 10.458816 11.743701 42 H 9.189163 8.637874 10.351414 9.863965 10.662938 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824008 8.502848 10.603629 9.387324 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318742 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899817 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713546 4.021779 2.544965 3.482256 3.454439 39 H 10.416550 4.278554 4.487975 4.651807 3.448767 40 H 13.901124 4.516158 6.118425 4.701614 6.455987 41 H 12.881682 5.766114 6.551620 6.204150 5.486882 42 H 11.964205 4.685925 3.630315 2.540547 6.708150 43 H 6.614303 5.154664 4.596275 5.166262 5.904620 44 H 11.432601 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834514 5.858883 6.894054 6.664689 46 H 4.584586 5.546180 4.578795 5.999492 3.685700 47 H 2.667728 8.937565 7.673770 8.976751 8.131351 48 H 2.667348 8.015276 6.767180 8.330977 5.952923 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061807 4.609112 2.381027 0.000000 40 H 4.977622 6.181687 5.966468 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206932 6.988940 4.556935 5.337539 4.233905 43 H 6.830302 5.665764 6.565527 8.234421 9.341183 44 H 7.102124 8.264601 3.738329 4.569017 6.585344 45 H 7.989613 6.769755 7.381906 9.192471 11.158714 46 H 5.410869 4.803024 4.450099 5.924920 9.460821 47 H 9.690205 8.521560 8.767015 10.624911 13.251731 48 H 7.718284 7.075615 6.509081 7.981492 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392878 7.468907 0.000000 44 H 5.468202 4.156292 9.291947 0.000000 45 H 11.550358 9.158264 2.244297 10.207702 0.000000 46 H 8.378546 8.120883 4.776526 7.797382 4.282076 47 H 13.082080 11.137479 4.688805 11.499816 2.448288 48 H 10.402349 10.322873 6.323707 9.440887 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006583481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608421967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2848 1259. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000003158 -0.000002033 2 9 0.000000399 -0.000003353 -0.000000770 3 9 0.000000096 0.000000010 -0.000000534 4 8 -0.000000239 0.000001436 0.000000622 5 7 -0.000000410 -0.000001805 0.000002876 6 7 0.000000310 0.000000188 -0.000001367 7 7 -0.000001011 -0.000000227 0.000004002 8 7 -0.000000902 -0.000002007 0.000004921 9 7 -0.000000412 0.000004827 0.000000376 10 6 0.000000004 -0.000000301 0.000000058 11 6 0.000000456 -0.000000616 -0.000001833 12 6 -0.000000135 -0.000001787 0.000001377 13 6 0.000000066 -0.000000200 -0.000000169 14 6 0.000000592 0.000001007 -0.000003067 15 6 0.000000438 -0.000001128 -0.000001743 16 6 0.000000283 -0.000001706 -0.000000575 17 6 -0.000000141 0.000001396 0.000000154 18 6 0.000000361 -0.000000605 -0.000001315 19 6 0.000000170 -0.000001709 -0.000000726 20 6 -0.000000082 0.000001501 0.000000035 21 6 -0.000000536 -0.000002956 0.000003667 22 6 0.000000563 -0.000002572 -0.000001714 23 6 0.000000134 -0.000000048 -0.000000394 24 6 0.000000125 0.000000492 -0.000000981 25 6 -0.000001105 -0.000000510 0.000005209 26 6 0.000000260 -0.000000200 -0.000001065 27 6 -0.000000051 0.000002333 -0.000000536 28 6 0.000000079 0.000000898 -0.000000705 29 6 -0.000000168 0.000003463 -0.000000230 30 6 -0.000000114 0.000002733 -0.000000215 31 6 -0.000000256 0.000003886 0.000000064 32 1 0.000000633 -0.000001809 -0.000002366 33 1 -0.000000255 -0.000001634 0.000001649 34 1 0.000000037 -0.000003179 0.000000801 35 1 0.000000420 0.000002208 -0.000002603 36 1 0.000000597 0.000001329 -0.000003192 37 1 0.000000914 0.000000718 -0.000004427 38 1 -0.000000500 0.000001410 0.000001888 39 1 -0.000000281 0.000002597 0.000000479 40 1 0.000000421 -0.000002916 -0.000000999 41 1 -0.000000239 0.000002758 0.000000253 42 1 -0.000000433 -0.000004243 0.000003140 43 1 0.000000596 -0.000003420 -0.000001695 44 1 -0.000001377 0.000000417 0.000006237 45 1 0.000000395 -0.000001626 -0.000001336 46 1 -0.000000088 0.000002877 -0.000000557 47 1 0.000000119 0.000000349 -0.000000733 48 1 -0.000000346 0.000004884 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 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 0.000000179 RMS 0.000000030 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -5.18D-11 DEPred=-8.91D-12 R= 5.82D+00 Trust test= 5.82D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.70178168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 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0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 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 0.000030 0.000004 NO Predicted change in Energy=-9.066454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564384 2.599750 2 9 0 -3.557551 -0.955295 1.729930 3 9 0 -6.923244 -0.957192 -1.512700 4 8 0 -0.782803 0.323089 -1.210248 5 7 0 -2.190545 1.985938 0.815591 6 7 0 1.565208 -1.041313 0.233671 7 7 0 -1.982719 2.729262 -0.292260 8 7 0 -3.806377 3.454616 0.811068 9 7 0 8.667089 0.760911 -1.745551 10 6 0 -1.503990 -0.181542 -0.113310 11 6 0 -0.863009 -1.542947 0.272748 12 6 0 -1.380967 0.814011 1.059721 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774517 -2.470683 -0.935640 15 6 0 0.493456 -1.360925 0.887025 16 6 0 -3.929610 -0.773152 0.442980 17 6 0 -3.407208 -0.213274 -1.795955 18 6 0 2.658374 -0.932558 1.061921 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733946 -0.399387 -2.159470 21 6 0 -3.286343 2.421601 1.449606 22 6 0 2.399051 -1.179730 2.382776 23 6 0 -5.637135 -0.774505 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976771 3.597029 -0.247081 26 6 0 5.120961 -0.528577 1.253768 27 6 0 4.037070 -0.265611 -0.881585 28 6 0 6.333037 -0.185194 0.687661 29 6 0 5.244447 0.078392 -1.459394 30 6 0 6.401137 0.120779 -0.675779 31 6 0 7.651163 0.474095 -1.265733 32 1 0 -1.516322 -1.984648 1.025803 33 1 0 -0.338647 1.115813 1.145254 34 1 0 -1.705258 0.377022 1.998947 35 1 0 -0.101531 -2.047657 -1.677053 36 1 0 -1.756197 -2.607073 -1.386125 37 1 0 -0.393826 -3.444349 -0.632702 38 1 0 -1.026850 1.259196 -1.300696 39 1 0 -2.679463 0.074643 -2.539645 40 1 0 -5.971754 -1.258822 0.891611 41 1 0 -5.066909 -0.258260 -3.176691 42 1 0 -3.653768 1.967950 2.354800 43 1 0 3.073765 -1.158469 3.221044 44 1 0 -3.098785 4.356364 -1.001125 45 1 0 5.085999 -0.768562 2.306829 46 1 0 3.137352 -0.299982 -1.477267 47 1 0 7.227822 -0.154598 1.292059 48 1 0 5.298337 0.314885 -2.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666644 3.075654 4.858865 7 N 5.852271 4.488353 6.283964 2.841157 1.350206 8 N 7.008611 4.511489 5.880375 4.799394 2.183562 9 N 9.328481 12.824436 15.686446 9.475162 11.222672 10 C 3.786652 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310579 5.664831 19 C 6.520937 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785903 3.399347 5.780878 4.212635 1.338861 22 C 1.710311 5.996473 10.105911 5.029163 5.791539 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066794 5.110363 6.666139 25 C 6.972028 4.996952 6.157708 4.057077 2.083995 26 C 4.692373 8.702034 12.365271 6.453769 7.744218 27 C 4.963141 8.060642 11.000231 4.866802 6.836160 28 C 6.063411 9.975125 13.459813 7.382112 8.796683 29 C 6.277318 9.418889 12.211797 6.037357 8.005835 30 C 6.748412 10.301497 13.394088 7.206634 8.917399 31 C 8.171193 11.689843 14.646601 8.435500 10.172355 32 H 2.788438 2.392066 6.060896 3.296001 4.032905 33 H 3.236832 3.872038 7.397229 2.524694 2.072516 34 H 3.184701 2.297483 6.429554 3.339576 2.055346 35 H 4.386817 4.974422 6.910275 2.510473 5.181424 36 H 4.820694 3.960183 5.425542 3.092617 5.111944 37 H 3.909464 4.667610 7.042275 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938968 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648173 2.990833 5.848375 4.863906 2.123796 43 H 2.442502 6.799930 11.062958 6.058422 6.586840 44 H 7.925253 5.990230 6.566740 4.655622 3.121583 45 H 4.421345 8.664793 12.603424 6.928518 7.922068 46 H 4.892422 7.452334 10.082101 3.978332 6.234510 47 H 6.760323 10.823914 14.448651 8.405940 9.670293 48 H 7.097916 9.901289 12.328186 6.218949 8.363598 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589601 10.927254 13.014595 0.000000 10 C 3.206179 2.955331 4.401943 10.344239 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578342 2.420361 3.594056 10.432440 1.543457 13 C 4.636144 3.281024 4.147218 11.760402 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074048 4.245550 12.877105 2.557947 17 C 5.434147 3.598442 4.517668 12.113639 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960195 4.705579 14.159943 3.846170 20 C 6.768939 4.565540 4.953565 13.457539 3.829731 21 C 6.083406 2.197314 1.321093 12.484048 3.520773 22 C 2.309352 6.452593 7.902833 7.752256 4.739257 23 C 7.345175 5.140463 5.021258 14.397392 4.310279 24 C 2.448507 6.838675 8.751085 5.378752 5.505904 25 C 6.509602 1.320303 1.352112 12.077601 4.057656 26 C 3.734552 7.966555 9.785661 4.820137 6.773427 27 C 2.820569 6.749403 8.844480 4.820504 5.594700 28 C 4.865309 8.866008 10.773632 3.501919 7.877852 29 C 4.202024 7.785964 9.923270 3.501742 6.886284 30 C 5.056062 8.788647 10.840596 2.586256 7.930877 31 C 6.448528 9.942088 12.019643 1.159566 9.250663 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018086 2.715260 4.196049 9.464988 2.150613 34 H 3.977917 3.295398 3.911182 11.034229 2.194112 35 H 2.727932 5.317469 7.084606 9.207684 2.809729 36 H 4.013362 5.452002 6.765720 10.959808 2.750794 37 H 3.219162 6.383883 7.831072 10.051012 3.485419 38 H 3.790171 2.022801 4.123734 9.716926 1.926986 39 H 5.191712 3.547280 4.890954 11.394990 2.708223 40 H 7.568751 5.763572 5.187662 15.010985 4.704393 41 H 7.498581 5.172761 5.592549 13.845923 4.699424 42 H 6.386906 3.221634 2.148621 13.041217 3.915792 43 H 3.348711 7.281881 8.626985 7.722458 5.747011 44 H 7.239646 2.096558 2.144267 12.325472 4.891235 45 H 4.094917 8.304024 9.957252 5.620078 7.044829 46 H 2.438958 6.065945 8.218811 5.636973 4.839056 47 H 5.828520 9.780634 11.619437 3.483780 8.844226 48 H 4.828578 7.985674 10.188112 3.483552 7.229981 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919847 5.544363 6.993954 5.289877 3.574059 25 C 5.581896 3.464031 3.998316 6.491622 6.157108 26 C 6.148109 6.641932 8.275847 6.581941 4.716048 27 C 5.193732 5.855714 7.017947 5.293074 4.109124 28 C 7.334761 7.787342 9.377852 7.640411 5.960100 29 C 6.552104 7.126232 8.283888 6.557440 5.490831 30 C 7.512357 8.003354 9.385770 7.633689 6.287965 31 C 8.884059 9.332880 10.683606 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011184 45 H 6.334654 6.773586 8.533623 6.910605 4.843365 46 H 4.539868 5.300235 6.186437 4.506441 3.702116 47 H 8.272125 8.666224 10.353247 8.623475 6.853536 48 H 7.012096 7.590826 8.540838 6.864720 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410797 4.182206 6.836691 4.138304 4.804056 22 C 6.631746 7.218621 1.368577 7.985709 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525767 4.135541 7.347482 5.119590 4.766154 26 C 9.090106 9.062555 2.502867 10.451028 10.430056 27 C 8.091975 7.500406 2.474437 9.379318 8.864627 28 C 10.282387 10.051941 3.768524 11.633244 11.429354 29 C 9.407841 8.663110 3.750576 10.676631 10.014325 30 C 10.429528 9.877754 4.258802 11.740448 11.245531 31 C 11.772409 11.092393 5.685472 13.067279 12.447998 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631102 5.440120 5.704006 34 H 2.948164 4.200758 4.651268 4.234474 5.202710 35 H 4.557751 3.782407 4.045058 5.572972 4.940526 36 H 3.381215 2.936677 5.318398 4.156163 3.786678 37 H 4.560060 4.568750 4.300787 5.513565 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353325 4.695456 7.065947 4.017548 5.210538 43 H 7.544094 8.250254 2.210294 8.889741 9.512438 44 H 5.393297 4.648492 8.085403 5.858485 5.160686 45 H 9.206256 9.448585 2.733140 10.574172 10.794231 46 H 7.338473 6.552889 2.660271 8.577180 7.901431 47 H 11.206776 11.074437 4.640910 12.568382 12.452183 48 H 9.750474 8.750911 4.615154 10.960835 10.063860 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761447 8.801052 0.000000 24 C 7.896499 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202267 8.122701 0.000000 26 C 8.912052 3.017856 11.033333 1.399103 9.211213 27 C 8.141741 3.764941 9.692265 1.398723 8.032220 28 C 9.995420 4.397586 12.129768 2.417553 10.092149 29 C 9.312749 4.943826 10.918457 2.418304 9.024352 30 C 10.181273 5.202190 12.082164 2.792497 10.010657 31 C 11.436560 6.605410 13.347086 4.219186 11.123999 32 H 4.767349 4.221305 4.829482 5.677520 5.908321 33 H 3.238306 3.781001 6.088313 4.662170 3.880042 34 H 2.642331 4.406376 5.187465 5.937623 4.126722 35 H 6.316114 4.846486 5.701580 4.826163 6.494175 36 H 5.972460 5.788610 4.296660 6.344204 6.424804 37 H 6.863821 4.692736 5.909574 5.329494 7.510081 38 H 3.744417 5.590450 5.040291 5.599653 3.221453 39 H 4.668045 7.182965 3.362981 7.318973 4.213246 40 H 4.590022 8.502953 2.156413 9.959692 5.817716 41 H 5.635130 9.354001 2.137026 9.740808 5.273949 42 H 1.077115 6.822411 4.895927 8.238579 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504430 5.727309 8.732707 1.077061 45 H 9.000449 2.719286 11.276693 2.156617 9.517831 46 H 7.565544 4.027279 8.792237 2.139469 7.354084 47 H 10.826324 5.055451 13.115517 3.397027 10.980773 48 H 9.686623 5.882196 11.069701 3.398080 9.185886 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702904 5.016305 6.812736 6.247509 7.052017 34 H 6.926230 6.456374 8.163929 7.768378 8.540109 35 H 6.178328 4.575639 7.103823 5.757338 6.927435 36 H 7.654050 6.268887 8.694928 7.498406 8.630635 37 H 6.517160 5.458861 7.590529 6.699496 7.673560 38 H 6.893258 5.305090 7.759367 6.383467 7.540657 39 H 8.694853 6.926525 9.576438 7.997206 9.270028 40 H 11.122623 10.213092 12.353224 11.537700 12.547846 41 H 11.112819 9.388823 12.037330 10.458800 11.743692 42 H 9.189166 8.637822 10.351408 9.863910 10.662906 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824023 8.502787 10.603633 9.387256 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370288 3.318742 0.000000 34 H 9.910104 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970885 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544967 3.482257 3.454438 39 H 10.416537 4.278550 4.487977 4.651809 3.448762 40 H 13.901115 4.516160 6.118425 4.701613 6.455991 41 H 12.881671 5.766111 6.551622 6.204152 5.486879 42 H 11.964168 4.685930 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596283 5.166266 5.904618 44 H 11.432560 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834511 5.858917 6.894078 6.664673 46 H 4.584586 5.546182 4.578718 5.999438 3.685735 47 H 2.667728 8.937563 7.673783 8.976760 8.131341 48 H 2.667347 8.015278 6.767114 8.330929 5.952948 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609107 2.381027 0.000000 40 H 4.977628 6.181694 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233916 43 H 6.830299 5.665757 6.565538 8.234424 9.341185 44 H 7.102129 8.264603 3.738330 4.569028 6.585341 45 H 7.989597 6.769724 7.381935 9.192481 11.158722 46 H 5.410895 4.803077 4.450033 5.924890 9.460801 47 H 9.690196 8.521543 8.767030 10.624914 13.251735 48 H 7.718307 7.075660 6.509023 7.981464 11.877593 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468906 0.000000 44 H 5.468213 4.156292 9.291957 0.000000 45 H 11.550365 9.158292 2.244304 10.207748 0.000000 46 H 8.378525 8.120810 4.776522 7.797287 4.282076 47 H 13.082083 11.137487 4.688809 11.499839 2.448289 48 H 10.402327 10.322800 6.323704 9.440788 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010222178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612060741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000701 -0.000003373 -0.000002006 2 9 0.000000402 -0.000003322 -0.000000882 3 9 0.000000129 0.000000012 -0.000000517 4 8 -0.000000220 0.000001322 0.000000641 5 7 -0.000000637 -0.000001643 0.000003086 6 7 0.000000282 0.000000075 -0.000001425 7 7 -0.000000720 -0.000000195 0.000003848 8 7 -0.000001056 -0.000002427 0.000005169 9 7 -0.000000394 0.000004814 0.000000365 10 6 0.000000027 -0.000000278 -0.000000014 11 6 0.000000425 -0.000000617 -0.000001859 12 6 -0.000000205 -0.000001844 0.000001302 13 6 0.000000016 -0.000000227 -0.000000088 14 6 0.000000613 0.000001024 -0.000003114 15 6 0.000000450 -0.000000947 -0.000001703 16 6 0.000000186 -0.000001757 -0.000000511 17 6 -0.000000112 0.000001410 0.000000148 18 6 0.000000309 -0.000000715 -0.000001388 19 6 0.000000362 -0.000001696 -0.000000649 20 6 -0.000000128 0.000001509 0.000000007 21 6 -0.000000629 -0.000002791 0.000003663 22 6 0.000000483 -0.000002387 -0.000001592 23 6 0.000000043 -0.000000066 -0.000000405 24 6 0.000000236 0.000000497 -0.000000989 25 6 -0.000001009 -0.000000477 0.000005225 26 6 0.000000213 -0.000000198 -0.000000994 27 6 -0.000000007 0.000002336 -0.000000634 28 6 0.000000094 0.000000912 -0.000000655 29 6 -0.000000196 0.000003439 -0.000000232 30 6 -0.000000133 0.000002751 -0.000000348 31 6 -0.000000303 0.000003888 0.000000100 32 1 0.000000640 -0.000001812 -0.000002389 33 1 -0.000000241 -0.000001623 0.000001646 34 1 0.000000048 -0.000003144 0.000000771 35 1 0.000000407 0.000002190 -0.000002571 36 1 0.000000604 0.000001338 -0.000003177 37 1 0.000000904 0.000000729 -0.000004416 38 1 -0.000000516 0.000001449 0.000001916 39 1 -0.000000271 0.000002610 0.000000461 40 1 0.000000408 -0.000002919 -0.000001026 41 1 -0.000000236 0.000002769 0.000000226 42 1 -0.000000336 -0.000004150 0.000003018 43 1 0.000000592 -0.000003397 -0.000001676 44 1 -0.000001374 0.000000447 0.000006183 45 1 0.000000404 -0.000001597 -0.000001357 46 1 -0.000000058 0.000002858 -0.000000538 47 1 0.000000145 0.000000368 -0.000000706 48 1 -0.000000341 0.000004855 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 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 0.000000032 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= 3.96D-11 DEPred=-9.07D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.94643865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.284353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564371 2.599745 2 9 0 -3.557550 -0.955314 1.729925 3 9 0 -6.923243 -0.957193 -1.512706 4 8 0 -0.782805 0.323106 -1.210242 5 7 0 -2.190556 1.985937 0.815608 6 7 0 1.565212 -1.041312 0.233665 7 7 0 -1.982728 2.729271 -0.292236 8 7 0 -3.806401 3.454599 0.811083 9 7 0 8.667105 0.760875 -1.745554 10 6 0 -1.503992 -0.181534 -0.113307 11 6 0 -0.863006 -1.542941 0.272742 12 6 0 -1.380974 0.814010 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470668 -0.935653 15 6 0 0.493458 -1.360919 0.887019 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407210 -0.213258 -1.795954 18 6 0 2.658376 -0.932552 1.061916 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733947 -0.399372 -2.159470 21 6 0 -3.286363 2.421585 1.449618 22 6 0 2.399051 -1.179716 2.382772 23 6 0 -5.637134 -0.774504 -1.182901 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976787 3.597029 -0.247057 26 6 0 5.120956 -0.528530 1.253776 27 6 0 4.037088 -0.265666 -0.881601 28 6 0 6.333035 -0.185157 0.687669 29 6 0 5.244467 0.078328 -1.459409 30 6 0 6.401148 0.120761 -0.675783 31 6 0 7.651177 0.474066 -1.265737 32 1 0 -1.516318 -1.984649 1.025793 33 1 0 -0.338655 1.115817 1.145267 34 1 0 -1.705264 0.377014 1.998953 35 1 0 -0.101526 -2.047636 -1.677063 36 1 0 -1.756191 -2.607057 -1.386139 37 1 0 -0.393820 -3.444336 -0.632722 38 1 0 -1.026853 1.259213 -1.300682 39 1 0 -2.679466 0.074670 -2.539640 40 1 0 -5.971751 -1.258843 0.891602 41 1 0 -5.066910 -0.258236 -3.176690 42 1 0 -3.653789 1.967924 2.354806 43 1 0 3.073763 -1.158453 3.221041 44 1 0 -3.098802 4.356370 -1.001096 45 1 0 5.085984 -0.768469 2.306847 46 1 0 3.137377 -0.300072 -1.477292 47 1 0 7.227812 -0.154524 1.292077 48 1 0 5.298367 0.314777 -2.512195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724080 4.673600 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039982 2.975036 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858877 7 N 5.852258 4.488359 6.283968 2.841159 1.350206 8 N 7.008600 4.511489 5.880358 4.799390 2.183562 9 N 9.328481 12.824448 15.686456 9.475178 11.222706 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883948 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358497 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310580 5.664838 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785894 3.399347 5.780865 4.212632 1.338862 22 C 1.710311 5.996471 10.105910 5.029158 5.791533 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666154 25 C 6.972016 4.996956 6.157704 4.057075 2.083995 26 C 4.692372 8.702030 12.365270 6.453763 7.744207 27 C 4.963143 8.060658 11.000243 4.866829 6.836211 28 C 6.063410 9.975124 13.459813 7.382111 8.796682 29 C 6.277319 9.418906 12.211810 6.037384 8.005888 30 C 6.748412 10.301506 13.394096 7.206647 8.917427 31 C 8.171194 11.689853 14.646610 8.435515 10.172386 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974419 6.910274 2.510474 5.181425 36 H 4.820699 3.960177 5.425540 3.092616 5.111942 37 H 3.909474 4.667603 7.042273 3.831247 5.900320 38 H 5.131433 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329451 3.892257 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648166 2.990829 5.848358 4.863902 2.123795 43 H 2.442501 6.799927 11.062956 6.058416 6.586832 44 H 7.925241 5.990234 6.566737 4.655621 3.121582 45 H 4.421344 8.664781 12.603417 6.928501 7.922031 46 H 4.892426 7.452358 10.082120 3.978378 6.234589 47 H 6.760321 10.823909 14.448648 8.405933 9.670277 48 H 7.097917 9.901312 12.328205 6.218987 8.363672 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589602 10.927290 13.014642 0.000000 10 C 3.206184 2.955333 4.401938 10.344253 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578354 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281027 4.147208 11.760415 1.526419 14 C 2.980717 5.377094 6.881296 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074053 4.245543 12.877117 2.557947 17 C 5.434152 3.598443 4.517651 12.113652 2.540580 18 C 1.375804 6.064860 7.816864 6.845027 4.389816 19 C 6.826868 4.960201 4.705569 14.159954 3.846170 20 C 6.768942 4.565542 4.953546 13.457551 3.829731 21 C 6.083418 2.197314 1.321092 12.484089 3.520769 22 C 2.309352 6.452584 7.902830 7.752256 4.739253 23 C 7.345177 5.140467 5.021242 14.397403 4.310279 24 C 2.448508 6.838689 8.751104 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077644 4.057654 26 C 3.734553 7.966540 9.785653 4.820137 6.773423 27 C 2.820570 6.749458 8.844539 4.820504 5.594722 28 C 4.865311 8.866003 10.773635 3.501919 7.877852 29 C 4.202025 7.786023 9.923334 3.501742 6.886307 30 C 5.056064 8.788675 10.840632 2.586256 7.930888 31 C 6.448530 9.942121 12.019686 1.159566 9.250676 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018101 2.715258 4.196051 9.465017 2.150614 34 H 3.977927 3.295398 3.911182 11.034252 2.194112 35 H 2.727927 5.317472 7.084601 9.207677 2.809729 36 H 4.013358 5.452003 6.765709 10.959802 2.750793 37 H 3.219155 6.383885 7.831066 10.050997 3.485419 38 H 3.790176 2.022802 4.123731 9.716948 1.926986 39 H 5.191717 3.547277 4.890936 11.395004 2.708223 40 H 7.568753 5.763579 5.187655 15.010995 4.704393 41 H 7.498585 5.172760 5.592527 13.845935 4.699424 42 H 6.386917 3.221634 2.148621 13.041256 3.915787 43 H 3.348711 7.281869 8.626981 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325517 4.891234 45 H 4.094919 8.303982 9.957215 5.620078 7.044815 46 H 2.438957 6.066033 8.218898 5.636973 4.839092 47 H 5.828522 9.780612 11.619422 3.483780 8.844220 48 H 4.828578 7.985759 10.188202 3.483552 7.230012 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400777 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376886 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544376 6.993959 5.289874 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148110 6.641925 8.275844 6.581948 4.716049 27 C 5.193733 5.855755 7.017966 5.293056 4.109125 28 C 7.334763 7.787342 9.377853 7.640416 5.960101 29 C 6.552106 7.126273 8.283907 6.557424 5.490833 30 C 7.512359 8.003375 9.385781 7.633683 6.287966 31 C 8.884061 9.332904 10.683617 8.931553 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161256 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974765 42 H 4.944657 2.859096 3.758291 6.230446 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334657 6.773558 8.533612 6.910622 4.843367 46 H 4.539869 5.300298 6.186466 4.506410 3.702117 47 H 8.272127 8.666212 10.353242 8.623485 6.853537 48 H 7.012097 7.590881 8.540865 6.864696 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410790 4.182192 6.836700 4.138296 4.804041 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525768 4.135533 7.347488 5.119590 4.766146 26 C 9.090103 9.062553 2.502867 10.451026 10.430054 27 C 8.091991 7.500424 2.474437 9.379332 8.864642 28 C 10.282387 10.051942 3.768524 11.633244 11.429355 29 C 9.407857 8.663129 3.750576 10.676645 10.014341 30 C 10.429537 9.877764 4.258803 11.740456 11.245541 31 C 11.772420 11.092405 5.685472 13.067288 12.448009 32 H 2.762490 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631110 5.440121 5.704005 34 H 2.948165 4.200757 4.651275 4.234474 5.202708 35 H 4.557749 3.782410 4.045056 5.572970 4.940527 36 H 3.381211 2.936679 5.318397 4.156158 3.786679 37 H 4.560056 4.568752 4.300785 5.513561 5.517197 38 H 3.949289 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353314 4.695441 7.065958 4.017534 5.210520 43 H 7.544092 8.250251 2.210294 8.889738 9.512436 44 H 5.393298 4.648485 8.085408 5.858486 5.160679 45 H 9.206245 9.448575 2.733141 10.574163 10.794223 46 H 7.338497 6.552916 2.660272 8.577201 7.901453 47 H 11.206771 11.074433 4.640910 12.568378 12.452180 48 H 9.750497 8.750937 4.615154 10.960856 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896517 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202264 8.122717 0.000000 26 C 8.912045 3.017854 11.033331 1.399103 9.211199 27 C 8.141795 3.764942 9.692278 1.398724 8.032279 28 C 9.995423 4.397585 12.129769 2.417553 10.092147 29 C 9.312806 4.943827 10.918472 2.418304 9.024416 30 C 10.181305 5.202190 12.082172 2.792497 10.010690 31 C 11.436597 6.605410 13.347096 4.219186 11.124038 32 H 4.767346 4.221306 4.829483 5.677520 5.908320 33 H 3.238308 3.780995 6.088313 4.662185 3.880042 34 H 2.642331 4.406373 5.187464 5.937635 4.126722 35 H 6.316111 4.846487 5.701580 4.826159 6.494174 36 H 5.972452 5.788613 4.296658 6.344201 6.424799 37 H 6.863816 4.692743 5.909572 5.329488 7.510078 38 H 3.744415 5.590441 5.040294 5.599660 3.221452 39 H 4.668031 7.182963 3.362981 7.318978 4.213236 40 H 4.590016 8.502951 2.156412 9.959695 5.817719 41 H 5.635114 9.354000 2.137026 9.740812 5.273939 42 H 1.077114 6.822411 4.895910 8.238598 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504422 5.727307 8.732722 1.077061 45 H 9.000415 2.719283 11.276685 2.156618 9.517788 46 H 7.565623 4.027282 8.792258 2.139469 7.354175 47 H 10.826312 5.055449 13.115514 3.397027 10.980753 48 H 9.686701 5.882198 11.069722 3.398080 9.185979 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702894 5.016355 6.812736 6.247558 7.052042 34 H 6.926224 6.456410 8.163929 7.768413 8.540128 35 H 6.178335 4.575621 7.103827 5.757321 6.927429 36 H 7.654057 6.268872 8.694933 7.498392 8.630630 37 H 6.517173 5.458830 7.590537 6.699466 7.673549 38 H 6.893246 5.305128 7.759362 6.383506 7.540674 39 H 8.694851 6.926544 9.576440 7.997226 9.270039 40 H 11.122620 10.213105 12.353224 11.537714 12.547854 41 H 11.112817 9.388837 12.037332 10.458816 11.743701 42 H 9.189162 8.637873 10.351413 9.863964 10.662937 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824008 8.502848 10.603629 9.387324 10.406501 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318743 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899817 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713546 4.021779 2.544965 3.482256 3.454439 39 H 10.416550 4.278554 4.487975 4.651807 3.448767 40 H 13.901124 4.516158 6.118426 4.701614 6.455988 41 H 12.881682 5.766114 6.551620 6.204150 5.486882 42 H 11.964204 4.685925 3.630315 2.540547 6.708149 43 H 6.614303 5.154664 4.596274 5.166261 5.904620 44 H 11.432601 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834514 5.858883 6.894054 6.664689 46 H 4.584586 5.546180 4.578795 5.999491 3.685700 47 H 2.667728 8.937565 7.673770 8.976750 8.131351 48 H 2.667348 8.015276 6.767179 8.330977 5.952923 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977623 6.181687 5.966467 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206932 6.988940 4.556935 5.337539 4.233904 43 H 6.830302 5.665764 6.565527 8.234421 9.341183 44 H 7.102125 8.264601 3.738329 4.569017 6.585344 45 H 7.989613 6.769755 7.381907 9.192471 11.158714 46 H 5.410869 4.803024 4.450099 5.924920 9.460821 47 H 9.690205 8.521560 8.767015 10.624911 13.251731 48 H 7.718284 7.075616 6.509081 7.981492 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392878 7.468906 0.000000 44 H 5.468203 4.156292 9.291947 0.000000 45 H 11.550358 9.158263 2.244297 10.207702 0.000000 46 H 8.378546 8.120882 4.776526 7.797381 4.282076 47 H 13.082080 11.137478 4.688805 11.499816 2.448288 48 H 10.402350 10.322872 6.323707 9.440887 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006647283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608485769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2776 2557. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000003109 -0.000002030 2 9 0.000000406 -0.000003353 -0.000000762 3 9 0.000000099 0.000000010 -0.000000534 4 8 -0.000000238 0.000001441 0.000000624 5 7 -0.000000432 -0.000001810 0.000002842 6 7 0.000000300 0.000000199 -0.000001362 7 7 -0.000000897 -0.000000124 0.000004091 8 7 -0.000000778 -0.000001861 0.000005053 9 7 -0.000000414 0.000004825 0.000000379 10 6 -0.000000002 -0.000000300 0.000000065 11 6 0.000000460 -0.000000623 -0.000001835 12 6 -0.000000128 -0.000001790 0.000001375 13 6 0.000000069 -0.000000201 -0.000000167 14 6 0.000000586 0.000001011 -0.000003067 15 6 0.000000437 -0.000001162 -0.000001755 16 6 0.000000282 -0.000001702 -0.000000591 17 6 -0.000000141 0.000001395 0.000000157 18 6 0.000000364 -0.000000576 -0.000001302 19 6 0.000000164 -0.000001709 -0.000000734 20 6 -0.000000085 0.000001500 0.000000038 21 6 -0.000000608 -0.000003012 0.000003600 22 6 0.000000575 -0.000002612 -0.000001720 23 6 0.000000137 -0.000000049 -0.000000385 24 6 0.000000123 0.000000495 -0.000000980 25 6 -0.000001254 -0.000000708 0.000005080 26 6 0.000000260 -0.000000200 -0.000001067 27 6 -0.000000055 0.000002330 -0.000000528 28 6 0.000000081 0.000000899 -0.000000708 29 6 -0.000000166 0.000003464 -0.000000234 30 6 -0.000000113 0.000002730 -0.000000206 31 6 -0.000000250 0.000003890 0.000000057 32 1 0.000000632 -0.000001808 -0.000002365 33 1 -0.000000253 -0.000001638 0.000001651 34 1 0.000000033 -0.000003177 0.000000801 35 1 0.000000420 0.000002207 -0.000002603 36 1 0.000000597 0.000001328 -0.000003193 37 1 0.000000915 0.000000717 -0.000004427 38 1 -0.000000498 0.000001412 0.000001883 39 1 -0.000000282 0.000002598 0.000000479 40 1 0.000000422 -0.000002916 -0.000001000 41 1 -0.000000238 0.000002758 0.000000253 42 1 -0.000000438 -0.000004247 0.000003141 43 1 0.000000595 -0.000003426 -0.000001698 44 1 -0.000001371 0.000000421 0.000006245 45 1 0.000000395 -0.000001627 -0.000001336 46 1 -0.000000089 0.000002877 -0.000000559 47 1 0.000000118 0.000000349 -0.000000734 48 1 -0.000000345 0.000004885 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 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 0.000000162 RMS 0.000000035 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -3.87D-11 DEPred=-9.28D-12 R= 4.16D+00 Trust test= 4.16D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.67535197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 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-3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.045380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564383 2.599750 2 9 0 -3.557552 -0.955295 1.729930 3 9 0 -6.923244 -0.957192 -1.512700 4 8 0 -0.782802 0.323089 -1.210248 5 7 0 -2.190546 1.985938 0.815591 6 7 0 1.565208 -1.041313 0.233671 7 7 0 -1.982719 2.729262 -0.292260 8 7 0 -3.806377 3.454616 0.811068 9 7 0 8.667089 0.760911 -1.745551 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863009 -1.542947 0.272749 12 6 0 -1.380968 0.814011 1.059721 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774517 -2.470683 -0.935640 15 6 0 0.493456 -1.360925 0.887026 16 6 0 -3.929610 -0.773152 0.442980 17 6 0 -3.407208 -0.213274 -1.795955 18 6 0 2.658374 -0.932558 1.061921 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733945 -0.399387 -2.159470 21 6 0 -3.286344 2.421601 1.449606 22 6 0 2.399051 -1.179730 2.382777 23 6 0 -5.637134 -0.774505 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976772 3.597028 -0.247082 26 6 0 5.120961 -0.528578 1.253768 27 6 0 4.037070 -0.265610 -0.881585 28 6 0 6.333037 -0.185196 0.687660 29 6 0 5.244446 0.078393 -1.459393 30 6 0 6.401137 0.120779 -0.675780 31 6 0 7.651163 0.474094 -1.265734 32 1 0 -1.516322 -1.984648 1.025803 33 1 0 -0.338647 1.115813 1.145255 34 1 0 -1.705258 0.377022 1.998947 35 1 0 -0.101531 -2.047657 -1.677053 36 1 0 -1.756197 -2.607073 -1.386124 37 1 0 -0.393826 -3.444349 -0.632702 38 1 0 -1.026850 1.259196 -1.300696 39 1 0 -2.679463 0.074643 -2.539645 40 1 0 -5.971754 -1.258822 0.891611 41 1 0 -5.066909 -0.258260 -3.176691 42 1 0 -3.653768 1.967951 2.354800 43 1 0 3.073765 -1.158469 3.221044 44 1 0 -3.098786 4.356364 -1.001126 45 1 0 5.085999 -0.768564 2.306829 46 1 0 3.137351 -0.299980 -1.477266 47 1 0 7.227823 -0.154601 1.292058 48 1 0 5.298336 0.314887 -2.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858865 7 N 5.852270 4.488353 6.283964 2.841157 1.350206 8 N 7.008610 4.511490 5.880376 4.799394 2.183562 9 N 9.328481 12.824437 15.686446 9.475161 11.222672 10 C 3.786652 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310579 5.664832 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785903 3.399347 5.780878 4.212635 1.338862 22 C 1.710311 5.996474 10.105912 5.029163 5.791539 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066794 5.110363 6.666140 25 C 6.972027 4.996952 6.157707 4.057076 2.083995 26 C 4.692373 8.702034 12.365271 6.453769 7.744219 27 C 4.963141 8.060642 11.000230 4.866801 6.836159 28 C 6.063411 9.975125 13.459813 7.382112 8.796684 29 C 6.277318 9.418889 12.211796 6.037357 8.005835 30 C 6.748412 10.301498 13.394088 7.206634 8.917400 31 C 8.171193 11.689843 14.646601 8.435500 10.172355 32 H 2.788438 2.392066 6.060896 3.296002 4.032905 33 H 3.236832 3.872038 7.397229 2.524694 2.072516 34 H 3.184701 2.297483 6.429554 3.339576 2.055346 35 H 4.386817 4.974422 6.910275 2.510473 5.181424 36 H 4.820694 3.960183 5.425542 3.092617 5.111943 37 H 3.909464 4.667610 7.042275 3.831247 5.900320 38 H 5.131443 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938968 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648173 2.990833 5.848375 4.863906 2.123796 43 H 2.442502 6.799931 11.062958 6.058422 6.586841 44 H 7.925253 5.990230 6.566740 4.655622 3.121582 45 H 4.421345 8.664794 12.603424 6.928518 7.922069 46 H 4.892422 7.452333 10.082101 3.978331 6.234509 47 H 6.760323 10.823915 14.448651 8.405941 9.670294 48 H 7.097915 9.901289 12.328185 6.218948 8.363597 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589601 10.927254 13.014595 0.000000 10 C 3.206178 2.955331 4.401943 10.344239 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578343 2.420361 3.594056 10.432440 1.543457 13 C 4.636144 3.281024 4.147218 11.760402 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924610 6.456297 8.845390 2.526145 16 C 5.505338 4.074048 4.245551 12.877105 2.557947 17 C 5.434147 3.598443 4.517668 12.113638 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826866 4.960196 4.705580 14.159943 3.846170 20 C 6.768939 4.565541 4.953566 13.457539 3.829731 21 C 6.083406 2.197314 1.321093 12.484049 3.520773 22 C 2.309352 6.452593 7.902833 7.752256 4.739257 23 C 7.345175 5.140464 5.021258 14.397392 4.310279 24 C 2.448507 6.838675 8.751085 5.378752 5.505904 25 C 6.509601 1.320303 1.352112 12.077602 4.057655 26 C 3.734552 7.966555 9.785662 4.820137 6.773427 27 C 2.820569 6.749402 8.844479 4.820504 5.594699 28 C 4.865309 8.866009 10.773633 3.501919 7.877853 29 C 4.202024 7.785964 9.923269 3.501742 6.886284 30 C 5.056062 8.788647 10.840596 2.586256 7.930877 31 C 6.448528 9.942088 12.019643 1.159566 9.250663 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018086 2.715260 4.196049 9.464988 2.150613 34 H 3.977917 3.295398 3.911182 11.034230 2.194112 35 H 2.727932 5.317469 7.084606 9.207684 2.809729 36 H 4.013362 5.452002 6.765720 10.959808 2.750795 37 H 3.219162 6.383883 7.831072 10.051012 3.485419 38 H 3.790170 2.022801 4.123734 9.716926 1.926986 39 H 5.191712 3.547280 4.890954 11.394989 2.708223 40 H 7.568751 5.763572 5.187663 15.010985 4.704393 41 H 7.498581 5.172761 5.592550 13.845922 4.699424 42 H 6.386906 3.221634 2.148621 13.041217 3.915792 43 H 3.348711 7.281881 8.626986 7.722458 5.747012 44 H 7.239646 2.096558 2.144267 12.325472 4.891234 45 H 4.094917 8.304025 9.957254 5.620078 7.044830 46 H 2.438958 6.065943 8.218809 5.636973 4.839055 47 H 5.828520 9.780634 11.619438 3.483780 8.844226 48 H 4.828578 7.985673 10.188111 3.483552 7.229980 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994423 5.376884 22 C 3.901946 4.473703 6.137182 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993954 5.289877 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641933 8.275848 6.581940 4.716048 27 C 5.193732 5.855713 7.017947 5.293074 4.109124 28 C 7.334761 7.787343 9.377852 7.640411 5.960100 29 C 6.552104 7.126232 8.283887 6.557440 5.490831 30 C 7.512357 8.003354 9.385770 7.633689 6.287965 31 C 8.884059 9.332881 10.683605 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944662 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436095 4.443676 4.779939 7.212148 7.011184 45 H 6.334654 6.773587 8.533624 6.910605 4.843365 46 H 4.539868 5.300234 6.186437 4.506442 3.702116 47 H 8.272125 8.666225 10.353247 8.623474 6.853536 48 H 7.012096 7.590825 8.540837 6.864721 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410797 4.182206 6.836691 4.138305 4.804056 22 C 6.631747 7.218621 1.368577 7.985709 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525766 4.135540 7.347483 5.119589 4.766153 26 C 9.090106 9.062555 2.502867 10.451029 10.430056 27 C 8.091975 7.500406 2.474437 9.379318 8.864626 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407840 8.663110 3.750576 10.676630 10.014324 30 C 10.429528 9.877754 4.258802 11.740448 11.245531 31 C 11.772409 11.092393 5.685472 13.067279 12.447998 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651269 4.234473 5.202709 35 H 4.557751 3.782407 4.045058 5.572972 4.940525 36 H 3.381215 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300787 5.513565 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353325 4.695456 7.065948 4.017548 5.210538 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393296 4.648491 8.085403 5.858484 5.160685 45 H 9.206256 9.448585 2.733140 10.574173 10.794231 46 H 7.338472 6.552888 2.660271 8.577179 7.901430 47 H 11.206776 11.074437 4.640910 12.568382 12.452183 48 H 9.750473 8.750910 4.615154 10.960834 10.063859 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761447 8.801052 0.000000 24 C 7.896499 2.531827 9.738159 0.000000 25 C 2.087154 7.657222 5.202267 8.122701 0.000000 26 C 8.912053 3.017856 11.033333 1.399103 9.211214 27 C 8.141741 3.764941 9.692264 1.398723 8.032219 28 C 9.995421 4.397586 12.129768 2.417553 10.092150 29 C 9.312748 4.943826 10.918456 2.418304 9.024351 30 C 10.181273 5.202190 12.082163 2.792497 10.010657 31 C 11.436560 6.605410 13.347086 4.219186 11.123999 32 H 4.767349 4.221305 4.829482 5.677520 5.908321 33 H 3.238306 3.781002 6.088313 4.662170 3.880042 34 H 2.642331 4.406377 5.187465 5.937624 4.126722 35 H 6.316114 4.846486 5.701580 4.826163 6.494174 36 H 5.972460 5.788610 4.296660 6.344204 6.424803 37 H 6.863821 4.692736 5.909574 5.329494 7.510080 38 H 3.744417 5.590450 5.040291 5.599653 3.221452 39 H 4.668045 7.182965 3.362981 7.318972 4.213245 40 H 4.590022 8.502953 2.156413 9.959692 5.817716 41 H 5.635130 9.354002 2.137026 9.740808 5.273948 42 H 1.077115 6.822412 4.895927 8.238580 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441069 44 H 3.128030 8.504431 5.727309 8.732707 1.077061 45 H 9.000451 2.719286 11.276693 2.156617 9.517832 46 H 7.565543 4.027279 8.792237 2.139469 7.354082 47 H 10.826326 5.055451 13.115518 3.397027 10.980775 48 H 9.686622 5.882196 11.069700 3.398080 9.185885 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702905 5.016305 6.812737 6.247509 7.052017 34 H 6.926231 6.456375 8.163930 7.768378 8.540109 35 H 6.178328 4.575639 7.103823 5.757338 6.927435 36 H 7.654050 6.268887 8.694928 7.498407 8.630635 37 H 6.517160 5.458861 7.590529 6.699496 7.673560 38 H 6.893258 5.305090 7.759367 6.383466 7.540657 39 H 8.694853 6.926524 9.576438 7.997205 9.270027 40 H 11.122623 10.213092 12.353224 11.537700 12.547846 41 H 11.112818 9.388823 12.037330 10.458800 11.743692 42 H 9.189168 8.637822 10.351409 9.863910 10.662906 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824024 8.502786 10.603633 9.387255 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370289 3.318742 0.000000 34 H 9.910105 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544967 3.482257 3.454438 39 H 10.416536 4.278550 4.487977 4.651809 3.448761 40 H 13.901115 4.516160 6.118425 4.701613 6.455990 41 H 12.881671 5.766111 6.551622 6.204152 5.486879 42 H 11.964169 4.685930 3.630312 2.540546 6.708155 43 H 6.614304 5.154664 4.596283 5.166267 5.904618 44 H 11.432560 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834511 5.858918 6.894080 6.664672 46 H 4.584587 5.546182 4.578718 5.999438 3.685735 47 H 2.667728 8.937563 7.673785 8.976762 8.131341 48 H 2.667347 8.015278 6.767113 8.330929 5.952949 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609107 2.381027 0.000000 40 H 4.977628 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233916 43 H 6.830299 5.665757 6.565538 8.234424 9.341185 44 H 7.102128 8.264603 3.738329 4.569027 6.585341 45 H 7.989597 6.769723 7.381936 9.192481 11.158723 46 H 5.410896 4.803078 4.450032 5.924889 9.460801 47 H 9.690195 8.521542 8.767030 10.624914 13.251735 48 H 7.718307 7.075661 6.509022 7.981463 11.877593 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468907 0.000000 44 H 5.468212 4.156292 9.291958 0.000000 45 H 11.550365 9.158294 2.244304 10.207750 0.000000 46 H 8.378524 8.120809 4.776522 7.797285 4.282076 47 H 13.082082 11.137489 4.688809 11.499840 2.448289 48 H 10.402326 10.322799 6.323704 9.440786 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010219459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612058023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2229 2068. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003438 -0.000002010 2 9 0.000000395 -0.000003321 -0.000000888 3 9 0.000000127 0.000000012 -0.000000517 4 8 -0.000000221 0.000001313 0.000000638 5 7 -0.000000609 -0.000001637 0.000003131 6 7 0.000000291 0.000000060 -0.000001431 7 7 -0.000000870 -0.000000331 0.000003728 8 7 -0.000001222 -0.000002622 0.000004994 9 7 -0.000000393 0.000004816 0.000000363 10 6 0.000000035 -0.000000280 -0.000000020 11 6 0.000000421 -0.000000608 -0.000001857 12 6 -0.000000213 -0.000001843 0.000001304 13 6 0.000000014 -0.000000226 -0.000000091 14 6 0.000000620 0.000001021 -0.000003114 15 6 0.000000454 -0.000000901 -0.000001690 16 6 0.000000185 -0.000001761 -0.000000496 17 6 -0.000000112 0.000001412 0.000000145 18 6 0.000000304 -0.000000755 -0.000001405 19 6 0.000000367 -0.000001696 -0.000000641 20 6 -0.000000127 0.000001510 0.000000005 21 6 -0.000000534 -0.000002715 0.000003752 22 6 0.000000467 -0.000002331 -0.000001583 23 6 0.000000041 -0.000000064 -0.000000415 24 6 0.000000242 0.000000492 -0.000000989 25 6 -0.000000809 -0.000000214 0.000005397 26 6 0.000000212 -0.000000197 -0.000000991 27 6 -0.000000004 0.000002338 -0.000000643 28 6 0.000000091 0.000000910 -0.000000648 29 6 -0.000000199 0.000003439 -0.000000230 30 6 -0.000000136 0.000002754 -0.000000358 31 6 -0.000000304 0.000003885 0.000000105 32 1 0.000000642 -0.000001814 -0.000002389 33 1 -0.000000244 -0.000001619 0.000001644 34 1 0.000000052 -0.000003147 0.000000771 35 1 0.000000407 0.000002190 -0.000002572 36 1 0.000000604 0.000001340 -0.000003175 37 1 0.000000904 0.000000730 -0.000004417 38 1 -0.000000519 0.000001449 0.000001922 39 1 -0.000000270 0.000002610 0.000000462 40 1 0.000000407 -0.000002919 -0.000001025 41 1 -0.000000236 0.000002768 0.000000227 42 1 -0.000000330 -0.000004145 0.000003017 43 1 0.000000592 -0.000003389 -0.000001672 44 1 -0.000001383 0.000000443 0.000006172 45 1 0.000000404 -0.000001596 -0.000001358 46 1 -0.000000056 0.000002857 -0.000000537 47 1 0.000000147 0.000000368 -0.000000704 48 1 -0.000000342 0.000004854 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 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 0.000000242 RMS 0.000000042 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= 4.91D-11 DEPred=-1.05D-11 R=-4.70D+00 Trust test=-4.70D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.34547038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 0.00000 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0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.291069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564372 2.599744 2 9 0 -3.557550 -0.955314 1.729925 3 9 0 -6.923243 -0.957193 -1.512705 4 8 0 -0.782805 0.323106 -1.210242 5 7 0 -2.190556 1.985937 0.815608 6 7 0 1.565212 -1.041312 0.233664 7 7 0 -1.982728 2.729271 -0.292236 8 7 0 -3.806401 3.454598 0.811083 9 7 0 8.667105 0.760875 -1.745553 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542941 0.272741 12 6 0 -1.380974 0.814010 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470668 -0.935654 15 6 0 0.493458 -1.360919 0.887019 16 6 0 -3.929609 -0.773160 0.442977 17 6 0 -3.407210 -0.213258 -1.795954 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733947 -0.399371 -2.159470 21 6 0 -3.286362 2.421585 1.449618 22 6 0 2.399051 -1.179715 2.382772 23 6 0 -5.637134 -0.774503 -1.182900 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976787 3.597030 -0.247056 26 6 0 5.120956 -0.528529 1.253777 27 6 0 4.037088 -0.265668 -0.881602 28 6 0 6.333034 -0.185156 0.687670 29 6 0 5.244468 0.078326 -1.459410 30 6 0 6.401148 0.120761 -0.675783 31 6 0 7.651177 0.474066 -1.265736 32 1 0 -1.516318 -1.984649 1.025792 33 1 0 -0.338655 1.115817 1.145266 34 1 0 -1.705263 0.377014 1.998952 35 1 0 -0.101526 -2.047636 -1.677064 36 1 0 -1.756191 -2.607057 -1.386140 37 1 0 -0.393820 -3.444336 -0.632723 38 1 0 -1.026853 1.259213 -1.300683 39 1 0 -2.679466 0.074670 -2.539640 40 1 0 -5.971751 -1.258843 0.891602 41 1 0 -5.066911 -0.258235 -3.176689 42 1 0 -3.653789 1.967924 2.354806 43 1 0 3.073763 -1.158452 3.221041 44 1 0 -3.098802 4.356371 -1.001095 45 1 0 5.085983 -0.768466 2.306848 46 1 0 3.137378 -0.300075 -1.477293 47 1 0 7.227811 -0.154522 1.292078 48 1 0 5.298368 0.314775 -2.512195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039982 2.975036 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858877 7 N 5.852259 4.488359 6.283967 2.841159 1.350206 8 N 7.008601 4.511488 5.880357 4.799389 2.183562 9 N 9.328481 12.824447 15.686457 9.475178 11.222706 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883948 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358497 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664838 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785894 3.399346 5.780865 4.212632 1.338862 22 C 1.710311 5.996470 10.105910 5.029158 5.791532 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666154 25 C 6.972016 4.996956 6.157705 4.057076 2.083995 26 C 4.692372 8.702030 12.365270 6.453763 7.744206 27 C 4.963143 8.060658 11.000243 4.866829 6.836212 28 C 6.063410 9.975124 13.459813 7.382111 8.796681 29 C 6.277319 9.418906 12.211811 6.037385 8.005889 30 C 6.748412 10.301506 13.394096 7.206647 8.917426 31 C 8.171194 11.689853 14.646611 8.435515 10.172386 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236820 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297486 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910275 2.510474 5.181425 36 H 4.820699 3.960178 5.425541 3.092616 5.111942 37 H 3.909474 4.667604 7.042273 3.831247 5.900320 38 H 5.131433 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648165 2.990829 5.848357 4.863902 2.123795 43 H 2.442501 6.799927 11.062955 6.058415 6.586831 44 H 7.925241 5.990235 6.566738 4.655622 3.121583 45 H 4.421343 8.664780 12.603417 6.928501 7.922030 46 H 4.892426 7.452359 10.082120 3.978380 6.234591 47 H 6.760321 10.823909 14.448648 8.405933 9.670275 48 H 7.097917 9.901313 12.328206 6.218988 8.363673 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927290 13.014642 0.000000 10 C 3.206184 2.955333 4.401937 10.344253 0.000000 11 C 2.479799 4.452502 5.824842 10.010200 1.553488 12 C 3.578354 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281027 4.147207 11.760415 1.526419 14 C 2.980716 5.377094 6.881295 10.012140 2.539395 15 C 1.295252 4.924612 6.456297 8.845391 2.526145 16 C 5.505341 4.074053 4.245542 12.877117 2.557947 17 C 5.434152 3.598443 4.517650 12.113652 2.540580 18 C 1.375804 6.064860 7.816864 6.845027 4.389816 19 C 6.826868 4.960201 4.705568 14.159954 3.846170 20 C 6.768942 4.565541 4.953545 13.457552 3.829731 21 C 6.083418 2.197314 1.321092 12.484088 3.520768 22 C 2.309352 6.452583 7.902829 7.752256 4.739253 23 C 7.345177 5.140467 5.021240 14.397403 4.310279 24 C 2.448508 6.838689 8.751104 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077644 4.057655 26 C 3.734553 7.966539 9.785652 4.820137 6.773423 27 C 2.820570 6.749459 8.844540 4.820504 5.594723 28 C 4.865311 8.866003 10.773634 3.501919 7.877852 29 C 4.202025 7.786024 9.923335 3.501742 6.886307 30 C 5.056064 8.788675 10.840632 2.586256 7.930888 31 C 6.448530 9.942121 12.019686 1.159566 9.250676 32 H 3.318611 4.916888 5.905590 10.905062 2.132821 33 H 3.018100 2.715258 4.196051 9.465016 2.150614 34 H 3.977926 3.295398 3.911182 11.034251 2.194112 35 H 2.727927 5.317472 7.084600 9.207677 2.809729 36 H 4.013358 5.452003 6.765709 10.959802 2.750793 37 H 3.219154 6.383885 7.831065 10.050998 3.485419 38 H 3.790177 2.022803 4.123731 9.716948 1.926986 39 H 5.191717 3.547277 4.890936 11.395005 2.708223 40 H 7.568753 5.763578 5.187654 15.010995 4.704393 41 H 7.498585 5.172760 5.592526 13.845936 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915786 43 H 3.348711 7.281869 8.626980 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325517 4.891234 45 H 4.094919 8.303980 9.957213 5.620078 7.044815 46 H 2.438957 6.066035 8.218900 5.636973 4.839093 47 H 5.828522 9.780611 11.619421 3.483780 8.844220 48 H 4.828578 7.985761 10.188204 3.483552 7.230013 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289874 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157109 26 C 6.148110 6.641923 8.275844 6.581948 4.716049 27 C 5.193733 5.855755 7.017966 5.293056 4.109125 28 C 7.334763 7.787341 9.377852 7.640416 5.960101 29 C 6.552106 7.126273 8.283907 6.557424 5.490833 30 C 7.512359 8.003375 9.385781 7.633683 6.287966 31 C 8.884061 9.332904 10.683618 8.931553 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944657 2.859096 3.758290 6.230446 5.516815 43 H 4.933402 5.329779 7.130539 5.814572 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011185 45 H 6.334657 6.773556 8.533612 6.910623 4.843366 46 H 4.539869 5.300299 6.186467 4.506410 3.702117 47 H 8.272127 8.666211 10.353242 8.623485 6.853537 48 H 7.012097 7.590882 8.540865 6.864695 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410790 4.182192 6.836700 4.138296 4.804041 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525768 4.135534 7.347488 5.119591 4.766147 26 C 9.090102 9.062553 2.502867 10.451025 10.430054 27 C 8.091991 7.500424 2.474437 9.379332 8.864642 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407858 8.663130 3.750576 10.676646 10.014342 30 C 10.429537 9.877765 4.258803 11.740456 11.245541 31 C 11.772420 11.092406 5.685472 13.067289 12.448010 32 H 2.762490 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440121 5.704005 34 H 2.948165 4.200757 4.651274 4.234474 5.202708 35 H 4.557749 3.782410 4.045056 5.572970 4.940528 36 H 3.381211 2.936679 5.318397 4.156159 3.786680 37 H 4.560056 4.568752 4.300785 5.513561 5.517197 38 H 3.949289 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353314 4.695440 7.065957 4.017533 5.210520 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648485 8.085408 5.858486 5.160679 45 H 9.206245 9.448575 2.733140 10.574163 10.794223 46 H 7.338498 6.552917 2.660272 8.577201 7.901454 47 H 11.206771 11.074433 4.640910 12.568377 12.452180 48 H 9.750498 8.750938 4.615154 10.960856 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896517 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202264 8.122717 0.000000 26 C 8.912043 3.017854 11.033331 1.399103 9.211198 27 C 8.141796 3.764942 9.692279 1.398724 8.032280 28 C 9.995421 4.397585 12.129769 2.417553 10.092146 29 C 9.312806 4.943827 10.918472 2.418304 9.024417 30 C 10.181305 5.202190 12.082172 2.792497 10.010690 31 C 11.436596 6.605410 13.347097 4.219186 11.124038 32 H 4.767345 4.221306 4.829483 5.677520 5.908321 33 H 3.238308 3.780994 6.088313 4.662185 3.880042 34 H 2.642331 4.406372 5.187465 5.937634 4.126722 35 H 6.316111 4.846487 5.701580 4.826159 6.494174 36 H 5.972452 5.788613 4.296658 6.344201 6.424800 37 H 6.863816 4.692743 5.909572 5.329488 7.510079 38 H 3.744415 5.590441 5.040294 5.599660 3.221452 39 H 4.668031 7.182963 3.362981 7.318978 4.213237 40 H 4.590016 8.502951 2.156412 9.959695 5.817719 41 H 5.635114 9.354000 2.137026 9.740813 5.273939 42 H 1.077114 6.822410 4.895910 8.238598 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504422 5.727307 8.732722 1.077061 45 H 9.000413 2.719283 11.276685 2.156618 9.517786 46 H 7.565625 4.027282 8.792259 2.139469 7.354177 47 H 10.826310 5.055449 13.115514 3.397027 10.980751 48 H 9.686703 5.882198 11.069722 3.398080 9.185981 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702893 5.016355 6.812735 6.247558 7.052041 34 H 6.926222 6.456410 8.163928 7.768413 8.540127 35 H 6.178335 4.575620 7.103828 5.757321 6.927429 36 H 7.654057 6.268871 8.694933 7.498392 8.630630 37 H 6.517174 5.458829 7.590537 6.699466 7.673549 38 H 6.893246 5.305129 7.759362 6.383507 7.540675 39 H 8.694851 6.926545 9.576440 7.997227 9.270039 40 H 11.122620 10.213105 12.353224 11.537714 12.547854 41 H 11.112817 9.388838 12.037332 10.458817 11.743702 42 H 9.189161 8.637873 10.351412 9.863964 10.662937 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824007 8.502849 10.603628 9.387325 10.406501 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370315 3.318743 0.000000 34 H 9.910125 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478176 4.894821 4.821650 1.768291 38 H 8.713546 4.021779 2.544965 3.482256 3.454439 39 H 10.416551 4.278554 4.487975 4.651807 3.448767 40 H 13.901124 4.516158 6.118426 4.701614 6.455988 41 H 12.881683 5.766114 6.551620 6.204151 5.486882 42 H 11.964204 4.685925 3.630315 2.540547 6.708149 43 H 6.614303 5.154664 4.596274 5.166260 5.904620 44 H 11.432601 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834514 5.858881 6.894052 6.664689 46 H 4.584586 5.546180 4.578796 5.999492 3.685699 47 H 2.667728 8.937565 7.673768 8.976749 8.131351 48 H 2.667348 8.015276 6.767179 8.330977 5.952923 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977623 6.181688 5.966468 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206932 6.988940 4.556935 5.337539 4.233904 43 H 6.830302 5.665765 6.565527 8.234421 9.341182 44 H 7.102125 8.264602 3.738330 4.569018 6.585345 45 H 7.989614 6.769756 7.381906 9.192471 11.158713 46 H 5.410868 4.803023 4.450101 5.924921 9.460821 47 H 9.690205 8.521561 8.767014 10.624911 13.251730 48 H 7.718284 7.075615 6.509082 7.981493 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392878 7.468905 0.000000 44 H 5.468203 4.156292 9.291946 0.000000 45 H 11.550358 9.158261 2.244297 10.207701 0.000000 46 H 8.378547 8.120883 4.776526 7.797384 4.282076 47 H 13.082080 11.137476 4.688805 11.499815 2.448288 48 H 10.402351 10.322873 6.323707 9.440889 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006651564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608490047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2438 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1330 229. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000596 -0.000003019 -0.000002025 2 9 0.000000414 -0.000003353 -0.000000757 3 9 0.000000099 0.000000010 -0.000000535 4 8 -0.000000237 0.000001454 0.000000627 5 7 -0.000000470 -0.000001818 0.000002780 6 7 0.000000291 0.000000221 -0.000001355 7 7 -0.000000699 0.000000057 0.000004252 8 7 -0.000000554 -0.000001598 0.000005287 9 7 -0.000000415 0.000004823 0.000000383 10 6 -0.000000012 -0.000000296 0.000000072 11 6 0.000000465 -0.000000637 -0.000001839 12 6 -0.000000118 -0.000001790 0.000001374 13 6 0.000000071 -0.000000203 -0.000000162 14 6 0.000000577 0.000001015 -0.000003067 15 6 0.000000431 -0.000001226 -0.000001770 16 6 0.000000286 -0.000001697 -0.000000608 17 6 -0.000000141 0.000001393 0.000000160 18 6 0.000000371 -0.000000521 -0.000001279 19 6 0.000000157 -0.000001709 -0.000000744 20 6 -0.000000084 0.000001499 0.000000039 21 6 -0.000000733 -0.000003115 0.000003481 22 6 0.000000596 -0.000002689 -0.000001734 23 6 0.000000140 -0.000000051 -0.000000370 24 6 0.000000114 0.000000503 -0.000000983 25 6 -0.000001522 -0.000001058 0.000004849 26 6 0.000000261 -0.000000200 -0.000001070 27 6 -0.000000057 0.000002326 -0.000000515 28 6 0.000000085 0.000000901 -0.000000716 29 6 -0.000000163 0.000003464 -0.000000237 30 6 -0.000000111 0.000002726 -0.000000192 31 6 -0.000000246 0.000003894 0.000000048 32 1 0.000000628 -0.000001805 -0.000002364 33 1 -0.000000249 -0.000001643 0.000001653 34 1 0.000000027 -0.000003175 0.000000802 35 1 0.000000420 0.000002207 -0.000002603 36 1 0.000000597 0.000001327 -0.000003196 37 1 0.000000915 0.000000715 -0.000004426 38 1 -0.000000495 0.000001410 0.000001876 39 1 -0.000000283 0.000002598 0.000000478 40 1 0.000000423 -0.000002915 -0.000001001 41 1 -0.000000238 0.000002759 0.000000252 42 1 -0.000000447 -0.000004253 0.000003142 43 1 0.000000595 -0.000003438 -0.000001703 44 1 -0.000001359 0.000000428 0.000006260 45 1 0.000000395 -0.000001629 -0.000001333 46 1 -0.000000092 0.000002878 -0.000000561 47 1 0.000000116 0.000000349 -0.000000736 48 1 -0.000000344 0.000004886 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 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 0.000000377 RMS 0.000000053 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= -3.64D-11 DEPred=-1.29D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.80417275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 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 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.796035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564382 2.599751 2 9 0 -3.557552 -0.955295 1.729930 3 9 0 -6.923244 -0.957193 -1.512701 4 8 0 -0.782802 0.323089 -1.210247 5 7 0 -2.190546 1.985938 0.815591 6 7 0 1.565208 -1.041312 0.233672 7 7 0 -1.982719 2.729262 -0.292260 8 7 0 -3.806376 3.454618 0.811068 9 7 0 8.667089 0.760911 -1.745552 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863009 -1.542947 0.272750 12 6 0 -1.380968 0.814011 1.059722 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774517 -2.470683 -0.935639 15 6 0 0.493456 -1.360924 0.887026 16 6 0 -3.929610 -0.773152 0.442980 17 6 0 -3.407208 -0.213275 -1.795956 18 6 0 2.658374 -0.932558 1.061921 19 6 0 -5.260545 -0.969096 0.133827 20 6 0 -4.733945 -0.399387 -2.159470 21 6 0 -3.286344 2.421602 1.449605 22 6 0 2.399052 -1.179731 2.382777 23 6 0 -5.637134 -0.774505 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976772 3.597027 -0.247083 26 6 0 5.120962 -0.528580 1.253767 27 6 0 4.037069 -0.265607 -0.881584 28 6 0 6.333038 -0.185198 0.687660 29 6 0 5.244446 0.078396 -1.459393 30 6 0 6.401137 0.120779 -0.675780 31 6 0 7.651163 0.474095 -1.265734 32 1 0 -1.516322 -1.984648 1.025804 33 1 0 -0.338648 1.115814 1.145256 34 1 0 -1.705259 0.377022 1.998947 35 1 0 -0.101531 -2.047658 -1.677052 36 1 0 -1.756197 -2.607074 -1.386123 37 1 0 -0.393826 -3.444349 -0.632701 38 1 0 -1.026850 1.259196 -1.300696 39 1 0 -2.679462 0.074642 -2.539645 40 1 0 -5.971754 -1.258822 0.891610 41 1 0 -5.066908 -0.258261 -3.176691 42 1 0 -3.653768 1.967952 2.354800 43 1 0 3.073766 -1.158470 3.221044 44 1 0 -3.098786 4.356363 -1.001128 45 1 0 5.086000 -0.768569 2.306828 46 1 0 3.137350 -0.299976 -1.477265 47 1 0 7.227824 -0.154605 1.292057 48 1 0 5.298335 0.314892 -2.512169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941220 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858865 7 N 5.852270 4.488353 6.283965 2.841156 1.350206 8 N 7.008610 4.511491 5.880378 4.799394 2.183562 9 N 9.328481 12.824437 15.686445 9.475161 11.222672 10 C 3.786652 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977128 4.290741 16 C 5.210179 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664832 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785903 3.399348 5.780878 4.212635 1.338862 22 C 1.710311 5.996474 10.105912 5.029163 5.791540 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066794 5.110362 6.666140 25 C 6.972027 4.996951 6.157706 4.057075 2.083995 26 C 4.692373 8.702035 12.365272 6.453770 7.744221 27 C 4.963141 8.060642 11.000230 4.866800 6.836158 28 C 6.063411 9.975126 13.459813 7.382112 8.796686 29 C 6.277318 9.418888 12.211795 6.037356 8.005834 30 C 6.748412 10.301498 13.394087 7.206633 8.917400 31 C 8.171194 11.689843 14.646600 8.435499 10.172356 32 H 2.788438 2.392066 6.060897 3.296002 4.032905 33 H 3.236831 3.872038 7.397229 2.524694 2.072516 34 H 3.184701 2.297483 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181424 36 H 4.820695 3.960182 5.425542 3.092617 5.111943 37 H 3.909464 4.667609 7.042275 3.831247 5.900320 38 H 5.131443 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938969 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648174 2.990834 5.848376 4.863906 2.123796 43 H 2.442502 6.799932 11.062959 6.058422 6.586842 44 H 7.925252 5.990229 6.566739 4.655621 3.121582 45 H 4.421346 8.664795 12.603425 6.928519 7.922072 46 H 4.892422 7.452332 10.082100 3.978329 6.234506 47 H 6.760323 10.823916 14.448651 8.405941 9.670296 48 H 7.097915 9.901288 12.328184 6.218947 8.363595 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589601 10.927253 13.014595 0.000000 10 C 3.206178 2.955331 4.401943 10.344239 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578343 2.420361 3.594056 10.432441 1.543457 13 C 4.636144 3.281024 4.147220 11.760401 1.526419 14 C 2.980721 5.377092 6.881304 10.012146 2.539395 15 C 1.295252 4.924610 6.456297 8.845390 2.526145 16 C 5.505338 4.074048 4.245552 12.877105 2.557947 17 C 5.434147 3.598443 4.517670 12.113637 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826865 4.960196 4.705582 14.159942 3.846170 20 C 6.768938 4.565541 4.953568 13.457538 3.829731 21 C 6.083406 2.197314 1.321092 12.484049 3.520773 22 C 2.309352 6.452594 7.902834 7.752256 4.739258 23 C 7.345174 5.140464 5.021260 14.397391 4.310279 24 C 2.448507 6.838675 8.751084 5.378752 5.505904 25 C 6.509601 1.320303 1.352112 12.077602 4.057655 26 C 3.734551 7.966557 9.785663 4.820137 6.773428 27 C 2.820569 6.749400 8.844477 4.820504 5.594698 28 C 4.865309 8.866010 10.773634 3.501919 7.877853 29 C 4.202024 7.785962 9.923267 3.501742 6.886283 30 C 5.056062 8.788646 10.840595 2.586256 7.930876 31 C 6.448528 9.942088 12.019643 1.159566 9.250663 32 H 3.318612 4.916886 5.905596 10.905061 2.132820 33 H 3.018086 2.715260 4.196048 9.464989 2.150613 34 H 3.977917 3.295398 3.911182 11.034231 2.194112 35 H 2.727932 5.317469 7.084607 9.207684 2.809729 36 H 4.013362 5.452002 6.765721 10.959808 2.750795 37 H 3.219162 6.383883 7.831073 10.051012 3.485419 38 H 3.790170 2.022800 4.123734 9.716925 1.926986 39 H 5.191711 3.547280 4.890956 11.394988 2.708223 40 H 7.568751 5.763572 5.187665 15.010985 4.704393 41 H 7.498581 5.172761 5.592552 13.845921 4.699424 42 H 6.386906 3.221634 2.148621 13.041217 3.915792 43 H 3.348711 7.281882 8.626987 7.722458 5.747012 44 H 7.239645 2.096558 2.144267 12.325471 4.891234 45 H 4.094917 8.304027 9.957256 5.620078 7.044831 46 H 2.438958 6.065940 8.218806 5.636973 4.839054 47 H 5.828520 9.780636 11.619440 3.483780 8.844227 48 H 4.828578 7.985670 10.188108 3.483552 7.229979 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871413 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901946 4.473704 6.137182 4.769693 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993954 5.289877 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157107 26 C 6.148109 6.641935 8.275848 6.581940 4.716048 27 C 5.193731 5.855713 7.017946 5.293075 4.109124 28 C 7.334761 7.787344 9.377853 7.640410 5.960100 29 C 6.552104 7.126231 8.283887 6.557441 5.490831 30 C 7.512357 8.003355 9.385770 7.633689 6.287965 31 C 8.884059 9.332881 10.683605 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169300 2.625511 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944662 2.859096 3.758303 6.230454 5.516815 43 H 4.933402 5.329789 7.130543 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334654 6.773589 8.533624 6.910604 4.843365 46 H 4.539868 5.300232 6.186435 4.506443 3.702116 47 H 8.272125 8.666227 10.353248 8.623473 6.853537 48 H 7.012096 7.590824 8.540836 6.864721 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410797 4.182206 6.836692 4.138305 4.804056 22 C 6.631747 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525765 4.135539 7.347483 5.119588 4.766152 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091974 7.500405 2.474437 9.379317 8.864625 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407840 8.663109 3.750576 10.676630 10.014323 30 C 10.429528 9.877753 4.258802 11.740448 11.245530 31 C 11.772409 11.092392 5.685472 13.067278 12.447997 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234473 5.202709 35 H 4.557750 3.782407 4.045058 5.572971 4.940525 36 H 3.381215 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300787 5.513565 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353326 4.695457 7.065949 4.017549 5.210539 43 H 7.544096 8.250254 2.210294 8.889742 9.512439 44 H 5.393296 4.648490 8.085403 5.858484 5.160684 45 H 9.206257 9.448585 2.733140 10.574174 10.794232 46 H 7.338471 6.552886 2.660271 8.577178 7.901428 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750472 8.750908 4.615154 10.960833 10.063858 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761448 8.801052 0.000000 24 C 7.896500 2.531827 9.738159 0.000000 25 C 2.087154 7.657223 5.202266 8.122701 0.000000 26 C 8.912055 3.017856 11.033333 1.399103 9.211216 27 C 8.141739 3.764940 9.692264 1.398723 8.032217 28 C 9.995423 4.397586 12.129768 2.417553 10.092152 29 C 9.312747 4.943826 10.918455 2.418304 9.024350 30 C 10.181273 5.202190 12.082163 2.792497 10.010657 31 C 11.436560 6.605410 13.347085 4.219186 11.123999 32 H 4.767349 4.221306 4.829482 5.677520 5.908320 33 H 3.238306 3.781003 6.088313 4.662171 3.880042 34 H 2.642330 4.406379 5.187465 5.937625 4.126721 35 H 6.316114 4.846485 5.701580 4.826163 6.494174 36 H 5.972460 5.788610 4.296659 6.344204 6.424802 37 H 6.863821 4.692736 5.909573 5.329494 7.510079 38 H 3.744417 5.590451 5.040291 5.599653 3.221451 39 H 4.668045 7.182965 3.362981 7.318972 4.213244 40 H 4.590022 8.502954 2.156413 9.959692 5.817715 41 H 5.635130 9.354002 2.137026 9.740807 5.273947 42 H 1.077115 6.822413 4.895928 8.238580 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441070 44 H 3.128030 8.504432 5.727308 8.732707 1.077061 45 H 9.000454 2.719286 11.276694 2.156617 9.517835 46 H 7.565540 4.027279 8.792235 2.139469 7.354079 47 H 10.826328 5.055452 13.115518 3.397027 10.980777 48 H 9.686619 5.882196 11.069699 3.398080 9.185882 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702907 5.016304 6.812739 6.247508 7.052018 34 H 6.926233 6.456374 8.163932 7.768378 8.540110 35 H 6.178327 4.575640 7.103822 5.757338 6.927434 36 H 7.654049 6.268887 8.694928 7.498407 8.630635 37 H 6.517159 5.458862 7.590528 6.699497 7.673560 38 H 6.893259 5.305088 7.759367 6.383465 7.540657 39 H 8.694853 6.926523 9.576438 7.997204 9.270027 40 H 11.122624 10.213091 12.353225 11.537699 12.547846 41 H 11.112818 9.388822 12.037330 10.458798 11.743691 42 H 9.189170 8.637821 10.351411 9.863909 10.662906 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824025 8.502783 10.603635 9.387253 10.406466 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370289 3.318742 0.000000 34 H 9.910106 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544968 3.482257 3.454438 39 H 10.416536 4.278551 4.487977 4.651809 3.448761 40 H 13.901115 4.516160 6.118424 4.701612 6.455990 41 H 12.881670 5.766111 6.551622 6.204152 5.486878 42 H 11.964169 4.685931 3.630312 2.540546 6.708155 43 H 6.614304 5.154664 4.596284 5.166269 5.904618 44 H 11.432559 6.842591 4.767230 5.174699 7.102949 45 H 4.570281 6.834511 5.858921 6.894083 6.664671 46 H 4.584587 5.546182 4.578715 5.999437 3.685737 47 H 2.667728 8.937563 7.673787 8.976764 8.131340 48 H 2.667347 8.015278 6.767112 8.330928 5.952950 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061802 4.609107 2.381027 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233917 43 H 6.830299 5.665756 6.565538 8.234424 9.341186 44 H 7.102127 8.264602 3.738328 4.569026 6.585340 45 H 7.989596 6.769721 7.381937 9.192481 11.158724 46 H 5.410897 4.803080 4.450029 5.924888 9.460800 47 H 9.690194 8.521541 8.767031 10.624914 13.251736 48 H 7.718308 7.075662 6.509020 7.981461 11.877592 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392881 7.468909 0.000000 44 H 5.468211 4.156292 9.291959 0.000000 45 H 11.550366 9.158297 2.244305 10.207753 0.000000 46 H 8.378523 8.120807 4.776522 7.797281 4.282076 47 H 13.082082 11.137491 4.688810 11.499843 2.448289 48 H 10.402325 10.322797 6.323704 9.440782 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010242399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612080966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 900. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003559 -0.000002016 2 9 0.000000384 -0.000003321 -0.000000892 3 9 0.000000128 0.000000012 -0.000000515 4 8 -0.000000223 0.000001295 0.000000634 5 7 -0.000000558 -0.000001625 0.000003215 6 7 0.000000301 0.000000030 -0.000001440 7 7 -0.000001135 -0.000000573 0.000003512 8 7 -0.000001524 -0.000002976 0.000004682 9 7 -0.000000393 0.000004818 0.000000358 10 6 0.000000048 -0.000000287 -0.000000029 11 6 0.000000413 -0.000000589 -0.000001851 12 6 -0.000000226 -0.000001843 0.000001305 13 6 0.000000013 -0.000000223 -0.000000097 14 6 0.000000633 0.000001016 -0.000003114 15 6 0.000000463 -0.000000814 -0.000001671 16 6 0.000000179 -0.000001768 -0.000000477 17 6 -0.000000114 0.000001414 0.000000142 18 6 0.000000295 -0.000000829 -0.000001436 19 6 0.000000375 -0.000001695 -0.000000630 20 6 -0.000000128 0.000001509 0.000000005 21 6 -0.000000367 -0.000002576 0.000003911 22 6 0.000000439 -0.000002228 -0.000001563 23 6 0.000000038 -0.000000062 -0.000000434 24 6 0.000000255 0.000000482 -0.000000985 25 6 -0.000000448 0.000000255 0.000005707 26 6 0.000000209 -0.000000196 -0.000000988 27 6 -0.000000003 0.000002343 -0.000000659 28 6 0.000000085 0.000000907 -0.000000633 29 6 -0.000000205 0.000003439 -0.000000228 30 6 -0.000000139 0.000002759 -0.000000375 31 6 -0.000000302 0.000003881 0.000000114 32 1 0.000000647 -0.000001818 -0.000002391 33 1 -0.000000250 -0.000001612 0.000001641 34 1 0.000000062 -0.000003149 0.000000769 35 1 0.000000406 0.000002191 -0.000002571 36 1 0.000000605 0.000001342 -0.000003171 37 1 0.000000903 0.000000733 -0.000004419 38 1 -0.000000523 0.000001453 0.000001931 39 1 -0.000000268 0.000002609 0.000000463 40 1 0.000000405 -0.000002920 -0.000001023 41 1 -0.000000236 0.000002768 0.000000228 42 1 -0.000000318 -0.000004137 0.000003015 43 1 0.000000592 -0.000003373 -0.000001665 44 1 -0.000001399 0.000000434 0.000006152 45 1 0.000000404 -0.000001592 -0.000001362 46 1 -0.000000053 0.000002855 -0.000000534 47 1 0.000000150 0.000000368 -0.000000702 48 1 -0.000000342 0.000004853 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006152 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 0.000000559 RMS 0.000000071 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= 1.50D-11 DEPred=-1.80D-11 R=-8.36D-01 Trust test=-8.36D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.46639137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 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0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.776413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599744 2 9 0 -3.557550 -0.955314 1.729925 3 9 0 -6.923243 -0.957192 -1.512704 4 8 0 -0.782805 0.323106 -1.210243 5 7 0 -2.190555 1.985937 0.815608 6 7 0 1.565212 -1.041313 0.233663 7 7 0 -1.982729 2.729271 -0.292236 8 7 0 -3.806403 3.454596 0.811084 9 7 0 8.667106 0.760875 -1.745553 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542941 0.272740 12 6 0 -1.380973 0.814010 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935655 15 6 0 0.493458 -1.360919 0.887018 16 6 0 -3.929609 -0.773161 0.442977 17 6 0 -3.407211 -0.213257 -1.795953 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969106 0.133823 20 6 0 -4.733948 -0.399370 -2.159469 21 6 0 -3.286362 2.421584 1.449619 22 6 0 2.399050 -1.179715 2.382772 23 6 0 -5.637134 -0.774503 -1.182900 24 6 0 3.955790 -0.572925 0.480533 25 6 0 -2.976786 3.597031 -0.247054 26 6 0 5.120955 -0.528526 1.253777 27 6 0 4.037089 -0.265672 -0.881603 28 6 0 6.333034 -0.185152 0.687671 29 6 0 5.244469 0.078322 -1.459410 30 6 0 6.401148 0.120761 -0.675783 31 6 0 7.651177 0.474066 -1.265736 32 1 0 -1.516318 -1.984650 1.025791 33 1 0 -0.338654 1.115816 1.145265 34 1 0 -1.705262 0.377013 1.998952 35 1 0 -0.101526 -2.047635 -1.677065 36 1 0 -1.756191 -2.607056 -1.386141 37 1 0 -0.393820 -3.444335 -0.632725 38 1 0 -1.026854 1.259213 -1.300683 39 1 0 -2.679467 0.074671 -2.539640 40 1 0 -5.971751 -1.258843 0.891603 41 1 0 -5.066912 -0.258234 -3.176689 42 1 0 -3.653789 1.967922 2.354806 43 1 0 3.073762 -1.158450 3.221041 44 1 0 -3.098802 4.356372 -1.001093 45 1 0 5.085981 -0.768460 2.306850 46 1 0 3.137380 -0.300082 -1.477295 47 1 0 7.227810 -0.154515 1.292080 48 1 0 5.298370 0.314768 -2.512197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039982 2.975036 0.000000 6 N 2.557699 5.337498 8.666646 3.075661 4.858877 7 N 5.852259 4.488359 6.283967 2.841159 1.350206 8 N 7.008601 4.511486 5.880354 4.799389 2.183562 9 N 9.328481 12.824447 15.686458 9.475179 11.222706 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883948 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664837 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785893 3.399346 5.780864 4.212632 1.338862 22 C 1.710311 5.996469 10.105909 5.029157 5.791531 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666154 25 C 6.972016 4.996957 6.157706 4.057077 2.083995 26 C 4.692372 8.702029 12.365269 6.453763 7.744204 27 C 4.963143 8.060659 11.000245 4.866831 6.836214 28 C 6.063410 9.975123 13.459813 7.382111 8.796679 29 C 6.277319 9.418906 12.211812 6.037387 8.005891 30 C 6.748412 10.301506 13.394097 7.206648 8.917426 31 C 8.171194 11.689853 14.646612 8.435516 10.172386 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236821 3.872041 7.397228 2.524694 2.072516 34 H 3.184690 2.297486 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910276 2.510474 5.181425 36 H 4.820698 3.960178 5.425541 3.092615 5.111943 37 H 3.909474 4.667604 7.042274 3.831246 5.900321 38 H 5.131433 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648165 2.990827 5.848356 4.863902 2.123795 43 H 2.442501 6.799926 11.062955 6.058415 6.586829 44 H 7.925241 5.990235 6.566739 4.655623 3.121583 45 H 4.421343 8.664779 12.603416 6.928500 7.922026 46 H 4.892426 7.452360 10.082122 3.978383 6.234595 47 H 6.760321 10.823907 14.448647 8.405932 9.670272 48 H 7.097918 9.901314 12.328208 6.218991 8.363677 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028575 2.251488 0.000000 9 N 7.589603 10.927291 13.014644 0.000000 10 C 3.206185 2.955333 4.401936 10.344254 0.000000 11 C 2.479799 4.452502 5.824842 10.010200 1.553488 12 C 3.578354 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281027 4.147205 11.760416 1.526419 14 C 2.980716 5.377094 6.881294 10.012140 2.539395 15 C 1.295252 4.924612 6.456297 8.845391 2.526145 16 C 5.505341 4.074053 4.245540 12.877117 2.557947 17 C 5.434152 3.598442 4.517648 12.113653 2.540579 18 C 1.375804 6.064860 7.816864 6.845027 4.389816 19 C 6.826868 4.960200 4.705565 14.159954 3.846170 20 C 6.768943 4.565541 4.953542 13.457553 3.829731 21 C 6.083418 2.197314 1.321092 12.484089 3.520768 22 C 2.309352 6.452583 7.902828 7.752256 4.739252 23 C 7.345178 5.140467 5.021238 14.397404 4.310279 24 C 2.448508 6.838689 8.751104 5.378752 5.505910 25 C 6.509614 1.320303 1.352112 12.077645 4.057656 26 C 3.734553 7.966537 9.785650 4.820137 6.773422 27 C 2.820570 6.749462 8.844543 4.820504 5.594724 28 C 4.865311 8.866001 10.773633 3.501919 7.877852 29 C 4.202025 7.786027 9.923339 3.501742 6.886308 30 C 5.056064 8.788676 10.840633 2.586256 7.930889 31 C 6.448530 9.942122 12.019687 1.159566 9.250677 32 H 3.318611 4.916888 5.905590 10.905062 2.132821 33 H 3.018101 2.715258 4.196052 9.465016 2.150614 34 H 3.977926 3.295398 3.911182 11.034250 2.194112 35 H 2.727927 5.317472 7.084599 9.207677 2.809729 36 H 4.013358 5.452003 6.765707 10.959802 2.750793 37 H 3.219154 6.383885 7.831064 10.050997 3.485419 38 H 3.790177 2.022803 4.123731 9.716949 1.926986 39 H 5.191717 3.547277 4.890934 11.395006 2.708223 40 H 7.568753 5.763578 5.187652 15.010995 4.704393 41 H 7.498585 5.172759 5.592523 13.845937 4.699424 42 H 6.386917 3.221634 2.148621 13.041256 3.915786 43 H 3.348711 7.281867 8.626979 7.722458 5.747006 44 H 7.239658 2.096558 2.144267 12.325519 4.891235 45 H 4.094920 8.303977 9.957209 5.620078 7.044813 46 H 2.438957 6.066041 8.218905 5.636973 4.839095 47 H 5.828522 9.780608 11.619419 3.483780 8.844219 48 H 4.828578 7.985765 10.188209 3.483552 7.230015 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400776 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432145 5.994418 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429278 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289874 3.574060 25 C 5.581897 3.464031 3.998315 6.491622 6.157109 26 C 6.148110 6.641921 8.275843 6.581949 4.716049 27 C 5.193733 5.855756 7.017967 5.293055 4.109125 28 C 7.334763 7.787339 9.377852 7.640417 5.960101 29 C 6.552106 7.126274 8.283909 6.557423 5.490833 30 C 7.512359 8.003375 9.385781 7.633684 6.287966 31 C 8.884061 9.332904 10.683618 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944656 2.859095 3.758289 6.230446 5.516815 43 H 4.933402 5.329778 7.130538 5.814572 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334657 6.773553 8.533610 6.910624 4.843366 46 H 4.539869 5.300303 6.186469 4.506408 3.702117 47 H 8.272127 8.666209 10.353241 8.623486 6.853537 48 H 7.012098 7.590884 8.540867 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410789 4.182192 6.836699 4.138295 4.804040 22 C 6.631743 7.218618 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525770 4.135535 7.347488 5.119592 4.766149 26 C 9.090102 9.062553 2.502867 10.451025 10.430054 27 C 8.091992 7.500426 2.474437 9.379333 8.864644 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407859 8.663131 3.750576 10.676647 10.014343 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772420 11.092407 5.685472 13.067289 12.448011 32 H 2.762490 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440121 5.704004 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557750 3.782411 4.045056 5.572971 4.940528 36 H 3.381211 2.936679 5.318397 4.156159 3.786680 37 H 4.560056 4.568752 4.300786 5.513561 5.517198 38 H 3.949289 2.842457 4.895572 4.994732 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353312 4.695439 7.065957 4.017532 5.210518 43 H 7.544090 8.250250 2.210294 8.889737 9.512435 44 H 5.393300 4.648487 8.085408 5.858487 5.160681 45 H 9.206243 9.448574 2.733140 10.574161 10.794222 46 H 7.338500 6.552919 2.660272 8.577203 7.901456 47 H 11.206770 11.074433 4.640910 12.568377 12.452180 48 H 9.750499 8.750940 4.615154 10.960858 10.063886 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761434 8.801049 0.000000 24 C 7.896517 2.531827 9.738164 0.000000 25 C 2.087154 7.657212 5.202266 8.122717 0.000000 26 C 8.912041 3.017854 11.033331 1.399103 9.211195 27 C 8.141798 3.764942 9.692280 1.398724 8.032283 28 C 9.995420 4.397584 12.129769 2.417553 10.092144 29 C 9.312809 4.943827 10.918473 2.418304 9.024420 30 C 10.181305 5.202190 12.082173 2.792497 10.010690 31 C 11.436597 6.605410 13.347097 4.219186 11.124038 32 H 4.767345 4.221306 4.829482 5.677520 5.908322 33 H 3.238309 3.780993 6.088313 4.662184 3.880041 34 H 2.642331 4.406370 5.187465 5.937633 4.126722 35 H 6.316110 4.846488 5.701581 4.826159 6.494175 36 H 5.972451 5.788613 4.296659 6.344201 6.424801 37 H 6.863815 4.692744 5.909573 5.329488 7.510080 38 H 3.744415 5.590440 5.040294 5.599660 3.221453 39 H 4.668031 7.182963 3.362981 7.318979 4.213238 40 H 4.590015 8.502950 2.156412 9.959695 5.817720 41 H 5.635113 9.354000 2.137026 9.740813 5.273941 42 H 1.077114 6.822408 4.895909 8.238597 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441056 44 H 3.128030 8.504421 5.727308 8.732723 1.077061 45 H 9.000409 2.719282 11.276684 2.156618 9.517781 46 H 7.565629 4.027282 8.792260 2.139469 7.354183 47 H 10.826307 5.055449 13.115514 3.397027 10.980747 48 H 9.686706 5.882198 11.069724 3.398080 9.185986 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702891 5.016357 6.812733 6.247559 7.052041 34 H 6.926220 6.456411 8.163926 7.768413 8.540126 35 H 6.178336 4.575619 7.103828 5.757320 6.927429 36 H 7.654058 6.268871 8.694934 7.498391 8.630630 37 H 6.517175 5.458828 7.590538 6.699465 7.673549 38 H 6.893245 5.305131 7.759361 6.383509 7.540675 39 H 8.694851 6.926546 9.576440 7.997229 9.270041 40 H 11.122619 10.213106 12.353223 11.537715 12.547854 41 H 11.112817 9.388840 12.037332 10.458819 11.743703 42 H 9.189159 8.637875 10.351410 9.863966 10.662937 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824004 8.502853 10.603626 9.387328 10.406502 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370315 3.318743 0.000000 34 H 9.910124 2.561288 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478176 4.894821 4.821650 1.768291 38 H 8.713547 4.021779 2.544964 3.482256 3.454438 39 H 10.416552 4.278553 4.487975 4.651807 3.448767 40 H 13.901124 4.516158 6.118426 4.701615 6.455989 41 H 12.881684 5.766114 6.551620 6.204151 5.486883 42 H 11.964204 4.685924 3.630315 2.540547 6.708149 43 H 6.614303 5.154664 4.596272 5.166258 5.904621 44 H 11.432602 6.842593 4.767229 5.174700 7.102951 45 H 4.570280 6.834514 5.858877 6.894048 6.664691 46 H 4.584586 5.546180 4.578799 5.999494 3.685697 47 H 2.667728 8.937565 7.673765 8.976746 8.131352 48 H 2.667348 8.015276 6.767182 8.330978 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977624 6.181688 5.966468 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206931 6.988939 4.556935 5.337538 4.233902 43 H 6.830303 5.665766 6.565526 8.234420 9.341181 44 H 7.102126 8.264603 3.738331 4.569019 6.585346 45 H 7.989615 6.769758 7.381903 9.192471 11.158712 46 H 5.410867 4.803020 4.450105 5.924923 9.460823 47 H 9.690206 8.521562 8.767013 10.624911 13.251729 48 H 7.718283 7.075613 6.509086 7.981496 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392877 7.468902 0.000000 44 H 5.468205 4.156292 9.291944 0.000000 45 H 11.550358 9.158257 2.244296 10.207696 0.000000 46 H 8.378549 8.120887 4.776526 7.797390 4.282076 47 H 13.082081 11.137473 4.688805 11.499811 2.448288 48 H 10.402353 10.322877 6.323707 9.440895 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006577888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608416366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000573 -0.000002855 -0.000002016 2 9 0.000000427 -0.000003353 -0.000000753 3 9 0.000000096 0.000000010 -0.000000538 4 8 -0.000000235 0.000001481 0.000000633 5 7 -0.000000539 -0.000001834 0.000002668 6 7 0.000000280 0.000000262 -0.000001343 7 7 -0.000000345 0.000000381 0.000004543 8 7 -0.000000147 -0.000001121 0.000005705 9 7 -0.000000416 0.000004821 0.000000389 10 6 -0.000000028 -0.000000287 0.000000084 11 6 0.000000477 -0.000000663 -0.000001847 12 6 -0.000000100 -0.000001790 0.000001372 13 6 0.000000072 -0.000000206 -0.000000155 14 6 0.000000560 0.000001021 -0.000003067 15 6 0.000000419 -0.000001345 -0.000001794 16 6 0.000000295 -0.000001688 -0.000000629 17 6 -0.000000138 0.000001391 0.000000163 18 6 0.000000383 -0.000000420 -0.000001239 19 6 0.000000145 -0.000001710 -0.000000757 20 6 -0.000000081 0.000001500 0.000000038 21 6 -0.000000956 -0.000003304 0.000003268 22 6 0.000000633 -0.000002829 -0.000001762 23 6 0.000000144 -0.000000054 -0.000000346 24 6 0.000000095 0.000000516 -0.000000989 25 6 -0.000002007 -0.000001687 0.000004432 26 6 0.000000264 -0.000000202 -0.000001076 27 6 -0.000000058 0.000002320 -0.000000492 28 6 0.000000093 0.000000905 -0.000000734 29 6 -0.000000157 0.000003464 -0.000000240 30 6 -0.000000110 0.000002719 -0.000000168 31 6 -0.000000244 0.000003900 0.000000035 32 1 0.000000622 -0.000001800 -0.000002361 33 1 -0.000000241 -0.000001654 0.000001658 34 1 0.000000014 -0.000003172 0.000000804 35 1 0.000000420 0.000002206 -0.000002603 36 1 0.000000596 0.000001323 -0.000003202 37 1 0.000000916 0.000000711 -0.000004424 38 1 -0.000000489 0.000001404 0.000001864 39 1 -0.000000286 0.000002598 0.000000477 40 1 0.000000426 -0.000002914 -0.000001002 41 1 -0.000000238 0.000002759 0.000000250 42 1 -0.000000463 -0.000004265 0.000003145 43 1 0.000000596 -0.000003460 -0.000001712 44 1 -0.000001338 0.000000440 0.000006287 45 1 0.000000396 -0.000001634 -0.000001328 46 1 -0.000000096 0.000002880 -0.000000564 47 1 0.000000112 0.000000348 -0.000000740 48 1 -0.000000343 0.000004888 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000803 RMS 0.000000096 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= -1.00D-11 DEPred=-2.78D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.78652676D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Quartic linear search produced a step of -0.36591. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 -0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 -0.00000 0.00000 0.00000 2.17923 A39 2.07531 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0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 -0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 -0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09977 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.619374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564389 2.599735 2 9 0 -3.557545 -0.955315 1.729927 3 9 0 -6.923249 -0.957189 -1.512692 4 8 0 -0.782809 0.323107 -1.210248 5 7 0 -2.190551 1.985937 0.815608 6 7 0 1.565211 -1.041309 0.233659 7 7 0 -1.982724 2.729273 -0.292235 8 7 0 -3.806394 3.454601 0.811089 9 7 0 8.667109 0.760881 -1.745542 10 6 0 -1.503993 -0.181534 -0.113312 11 6 0 -0.863007 -1.542942 0.272733 12 6 0 -1.380970 0.814009 1.059727 13 6 0 -2.968605 -0.394063 -0.487072 14 6 0 -0.774513 -2.470665 -0.935666 15 6 0 0.493457 -1.360923 0.887011 16 6 0 -3.929608 -0.773160 0.442980 17 6 0 -3.407217 -0.213254 -1.795951 18 6 0 2.658375 -0.932556 1.061912 19 6 0 -5.260544 -0.969104 0.133830 20 6 0 -4.733955 -0.399367 -2.159463 21 6 0 -3.286357 2.421584 1.449620 22 6 0 2.399050 -1.179733 2.382766 23 6 0 -5.637139 -0.774500 -1.182891 24 6 0 3.955789 -0.572925 0.480533 25 6 0 -2.976784 3.597029 -0.247055 26 6 0 5.120948 -0.528499 1.253785 27 6 0 4.037096 -0.265696 -0.881608 28 6 0 6.333028 -0.185125 0.687681 29 6 0 5.244476 0.078300 -1.459413 30 6 0 6.401149 0.120763 -0.675777 31 6 0 7.651179 0.474071 -1.265728 32 1 0 -1.516319 -1.984653 1.025782 33 1 0 -0.338650 1.115813 1.145261 34 1 0 -1.705257 0.377011 1.998950 35 1 0 -0.101525 -2.047631 -1.677073 36 1 0 -1.756192 -2.607050 -1.386154 37 1 0 -0.393823 -3.444334 -0.632738 38 1 0 -1.026856 1.259215 -1.300685 39 1 0 -2.679475 0.074675 -2.539640 40 1 0 -5.971749 -1.258843 0.891612 41 1 0 -5.066923 -0.258229 -3.176681 42 1 0 -3.653782 1.967923 2.354809 43 1 0 3.073763 -1.158481 3.221035 44 1 0 -3.098800 4.356371 -1.001092 45 1 0 5.085970 -0.768412 2.306862 46 1 0 3.137391 -0.300125 -1.477306 47 1 0 7.227799 -0.154467 1.292097 48 1 0 5.298383 0.314727 -2.512203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724074 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941214 3.369809 6.039984 2.975035 0.000000 6 N 2.557699 5.337494 8.666647 3.075662 4.858871 7 N 5.852263 4.488361 6.283972 2.841157 1.350206 8 N 7.008605 4.511491 5.880359 4.799387 2.183563 9 N 9.328481 12.824444 15.686467 9.475185 11.222701 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344870 2.384911 3.809209 12 C 3.543380 2.883948 6.361709 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140886 6.358500 2.807245 4.993338 15 C 1.743265 4.157601 7.805710 2.977131 4.290742 16 C 5.210170 1.351978 3.580559 3.719853 3.282650 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251754 9.921528 4.310586 5.664834 19 C 6.520929 2.334078 2.340035 4.850409 4.315316 20 C 7.351548 4.101265 2.349997 4.127291 4.583626 21 C 5.785897 3.399348 5.780864 4.212630 1.338862 22 C 1.710311 5.996464 10.105908 5.029165 5.791535 23 C 7.462311 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626100 11.066801 5.110375 6.666149 25 C 6.972021 4.996957 6.157704 4.057072 2.083995 26 C 4.692371 8.702019 12.365268 6.453762 7.744185 27 C 4.963144 8.060661 11.000254 4.866845 6.836225 28 C 6.063410 9.975114 13.459814 7.382112 8.796662 29 C 6.277320 9.418908 12.211823 6.037399 8.005899 30 C 6.748413 10.301502 13.394103 7.206654 8.917422 31 C 8.171194 11.689850 14.646619 8.435522 10.172382 32 H 2.788437 2.392062 6.060893 3.296001 4.032908 33 H 3.236827 3.872040 7.397229 2.524694 2.072516 34 H 3.184692 2.297485 6.429553 3.339576 2.055346 35 H 4.386817 4.974422 6.910282 2.510473 5.181425 36 H 4.820697 3.960184 5.425544 3.092610 5.111942 37 H 3.909471 4.667605 7.042273 3.831245 5.900320 38 H 5.131439 4.526935 6.302764 0.971616 2.522104 39 H 6.390513 4.478960 4.486533 2.329452 3.892257 40 H 6.938958 2.573574 2.603272 5.817686 4.983155 41 H 8.298898 5.180632 2.589083 4.749573 5.408158 42 H 5.648168 2.990830 5.848355 4.863901 2.123796 43 H 2.442501 6.799921 11.062953 6.058425 6.586838 44 H 7.925246 5.990236 6.566739 4.655617 3.121582 45 H 4.421343 8.664764 12.603411 6.928495 7.921996 46 H 4.892427 7.452368 10.082136 3.978405 6.234621 47 H 6.760320 10.823895 14.448646 8.405930 9.670247 48 H 7.097918 9.901319 12.328223 6.219007 8.363695 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589603 10.927287 13.014637 0.000000 10 C 3.206184 2.955333 4.401937 10.344256 0.000000 11 C 2.479799 4.452502 5.824843 10.010202 1.553488 12 C 3.578348 2.420360 3.594055 10.432461 1.543457 13 C 4.636149 3.281029 4.147207 11.760420 1.526419 14 C 2.980719 5.377092 6.881295 10.012143 2.539395 15 C 1.295252 4.924611 6.456296 8.845392 2.526145 16 C 5.505339 4.074056 4.245544 12.877119 2.557947 17 C 5.434155 3.598445 4.517650 12.113663 2.540580 18 C 1.375804 6.064858 7.816860 6.845028 4.389817 19 C 6.826867 4.960205 4.705571 14.159958 3.846170 20 C 6.768945 4.565545 4.953546 13.457564 3.829731 21 C 6.083412 2.197314 1.321092 12.484083 3.520767 22 C 2.309352 6.452588 7.902832 7.752256 4.739256 23 C 7.345179 5.140471 5.021243 14.397412 4.310279 24 C 2.448509 6.838685 8.751098 5.378753 5.505911 25 C 6.509608 1.320303 1.352112 12.077642 4.057652 26 C 3.734554 7.966518 9.785628 4.820137 6.773417 27 C 2.820569 6.749476 8.844556 4.820504 5.594732 28 C 4.865312 8.865984 10.773612 3.501919 7.877848 29 C 4.202025 7.786038 9.923348 3.501742 6.886315 30 C 5.056064 8.788672 10.840627 2.586256 7.930891 31 C 6.448531 9.942118 12.019681 1.159566 9.250679 32 H 3.318611 4.916889 5.905592 10.905063 2.132821 33 H 3.018092 2.715257 4.196052 9.465010 2.150613 34 H 3.977920 3.295398 3.911182 11.034245 2.194113 35 H 2.727928 5.317471 7.084601 9.207680 2.809730 36 H 4.013360 5.452001 6.765708 10.959804 2.750792 37 H 3.219160 6.383883 7.831065 10.051003 3.485419 38 H 3.790177 2.022801 4.123729 9.716954 1.926986 39 H 5.191722 3.547278 4.890934 11.395018 2.708223 40 H 7.568751 5.763582 5.187658 15.010997 4.704393 41 H 7.498589 5.172763 5.592526 13.845951 4.699424 42 H 6.386912 3.221634 2.148621 13.041249 3.915786 43 H 3.348711 7.281878 8.626988 7.722458 5.747011 44 H 7.239652 2.096558 2.144267 12.325516 4.891232 45 H 4.094922 8.303946 9.957174 5.620078 7.044805 46 H 2.438956 6.066071 8.218934 5.636973 4.839111 47 H 5.828523 9.780582 11.619387 3.483780 8.844213 48 H 4.828578 7.985787 10.188230 3.483552 7.230025 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838856 4.483987 17 C 3.538436 3.649088 1.392205 3.573112 4.871416 18 C 3.659987 4.400773 5.861078 4.259203 2.213811 19 C 4.436994 4.368967 2.443190 4.850050 5.816299 20 C 4.712492 4.803954 2.431744 4.633049 6.126291 21 C 4.793241 2.523255 3.432144 5.994418 5.376884 22 C 3.901945 4.473699 6.137179 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155893 6.497122 24 C 4.919849 5.544371 6.993961 5.289876 3.574060 25 C 5.581894 3.464030 3.998311 6.491617 6.157107 26 C 6.148112 6.641907 8.275840 6.581957 4.716049 27 C 5.193734 5.855764 7.017976 5.293051 4.109125 28 C 7.334764 7.787326 9.377851 7.640424 5.960102 29 C 6.552107 7.126280 8.283917 6.557420 5.490833 30 C 7.512360 8.003371 9.385785 7.633686 6.287967 31 C 8.884063 9.332900 10.683622 8.931556 7.696393 32 H 1.090417 2.802138 2.632079 2.152617 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625512 34 H 2.715775 1.085481 2.893253 4.193747 3.015156 35 H 2.153209 4.161254 3.517178 1.086993 2.720313 36 H 2.163795 4.222175 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727180 38 H 3.217853 2.427994 2.676880 3.756184 3.736642 39 H 3.718290 3.897201 2.125170 3.560950 4.885733 40 H 5.153928 5.039864 3.415770 5.640809 6.466014 41 H 5.587651 5.716913 3.413998 5.323702 6.974766 42 H 4.944658 2.859096 3.758289 6.230447 5.516814 43 H 4.933401 5.329785 7.130540 5.814569 3.485201 44 H 6.436093 4.443675 4.779936 7.212143 7.011183 45 H 6.334659 6.773530 8.533603 6.910637 4.843368 46 H 4.539870 5.300322 6.186484 4.506397 3.702117 47 H 8.272128 8.666190 10.353237 8.623496 6.853538 48 H 7.012098 7.590897 8.540880 6.864688 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743603 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081342 2.420969 0.000000 21 C 3.410790 4.182190 6.836696 4.138295 4.804038 22 C 6.631741 7.218621 1.368577 7.985703 8.492383 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888029 7.715284 1.466499 9.231358 9.083576 25 C 4.525768 4.135530 7.347486 5.119591 4.766144 26 C 9.090096 9.062554 2.502867 10.451020 10.430056 27 C 8.091998 7.500438 2.474438 9.379339 8.864656 28 C 10.282381 10.051945 3.768524 11.633241 11.429359 29 C 9.407865 8.663144 3.750577 10.676654 10.014356 30 C 10.429539 9.877774 4.258803 11.740459 11.245551 31 C 11.772422 11.092416 5.685472 13.067292 12.448021 32 H 2.762488 3.830866 4.305378 3.980721 4.797093 33 H 4.117815 4.453454 3.631105 5.440121 5.704005 34 H 2.948165 4.200757 4.651268 4.234474 5.202708 35 H 4.557754 3.782416 4.045056 5.572977 4.940535 36 H 3.381216 2.936678 5.318398 4.156164 3.786680 37 H 4.560057 4.568751 4.300789 5.513561 5.517197 38 H 3.949289 2.842458 4.895576 4.994733 4.151021 39 H 3.343304 1.079622 6.517541 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837455 3.391507 1.079593 42 H 3.353313 4.695438 7.065953 4.017532 5.210517 43 H 7.544088 8.250254 2.210294 8.889734 9.512437 44 H 5.393299 4.648483 8.085406 5.858487 5.160678 45 H 9.206233 9.448571 2.733141 10.574152 10.794220 46 H 7.338511 6.552937 2.660273 8.577215 7.901473 47 H 11.206762 11.074433 4.640910 12.568370 12.452181 48 H 9.750509 8.750957 4.615154 10.960869 10.063904 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761433 8.801048 0.000000 24 C 7.896511 2.531826 9.738166 0.000000 25 C 2.087154 7.657219 5.202263 8.122714 0.000000 26 C 8.912021 3.017853 11.033329 1.399103 9.211177 27 C 8.141809 3.764943 9.692289 1.398723 8.032298 28 C 9.995401 4.397584 12.129769 2.417553 10.092127 29 C 9.312817 4.943828 10.918484 2.418305 9.024433 30 C 10.181300 5.202190 12.082179 2.792498 10.010688 31 C 11.436591 6.605410 13.347104 4.219186 11.124036 32 H 4.767347 4.221305 4.829479 5.677521 5.908320 33 H 3.238309 3.780999 6.088313 4.662178 3.880042 34 H 2.642332 4.406371 5.187464 5.937627 4.126722 35 H 6.316110 4.846485 5.701587 4.826160 6.494171 36 H 5.972451 5.788611 4.296662 6.344203 6.424794 37 H 6.863815 4.692741 5.909572 5.329493 7.510076 38 H 3.744412 5.590449 5.040295 5.599664 3.221448 39 H 4.668028 7.182969 3.362981 7.318987 4.213232 40 H 4.590016 8.502945 2.156412 9.959693 5.817720 41 H 5.635111 9.354003 2.137026 9.740820 5.273936 42 H 1.077115 6.822411 4.895908 8.238591 3.143566 43 H 7.510385 1.076282 9.768409 2.937890 8.441068 44 H 3.128030 8.504428 5.727308 8.732720 1.077061 45 H 9.000377 2.719280 11.276678 2.156618 9.517750 46 H 7.565655 4.027284 8.792275 2.139469 7.354214 47 H 10.826279 5.055448 13.115511 3.397027 10.980721 48 H 9.686725 5.882199 11.069739 3.398080 9.186010 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702872 5.016365 6.812716 6.247564 7.052035 34 H 6.926204 6.456416 8.163911 7.768417 8.540120 35 H 6.178343 4.575614 7.103835 5.757317 6.927431 36 H 7.654065 6.268867 8.694940 7.498388 8.630632 37 H 6.517190 5.458821 7.590552 6.699460 7.673554 38 H 6.893239 5.305148 7.759357 6.383523 7.540680 39 H 8.694855 6.926561 9.576446 7.997244 9.270052 40 H 11.122612 10.213111 12.353218 11.537720 12.547854 41 H 11.112821 9.388854 12.037338 10.458834 11.743715 42 H 9.189138 8.637884 10.351391 9.863973 10.662931 43 H 2.908250 4.307755 4.241239 5.305489 5.281393 44 H 9.823985 8.502869 10.603608 9.387343 10.406500 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370309 3.318745 0.000000 34 H 9.910118 2.561291 1.772633 0.000000 35 H 8.162880 3.051399 4.246078 4.686576 0.000000 36 H 9.899820 2.502469 4.719872 4.512886 1.770736 37 H 8.970878 2.478175 4.894820 4.821651 1.768291 38 H 8.713552 4.021779 2.544964 3.482256 3.454438 39 H 10.416564 4.278551 4.487976 4.651807 3.448773 40 H 13.901125 4.516156 6.118426 4.701614 6.455994 41 H 12.881697 5.766110 6.551621 6.204150 5.486889 42 H 11.964198 4.685928 3.630316 2.540548 6.708150 43 H 6.614303 5.154662 4.596282 5.166261 5.904617 44 H 11.432600 6.842591 4.767229 5.174700 7.102947 45 H 4.570280 6.834517 5.858850 6.894024 6.664701 46 H 4.584586 5.546179 4.578821 5.999509 3.685684 47 H 2.667728 8.937567 7.673743 8.976726 8.131361 48 H 2.667348 8.015276 6.767194 8.330987 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935383 4.792730 0.000000 39 H 3.061801 4.609111 2.381028 0.000000 40 H 4.977630 6.181688 5.966469 4.938707 0.000000 41 H 4.436652 6.201675 4.705755 2.493301 4.286134 42 H 6.206934 6.988941 4.556933 5.337536 4.233903 43 H 6.830300 5.665760 6.565538 8.234427 9.341176 44 H 7.102119 8.264598 3.738325 4.569013 6.585347 45 H 7.989626 6.769781 7.381891 9.192471 11.158701 46 H 5.410856 4.803002 4.450134 5.924944 9.460832 47 H 9.690216 8.521581 8.767004 10.624914 13.251721 48 H 7.718276 7.075602 6.509108 7.981516 11.877624 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392881 7.468909 0.000000 44 H 5.468201 4.156292 9.291957 0.000000 45 H 11.550357 9.158225 2.244291 10.207664 0.000000 46 H 8.378568 8.120910 4.776529 7.797423 4.282076 47 H 13.082084 11.137446 4.688802 11.499784 2.448287 48 H 10.402373 10.322892 6.323708 9.440922 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005457323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607295843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000003275 -0.000001996 2 9 0.000000394 -0.000003353 -0.000000815 3 9 0.000000098 0.000000015 -0.000000545 4 8 -0.000000224 0.000001388 0.000000630 5 7 -0.000000628 -0.000001743 0.000003001 6 7 0.000000230 0.000000103 -0.000001414 7 7 -0.000001137 -0.000000473 0.000003717 8 7 -0.000001215 -0.000002522 0.000004804 9 7 -0.000000376 0.000004827 0.000000359 10 6 0.000000013 -0.000000291 0.000000031 11 6 0.000000458 -0.000000613 -0.000001857 12 6 -0.000000079 -0.000001819 0.000001381 13 6 0.000000033 -0.000000212 -0.000000104 14 6 0.000000615 0.000001014 -0.000003087 15 6 0.000000511 -0.000001074 -0.000001767 16 6 0.000000284 -0.000001684 -0.000000578 17 6 -0.000000131 0.000001391 0.000000147 18 6 0.000000342 -0.000000729 -0.000001355 19 6 0.000000212 -0.000001708 -0.000000723 20 6 -0.000000075 0.000001513 0.000000010 21 6 -0.000000361 -0.000002760 0.000003846 22 6 0.000000473 -0.000002402 -0.000001610 23 6 0.000000110 -0.000000069 -0.000000345 24 6 0.000000176 0.000000524 -0.000000998 25 6 -0.000000710 -0.000000043 0.000005472 26 6 0.000000300 -0.000000269 -0.000001027 27 6 -0.000000033 0.000002434 -0.000000606 28 6 0.000000083 0.000000937 -0.000000808 29 6 -0.000000056 0.000003456 -0.000000158 30 6 -0.000000055 0.000002765 -0.000000319 31 6 -0.000000473 0.000003829 0.000000175 32 1 0.000000634 -0.000001789 -0.000002357 33 1 -0.000000246 -0.000001630 0.000001669 34 1 0.000000028 -0.000003174 0.000000769 35 1 0.000000397 0.000002193 -0.000002577 36 1 0.000000598 0.000001327 -0.000003182 37 1 0.000000916 0.000000721 -0.000004428 38 1 -0.000000519 0.000001446 0.000001888 39 1 -0.000000264 0.000002612 0.000000468 40 1 0.000000428 -0.000002917 -0.000001005 41 1 -0.000000245 0.000002764 0.000000243 42 1 -0.000000398 -0.000004204 0.000003039 43 1 0.000000592 -0.000003388 -0.000001681 44 1 -0.000001397 0.000000442 0.000006186 45 1 0.000000388 -0.000001641 -0.000001340 46 1 -0.000000096 0.000002869 -0.000000544 47 1 0.000000121 0.000000333 -0.000000715 48 1 -0.000000363 0.000004879 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 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 0.000000307 RMS 0.000000044 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.32D-11 DEPred=-1.62D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.83086571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 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0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.718861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564366 2.599758 2 9 0 -3.557556 -0.955297 1.729928 3 9 0 -6.923238 -0.957200 -1.512713 4 8 0 -0.782800 0.323092 -1.210241 5 7 0 -2.190553 1.985939 0.815593 6 7 0 1.565210 -1.041312 0.233675 7 7 0 -1.982724 2.729264 -0.292258 8 7 0 -3.806389 3.454612 0.811062 9 7 0 8.667089 0.760897 -1.745562 10 6 0 -1.503990 -0.181539 -0.113305 11 6 0 -0.863007 -1.542944 0.272756 12 6 0 -1.380973 0.814014 1.059726 13 6 0 -2.968600 -0.394070 -0.487073 14 6 0 -0.774514 -2.470682 -0.935631 15 6 0 0.493457 -1.360918 0.887032 16 6 0 -3.929610 -0.773155 0.442977 17 6 0 -3.407203 -0.213275 -1.795957 18 6 0 2.658376 -0.932553 1.061924 19 6 0 -5.260544 -0.969101 0.133821 20 6 0 -4.733939 -0.399390 -2.159475 21 6 0 -3.286355 2.421599 1.449603 22 6 0 2.399053 -1.179714 2.382781 23 6 0 -5.637130 -0.774510 -1.182905 24 6 0 3.955787 -0.572923 0.480537 25 6 0 -2.976777 3.597030 -0.247081 26 6 0 5.120968 -0.528599 1.253761 27 6 0 4.037066 -0.265592 -0.881582 28 6 0 6.333044 -0.185221 0.687651 29 6 0 5.244442 0.078409 -1.459393 30 6 0 6.401138 0.120773 -0.675785 31 6 0 7.651163 0.474084 -1.265743 32 1 0 -1.516320 -1.984644 1.025811 33 1 0 -0.338654 1.115819 1.145262 34 1 0 -1.705266 0.377024 1.998950 35 1 0 -0.101531 -2.047656 -1.677046 36 1 0 -1.756194 -2.607076 -1.386114 37 1 0 -0.393821 -3.444346 -0.632691 38 1 0 -1.026849 1.259199 -1.300691 39 1 0 -2.679455 0.074644 -2.539644 40 1 0 -5.971754 -1.258829 0.891601 41 1 0 -5.066899 -0.258263 -3.176697 42 1 0 -3.653783 1.967946 2.354794 43 1 0 3.073767 -1.158445 3.221049 44 1 0 -3.098789 4.356366 -1.001125 45 1 0 5.086010 -0.768602 2.306818 46 1 0 3.137343 -0.299945 -1.477258 47 1 0 7.227833 -0.154643 1.292043 48 1 0 5.298328 0.314917 -2.512166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724086 4.673601 0.000000 4 O 4.518638 4.240065 6.279778 0.000000 5 N 4.941217 3.369804 6.039981 2.975035 0.000000 6 N 2.557699 5.337499 8.666642 3.075653 4.858872 7 N 5.852265 4.488354 6.283964 2.841158 1.350206 8 N 7.008607 4.511489 5.880370 4.799393 2.183562 9 N 9.328481 12.824442 15.686439 9.475159 11.222684 10 C 3.786650 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445141 13 C 4.970099 2.361554 4.124101 2.411435 2.822541 14 C 3.954062 4.140883 6.358495 2.807250 4.993338 15 C 1.743266 4.157609 7.805712 2.977126 4.290743 16 C 5.210182 1.351978 3.580559 3.719853 3.282645 17 C 6.197017 3.606254 3.605018 2.741941 3.624495 18 C 2.533469 6.251764 9.921526 4.310576 5.664838 19 C 6.520942 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101264 2.349997 4.127290 4.583626 21 C 5.785901 3.399347 5.780874 4.212635 1.338861 22 C 1.710312 5.996479 10.105914 5.029158 5.791540 23 C 7.462321 3.583561 1.340232 4.976946 4.846954 24 C 3.971400 7.626107 11.066792 5.110360 6.666148 25 C 6.972022 4.996955 6.157710 4.057078 2.083995 26 C 4.692374 8.702045 12.365273 6.453771 7.744240 27 C 4.963141 8.060642 11.000223 4.866793 6.836156 28 C 6.063411 9.975135 13.459813 7.382114 8.796705 29 C 6.277317 9.418890 12.211788 6.037350 8.005835 30 C 6.748412 10.301503 13.394083 7.206631 8.917411 31 C 8.171193 11.689848 14.646595 8.435497 10.172367 32 H 2.788440 2.392066 6.060900 3.296002 4.032904 33 H 3.236825 3.872039 7.397228 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339575 2.055346 35 H 4.386820 4.974418 6.910267 2.510474 5.181424 36 H 4.820696 3.960176 5.425537 3.092622 5.111943 37 H 3.909468 4.667607 7.042274 3.831248 5.900320 38 H 5.131437 4.526933 6.302760 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329450 3.892260 40 H 6.938974 2.573573 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749571 5.408159 42 H 5.648173 2.990831 5.848369 4.863905 2.123795 43 H 2.442502 6.799937 11.062961 6.058415 6.586838 44 H 7.925247 5.990233 6.566743 4.655624 3.121583 45 H 4.421346 8.664808 12.603429 6.928523 7.922098 46 H 4.892421 7.452328 10.082090 3.978315 6.234494 47 H 6.760324 10.823927 14.448653 8.405945 9.670321 48 H 7.097915 9.901287 12.328173 6.218938 8.363590 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589600 10.927263 13.014610 0.000000 10 C 3.206180 2.955332 4.401942 10.344240 0.000000 11 C 2.479798 4.452501 5.824846 10.010196 1.553488 12 C 3.578350 2.420361 3.594055 10.432450 1.543457 13 C 4.636144 3.281024 4.147216 11.760400 1.526419 14 C 2.980718 5.377093 6.881301 10.012141 2.539395 15 C 1.295252 4.924611 6.456298 8.845389 2.526144 16 C 5.505339 4.074049 4.245548 12.877106 2.557947 17 C 5.434145 3.598442 4.517664 12.113632 2.540579 18 C 1.375804 6.064859 7.816862 6.845026 4.389814 19 C 6.826866 4.960196 4.705577 14.159941 3.846170 20 C 6.768936 4.565540 4.953561 13.457531 3.829731 21 C 6.083413 2.197314 1.321092 12.484064 3.520772 22 C 2.309352 6.452590 7.902834 7.752256 4.739256 23 C 7.345174 5.140464 5.021254 14.397386 4.310279 24 C 2.448507 6.838681 8.751095 5.378752 5.505905 25 C 6.509607 1.320303 1.352112 12.077612 4.057657 26 C 3.734551 7.966574 9.785687 4.820137 6.773433 27 C 2.820570 6.749395 8.844475 4.820504 5.594695 28 C 4.865309 8.866027 10.773658 3.501918 7.877858 29 C 4.202024 7.785960 9.923268 3.501742 6.886281 30 C 5.056062 8.788655 10.840609 2.586256 7.930878 31 C 6.448528 9.942097 12.019658 1.159566 9.250664 32 H 3.318611 4.916886 5.905594 10.905060 2.132821 33 H 3.018096 2.715260 4.196049 9.465001 2.150613 34 H 3.977925 3.295398 3.911182 11.034241 2.194112 35 H 2.727930 5.317470 7.084603 9.207679 2.809727 36 H 4.013360 5.452005 6.765718 10.959803 2.750796 37 H 3.219156 6.383884 7.831071 10.051002 3.485419 38 H 3.790171 2.022802 4.123734 9.716926 1.926986 39 H 5.191708 3.547279 4.890950 11.394980 2.708223 40 H 7.568752 5.763573 5.187660 15.010985 4.704393 41 H 7.498578 5.172760 5.592544 13.845912 4.699423 42 H 6.386914 3.221634 2.148621 13.041234 3.915790 43 H 3.348711 7.281875 8.626985 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325481 4.891237 45 H 4.094915 8.304051 9.957288 5.620078 7.044838 46 H 2.438958 6.065923 8.218791 5.636973 4.839045 47 H 5.828519 9.780660 11.619472 3.483779 8.844233 48 H 4.828578 7.985661 10.188101 3.483552 7.229974 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838852 4.483991 17 C 3.538435 3.649089 1.392206 3.573107 4.871413 18 C 3.659986 4.400777 5.861076 4.259202 2.213810 19 C 4.436996 4.368967 2.443190 4.850045 5.816303 20 C 4.712491 4.803954 2.431744 4.633043 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376886 22 C 3.901946 4.473704 6.137182 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155887 6.497123 24 C 4.919846 5.544372 6.993954 5.289874 3.574059 25 C 5.581898 3.464031 3.998318 6.491624 6.157109 26 C 6.148108 6.641950 8.275851 6.581932 4.716047 27 C 5.193731 5.855712 7.017941 5.293075 4.109124 28 C 7.334760 7.787359 9.377855 7.640403 5.960100 29 C 6.552104 7.126233 8.283882 6.557440 5.490831 30 C 7.512356 8.003364 9.385769 7.633684 6.287964 31 C 8.884058 9.332890 10.683604 8.931554 7.696390 32 H 1.090417 2.802134 2.632083 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169302 2.625514 34 H 2.715773 1.085481 2.893253 4.193745 3.015160 35 H 2.153209 4.161255 3.517168 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217853 2.427995 2.676877 3.756188 3.736640 39 H 3.718288 3.897202 2.125170 3.560947 4.885726 40 H 5.153929 5.039863 3.415770 5.640804 6.466019 41 H 5.587651 5.716914 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758298 6.230450 5.516817 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436097 4.443676 4.779942 7.212151 7.011185 45 H 6.334653 6.773610 8.533631 6.910593 4.843364 46 H 4.539867 5.300223 6.186426 4.506449 3.702116 47 H 8.272123 8.666246 10.353252 8.623464 6.853536 48 H 7.012095 7.590821 8.540829 6.864723 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743596 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081335 2.420969 0.000000 21 C 3.410795 4.182202 6.836699 4.138302 4.804052 22 C 6.631750 7.218619 1.368577 7.985713 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715270 1.466499 9.231355 9.083562 25 C 4.525769 4.135542 7.347486 5.119593 4.766155 26 C 9.090113 9.062555 2.502867 10.451034 10.430056 27 C 8.091971 7.500397 2.474437 9.379313 8.864617 28 C 10.282392 10.051940 3.768524 11.633249 11.429352 29 C 9.407837 8.663101 3.750576 10.676626 10.014314 30 C 10.429529 9.877748 4.258802 11.740448 11.245525 31 C 11.772410 11.092387 5.685471 13.067278 12.447990 32 H 2.762493 3.830869 4.305379 3.980727 4.797098 33 H 4.117814 4.453454 3.631110 5.440120 5.704005 34 H 2.948164 4.200757 4.651277 4.234474 5.202709 35 H 4.557745 3.782402 4.045058 5.572965 4.940519 36 H 3.381209 2.936679 5.318397 4.156156 3.786677 37 H 4.560058 4.568750 4.300782 5.513563 5.517196 38 H 3.949286 2.842455 4.895569 4.994729 4.151017 39 H 3.343303 1.079622 6.517528 3.859901 2.142461 40 H 2.146508 3.859155 8.637975 1.078886 3.402924 41 H 3.828914 2.159412 8.837445 3.391506 1.079593 42 H 3.353321 4.695451 7.065958 4.017543 5.210532 43 H 7.544098 8.250252 2.210294 8.889745 9.512437 44 H 5.393300 4.648494 8.085405 5.858488 5.160688 45 H 9.206266 9.448588 2.733140 10.574181 10.794234 46 H 7.338464 6.552874 2.660271 8.577170 7.901417 47 H 11.206784 11.074438 4.640910 12.568389 12.452183 48 H 9.750467 8.750897 4.615153 10.960827 10.063846 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761444 8.801053 0.000000 24 C 7.896510 2.531827 9.738158 0.000000 25 C 2.087154 7.657219 5.202269 8.122707 0.000000 26 C 8.912077 3.017857 11.033335 1.399102 9.211233 27 C 8.141739 3.764940 9.692257 1.398723 8.032212 28 C 9.995445 4.397587 12.129769 2.417553 10.092170 29 C 9.312749 4.943826 10.918449 2.418304 9.024347 30 C 10.181287 5.202190 12.082160 2.792497 10.010666 31 C 11.436574 6.605410 13.347081 4.219185 11.124009 32 H 4.767347 4.221306 4.829485 5.677520 5.908322 33 H 3.238306 3.781001 6.088313 4.662181 3.880041 34 H 2.642331 4.406381 5.187465 5.937634 4.126722 35 H 6.316112 4.846487 5.701573 4.826160 6.494176 36 H 5.972457 5.788611 4.296656 6.344201 6.424807 37 H 6.863819 4.692737 5.909573 5.329487 7.510082 38 H 3.744417 5.590444 5.040291 5.599652 3.221454 39 H 4.668042 7.182961 3.362981 7.318967 4.213247 40 H 4.590020 8.502958 2.156413 9.959694 5.817719 41 H 5.635126 9.354000 2.137026 9.740803 5.273950 42 H 1.077114 6.822417 4.895921 8.238593 3.143566 43 H 7.510385 1.076282 9.768415 2.937890 8.441063 44 H 3.128030 8.504427 5.727312 8.732712 1.077061 45 H 9.000484 2.719287 11.276699 2.156617 9.517861 46 H 7.565528 4.027278 8.792225 2.139469 7.354061 47 H 10.826357 5.055453 13.115520 3.397027 10.980802 48 H 9.686615 5.882195 11.069689 3.398080 9.185871 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492685 8.367458 33 H 5.702925 5.016305 6.812757 6.247512 7.052030 34 H 6.926250 6.456376 8.163948 7.768381 8.540120 35 H 6.178321 4.575642 7.103816 5.757338 6.927431 36 H 7.654043 6.268889 8.694921 7.498407 8.630631 37 H 6.517145 5.458863 7.590514 6.699496 7.673551 38 H 6.893265 5.305079 7.759373 6.383458 7.540656 39 H 8.694851 6.926513 9.576434 7.997194 9.270020 40 H 11.122630 10.213089 12.353230 11.537697 12.547847 41 H 11.112816 9.388812 12.037326 10.458788 11.743683 42 H 9.189193 8.637823 10.351435 9.863913 10.662922 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824043 8.502777 10.603652 9.387249 10.406474 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764185 0.000000 33 H 8.370301 3.318740 0.000000 34 H 9.910116 2.561284 1.772633 0.000000 35 H 8.162880 3.051399 4.246083 4.686575 0.000000 36 H 9.899819 2.502467 4.719876 4.512882 1.770736 37 H 8.970876 2.478178 4.894821 4.821649 1.768291 38 H 8.713525 4.021779 2.544967 3.482257 3.454438 39 H 10.416528 4.278553 4.487976 4.651808 3.448757 40 H 13.901115 4.516161 6.118425 4.701613 6.455984 41 H 12.881661 5.766115 6.551621 6.204151 5.486872 42 H 11.964185 4.685927 3.630313 2.540547 6.708151 43 H 6.614303 5.154665 4.596279 5.166270 5.904620 44 H 11.432568 6.842594 4.767229 5.174700 7.102952 45 H 4.570281 6.834508 5.858945 6.894104 6.664663 46 H 4.584586 5.546183 4.578707 5.999431 3.685744 47 H 2.667728 8.937561 7.673809 8.976784 8.131332 48 H 2.667347 8.015278 6.767111 8.330927 5.952952 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935393 4.792732 0.000000 39 H 3.061807 4.609109 2.381026 0.000000 40 H 4.977620 6.181691 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206937 6.988944 4.556937 5.337549 4.233911 43 H 6.830300 5.665759 6.565529 8.234419 9.341191 44 H 7.102133 8.264606 3.738332 4.569029 6.585344 45 H 7.989587 6.769702 7.381947 9.192481 11.158733 46 H 5.410903 4.803089 4.450011 5.924873 9.460793 47 H 9.690186 8.521523 8.767040 10.624912 13.251743 48 H 7.718310 7.075665 6.509009 7.981448 11.877586 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392878 7.468912 0.000000 44 H 5.468214 4.156292 9.291950 0.000000 45 H 11.550366 9.158329 2.244308 10.207778 0.000000 46 H 8.378510 8.120797 4.776521 7.797261 4.282076 47 H 13.082080 11.137522 4.688811 11.499868 2.448289 48 H 10.402310 10.322795 6.323703 9.440769 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010031223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611869745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000693 -0.000003334 -0.000002099 2 9 0.000000409 -0.000003315 -0.000000834 3 9 0.000000149 0.000000007 -0.000000492 4 8 -0.000000219 0.000001368 0.000000655 5 7 -0.000000415 -0.000001766 0.000002868 6 7 0.000000409 0.000000090 -0.000001412 7 7 -0.000000472 0.000000126 0.000004249 8 7 -0.000000686 -0.000001802 0.000005340 9 7 -0.000000384 0.000004827 0.000000358 10 6 0.000000048 -0.000000297 -0.000000036 11 6 0.000000402 -0.000000579 -0.000001833 12 6 -0.000000286 -0.000001763 0.000001299 13 6 0.000000035 -0.000000212 -0.000000165 14 6 0.000000592 0.000000980 -0.000003097 15 6 0.000000321 -0.000000987 -0.000001616 16 6 0.000000132 -0.000001795 -0.000000519 17 6 -0.000000104 0.000001403 0.000000173 18 6 0.000000325 -0.000000627 -0.000001324 19 6 0.000000381 -0.000001693 -0.000000615 20 6 -0.000000160 0.000001493 0.000000038 21 6 -0.000000792 -0.000002979 0.000003477 22 6 0.000000558 -0.000002450 -0.000001673 23 6 0.000000033 -0.000000036 -0.000000501 24 6 0.000000179 0.000000482 -0.000000961 25 6 -0.000001565 -0.000001078 0.000004898 26 6 0.000000238 -0.000000201 -0.000001028 27 6 -0.000000035 0.000002326 -0.000000612 28 6 0.000000107 0.000000896 -0.000000598 29 6 -0.000000271 0.000003443 -0.000000277 30 6 -0.000000137 0.000002727 -0.000000261 31 6 -0.000000227 0.000003907 0.000000060 32 1 0.000000633 -0.000001802 -0.000002409 33 1 -0.000000265 -0.000001624 0.000001646 34 1 0.000000047 -0.000003159 0.000000791 35 1 0.000000434 0.000002211 -0.000002604 36 1 0.000000605 0.000001342 -0.000003184 37 1 0.000000904 0.000000726 -0.000004413 38 1 -0.000000505 0.000001398 0.000001921 39 1 -0.000000297 0.000002594 0.000000474 40 1 0.000000390 -0.000002918 -0.000001028 41 1 -0.000000227 0.000002766 0.000000230 42 1 -0.000000374 -0.000004195 0.000003128 43 1 0.000000596 -0.000003408 -0.000001690 44 1 -0.000001342 0.000000413 0.000006244 45 1 0.000000410 -0.000001605 -0.000001353 46 1 -0.000000048 0.000002861 -0.000000544 47 1 0.000000122 0.000000376 -0.000000723 48 1 -0.000000337 0.000004863 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 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 0.000000339 RMS 0.000000046 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= 3.00D-11 DEPred=-3.72D-11 R=-8.07D-01 Trust test=-8.07D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.89063778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782198D-03 Quartic linear search produced a step of -0.78596. Iteration 1 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 0.00000 2.00369 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 0.00000 2.07362 A74 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 -0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00001 0.00000 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 -0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00000 0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 0.00000 1.30982 D8 3.02676 -0.00000 -0.00001 0.00000 -0.00001 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 -0.00000 0.00000 -0.00000 -1.01143 D11 1.06435 -0.00000 -0.00000 0.00000 -0.00000 1.06434 D12 3.13148 -0.00000 -0.00000 0.00000 -0.00000 3.13148 D13 1.97099 0.00000 -0.00001 0.00000 -0.00001 1.97098 D14 -2.23642 0.00000 -0.00001 0.00000 -0.00001 -2.23643 D15 -0.16929 -0.00000 -0.00001 0.00000 -0.00001 -0.16930 D16 -0.02083 -0.00000 -0.00000 0.00000 -0.00000 -0.02083 D17 3.12723 0.00000 0.00000 -0.00000 0.00000 3.12723 D18 -3.01608 -0.00000 0.00001 0.00000 0.00001 -3.01608 D19 0.13198 0.00000 0.00001 -0.00000 0.00001 0.13199 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13919 0.00000 -0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00385 0.00000 0.00001 -0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00000 0.00000 0.01706 D27 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D28 -0.00810 -0.00000 -0.00001 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92532 -0.00000 0.00001 0.00000 0.00001 -0.92532 D31 1.22947 -0.00000 0.00001 0.00000 0.00001 1.22948 D32 -3.00431 0.00000 0.00001 0.00000 0.00001 -3.00430 D33 -2.98648 0.00000 0.00001 0.00000 0.00001 -2.98647 D34 -0.83168 -0.00000 0.00001 0.00000 0.00001 -0.83167 D35 1.21772 0.00000 0.00001 0.00000 0.00001 1.21773 D36 1.16954 0.00000 0.00001 0.00000 0.00001 1.16955 D37 -2.95885 -0.00000 0.00001 0.00000 0.00001 -2.95884 D38 -0.90945 0.00000 0.00001 0.00000 0.00001 -0.90944 D39 1.28797 0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89834 0.00000 -0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 -0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 0.00000 -0.00000 0.00000 -0.00000 -0.85266 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 -0.00000 0.00000 -0.00000 -3.04002 D49 0.10125 -0.00000 -0.00000 0.00000 -0.00000 0.10125 D50 1.18376 0.00000 -0.00000 0.00000 -0.00000 1.18376 D51 -1.95815 0.00000 -0.00000 0.00000 -0.00000 -1.95815 D52 -0.93773 0.00000 -0.00000 0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 -0.00000 0.00000 -0.00000 2.20355 D54 1.12644 0.00000 0.00001 0.00000 0.00001 1.12644 D55 -0.97296 0.00000 0.00001 0.00000 0.00001 -0.97295 D56 -3.06702 0.00000 0.00001 0.00000 0.00001 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00001 -1.04234 D58 3.14144 0.00000 0.00000 0.00000 0.00001 3.14144 D59 1.04738 0.00000 0.00000 0.00000 0.00001 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00001 -3.11335 D61 1.07043 -0.00000 0.00001 0.00000 0.00001 1.07044 D62 -1.02363 -0.00000 0.00001 0.00000 0.00001 -1.02362 D63 1.84480 0.00000 -0.00000 0.00001 0.00001 1.84480 D64 -1.29077 -0.00000 -0.00000 0.00001 0.00000 -1.29077 D65 -2.27493 0.00000 -0.00000 0.00001 0.00001 -2.27492 D66 0.87268 -0.00000 -0.00000 0.00001 0.00000 0.87269 D67 -0.18640 0.00000 -0.00000 0.00001 0.00001 -0.18640 D68 2.96121 -0.00000 -0.00000 0.00001 0.00000 2.96122 D69 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13567 0.00000 0.00000 -0.00000 0.00000 -3.13567 D72 -0.00255 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 -0.00001 -0.00000 -0.00001 -3.13945 D87 -3.13990 0.00000 0.00000 0.00000 0.00001 -3.13989 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07014 -0.00000 -0.00007 -0.00001 -0.00008 -3.07023 D90 0.07115 -0.00000 -0.00007 -0.00001 -0.00008 0.07107 D91 0.07343 -0.00000 -0.00008 -0.00001 -0.00009 0.07334 D92 -3.06846 -0.00000 -0.00008 -0.00001 -0.00009 -3.06855 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 -0.00001 -0.00000 -0.00001 0.00737 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00001 -0.00000 -0.00001 -3.13393 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00001 0.00000 0.00001 3.13459 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.252724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564401 2.599735 2 9 0 -3.557544 -0.955306 1.729930 3 9 0 -6.923251 -0.957187 -1.512685 4 8 0 -0.782809 0.323099 -1.210253 5 7 0 -2.190544 1.985937 0.815600 6 7 0 1.565209 -1.041309 0.233661 7 7 0 -1.982719 2.729269 -0.292246 8 7 0 -3.806384 3.454606 0.811081 9 7 0 8.667102 0.760897 -1.745538 10 6 0 -1.503992 -0.181538 -0.113314 11 6 0 -0.863008 -1.542945 0.272734 12 6 0 -1.380965 0.814008 1.059721 13 6 0 -2.968605 -0.394065 -0.487072 14 6 0 -0.774515 -2.470671 -0.935662 15 6 0 0.493456 -1.360927 0.887012 16 6 0 -3.929608 -0.773156 0.442983 17 6 0 -3.407218 -0.213261 -1.795951 18 6 0 2.658373 -0.932559 1.061913 19 6 0 -5.260545 -0.969099 0.133835 20 6 0 -4.733957 -0.399373 -2.159461 21 6 0 -3.286346 2.421590 1.449615 22 6 0 2.399049 -1.179742 2.382767 23 6 0 -5.637140 -0.774500 -1.182886 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976774 3.597031 -0.247063 26 6 0 5.120949 -0.528515 1.253784 27 6 0 4.037089 -0.265675 -0.881601 28 6 0 6.333027 -0.185136 0.687680 29 6 0 5.244469 0.078325 -1.459405 30 6 0 6.401145 0.120773 -0.675774 31 6 0 7.651173 0.474084 -1.265724 32 1 0 -1.516321 -1.984653 1.025784 33 1 0 -0.338644 1.115811 1.145252 34 1 0 -1.705252 0.377015 1.998946 35 1 0 -0.101525 -2.047642 -1.677070 36 1 0 -1.756194 -2.607055 -1.386151 37 1 0 -0.393829 -3.444341 -0.632731 38 1 0 -1.026856 1.259207 -1.300694 39 1 0 -2.679477 0.074663 -2.539642 40 1 0 -5.971749 -1.258832 0.891619 41 1 0 -5.066925 -0.258239 -3.176679 42 1 0 -3.653770 1.967932 2.354805 43 1 0 3.073762 -1.158492 3.221035 44 1 0 -3.098790 4.356371 -1.001103 45 1 0 5.085973 -0.768444 2.306857 46 1 0 3.137382 -0.300092 -1.477296 47 1 0 7.227801 -0.154492 1.292092 48 1 0 5.298371 0.314769 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724074 4.673601 0.000000 4 O 4.518648 4.240064 6.279779 0.000000 5 N 4.941221 3.369807 6.039984 2.975035 0.000000 6 N 2.557699 5.337491 8.666646 3.075661 4.858864 7 N 5.852273 4.488359 6.283971 2.841157 1.350206 8 N 7.008612 4.511488 5.880363 4.799389 2.183562 9 N 9.328481 12.824438 15.686464 9.475179 11.222684 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344870 2.384911 3.809208 12 C 3.543388 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822543 14 C 3.954058 4.140889 6.358502 2.807244 4.993338 15 C 1.743265 4.157600 7.805709 2.977132 4.290741 16 C 5.210170 1.351978 3.580559 3.719853 3.282649 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251751 9.921527 4.310587 5.664830 19 C 6.520928 2.334078 2.340035 4.850408 4.315315 20 C 7.351549 4.101265 2.349997 4.127291 4.583628 21 C 5.785903 3.399346 5.780868 4.212631 1.338862 22 C 1.710311 5.996463 10.105907 5.029169 5.791537 23 C 7.462311 3.583561 1.340232 4.976947 4.846957 24 C 3.971400 7.626096 11.066799 5.110373 6.666140 25 C 6.972029 4.996956 6.157709 4.057074 2.083995 26 C 4.692372 8.702017 12.365268 6.453765 7.744185 27 C 4.963144 8.060653 11.000251 4.866835 6.836202 28 C 6.063410 9.975111 13.459814 7.382112 8.796658 29 C 6.277320 9.418900 12.211819 6.037389 8.005876 30 C 6.748412 10.301497 13.394101 7.206650 8.917407 31 C 8.171194 11.689843 14.646617 8.435517 10.172365 32 H 2.788436 2.392063 6.060892 3.296001 4.032908 33 H 3.236837 3.872039 7.397229 2.524694 2.072516 34 H 3.184698 2.297485 6.429554 3.339576 2.055346 35 H 4.386814 4.974425 6.910286 2.510474 5.181425 36 H 4.820694 3.960189 5.425547 3.092607 5.111942 37 H 3.909464 4.667607 7.042274 3.831246 5.900320 38 H 5.131447 4.526934 6.302763 0.971616 2.522104 39 H 6.390515 4.478960 4.486533 2.329451 3.892259 40 H 6.938957 2.573574 2.603272 5.817686 4.983154 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648172 2.990828 5.848359 4.863901 2.123796 43 H 2.442501 6.799919 11.062952 6.058430 6.586841 44 H 7.925255 5.990235 6.566743 4.655620 3.121583 45 H 4.421343 8.664765 12.603412 6.928502 7.922005 46 H 4.892426 7.452358 10.082131 3.978389 6.234589 47 H 6.760321 10.823894 14.448646 8.405933 9.670249 48 H 7.097918 9.901309 12.328218 6.218993 8.363663 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589603 10.927270 13.014615 0.000000 10 C 3.206180 2.955333 4.401938 10.344249 0.000000 11 C 2.479799 4.452501 5.824843 10.010201 1.553488 12 C 3.578340 2.420361 3.594055 10.432447 1.543457 13 C 4.636146 3.281028 4.147209 11.760415 1.526419 14 C 2.980722 5.377092 6.881297 10.012146 2.539395 15 C 1.295252 4.924611 6.456295 8.845391 2.526145 16 C 5.505337 4.074054 4.245544 12.877113 2.557947 17 C 5.434153 3.598446 4.517654 12.113659 2.540579 18 C 1.375804 6.064855 7.816855 6.845027 4.389815 19 C 6.826865 4.960203 4.705572 14.159953 3.846170 20 C 6.768944 4.565545 4.953550 13.457561 3.829731 21 C 6.083404 2.197314 1.321092 12.484063 3.520768 22 C 2.309352 6.452592 7.902833 7.752256 4.739257 23 C 7.345177 5.140470 5.021246 14.397409 4.310279 24 C 2.448508 6.838678 8.751088 5.378752 5.505908 25 C 6.509602 1.320303 1.352112 12.077621 4.057655 26 C 3.734554 7.966521 9.785627 4.820137 6.773418 27 C 2.820569 6.749453 8.844531 4.820504 5.594723 28 C 4.865312 8.865983 10.773607 3.501919 7.877847 29 C 4.202024 7.786013 9.923321 3.501742 6.886306 30 C 5.056064 8.788658 10.840610 2.586256 7.930885 31 C 6.448530 9.942102 12.019661 1.159566 9.250673 32 H 3.318612 4.916889 5.905593 10.905062 2.132820 33 H 3.018083 2.715258 4.196051 9.464993 2.150613 34 H 3.977912 3.295398 3.911182 11.034231 2.194112 35 H 2.727930 5.317472 7.084603 9.207682 2.809731 36 H 4.013361 5.452000 6.765711 10.959807 2.750792 37 H 3.219165 6.383884 7.831066 10.051012 3.485419 38 H 3.790174 2.022801 4.123730 9.716945 1.926986 39 H 5.191720 3.547280 4.890939 11.395015 2.708223 40 H 7.568749 5.763580 5.187658 15.010992 4.704393 41 H 7.498588 5.172764 5.592532 13.845949 4.699424 42 H 6.386903 3.221634 2.148621 13.041229 3.915786 43 H 3.348711 7.281883 8.626990 7.722458 5.747013 44 H 7.239647 2.096558 2.144267 12.325495 4.891234 45 H 4.094921 8.303959 9.957184 5.620078 7.044809 46 H 2.438956 6.066037 8.218899 5.636972 4.839096 47 H 5.828522 9.780587 11.619389 3.483780 8.844213 48 H 4.828578 7.985753 10.188194 3.483552 7.230013 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054105 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838859 4.483986 17 C 3.538435 3.649089 1.392205 3.573112 4.871416 18 C 3.659987 4.400768 5.861077 4.259204 2.213810 19 C 4.436994 4.368967 2.443190 4.850052 5.816299 20 C 4.712491 4.803955 2.431744 4.633049 6.126290 21 C 4.793241 2.523255 3.432147 5.994420 5.376882 22 C 3.901945 4.473700 6.137180 4.769694 2.429278 23 C 5.049918 5.066328 2.783876 5.155894 6.497122 24 C 4.919848 5.544363 6.993959 5.289878 3.574060 25 C 5.581895 3.464031 3.998315 6.491620 6.157108 26 C 6.148111 6.641905 8.275841 6.581955 4.716049 27 C 5.193733 5.855746 7.017969 5.293058 4.109125 28 C 7.334764 7.787322 9.377850 7.640423 5.960102 29 C 6.552106 7.126261 8.283910 6.557427 5.490833 30 C 7.512359 8.003359 9.385781 7.633690 6.287966 31 C 8.884062 9.332886 10.683618 8.931559 7.696393 32 H 1.090417 2.802139 2.632078 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625511 34 H 2.715774 1.085481 2.893253 4.193747 3.015154 35 H 2.153209 4.161254 3.517181 1.086993 2.720312 36 H 2.163795 4.222175 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727180 38 H 3.217853 2.427994 2.676879 3.756184 3.736644 39 H 3.718289 3.897202 2.125170 3.560949 4.885732 40 H 5.153928 5.039864 3.415770 5.640812 6.466013 41 H 5.587650 5.716914 3.413998 5.323702 6.974765 42 H 4.944657 2.859096 3.758291 6.230449 5.516811 43 H 4.933401 5.329787 7.130541 5.814567 3.485200 44 H 6.436095 4.443676 4.779939 7.212146 7.011184 45 H 6.334658 6.773536 8.533606 6.910632 4.843368 46 H 4.539869 5.300296 6.186473 4.506409 3.702117 47 H 8.272128 8.666190 10.353238 8.623494 6.853538 48 H 7.012098 7.590872 8.540870 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618911 6.743603 0.000000 19 C 1.380347 2.780321 7.973201 0.000000 20 C 2.749437 1.388169 8.081342 2.420969 0.000000 21 C 3.410791 4.182194 6.836690 4.138298 4.804044 22 C 6.631740 7.218622 1.368577 7.985702 8.492384 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888026 7.715283 1.466499 9.231355 9.083575 25 C 4.525769 4.135536 7.347483 5.119593 4.766151 26 C 9.090095 9.062555 2.502867 10.451019 10.430057 27 C 8.091991 7.500433 2.474437 9.379334 8.864652 28 C 10.282380 10.051945 3.768524 11.633239 11.429359 29 C 9.407858 8.663138 3.750577 10.676648 10.014352 30 C 10.429534 9.877771 4.258803 11.740455 11.245549 31 C 11.772417 11.092412 5.685472 13.067288 12.448018 32 H 2.762488 3.830863 4.305378 3.980720 4.797091 33 H 4.117815 4.453454 3.631099 5.440121 5.704006 34 H 2.948165 4.200757 4.651262 4.234474 5.202709 35 H 4.557758 3.782419 4.045056 5.572981 4.940538 36 H 3.381220 2.936676 5.318398 4.156168 3.786680 37 H 4.560058 4.568750 4.300791 5.513563 5.517196 38 H 3.949288 2.842458 4.895576 4.994731 4.151020 39 H 3.343303 1.079622 6.517541 3.859901 2.142461 40 H 2.146508 3.859155 8.637967 1.078886 3.402924 41 H 3.828914 2.159412 8.837455 3.391507 1.079593 42 H 3.353314 4.695442 7.065945 4.017534 5.210522 43 H 7.544087 8.250256 2.210294 8.889733 9.512438 44 H 5.393300 4.648489 8.085404 5.858489 5.160684 45 H 9.206235 9.448575 2.733141 10.574153 10.794222 46 H 7.338502 6.552928 2.660273 8.577207 7.901467 47 H 11.206762 11.074435 4.640910 12.568370 12.452182 48 H 9.750500 8.750949 4.615154 10.960862 10.063897 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761437 8.801048 0.000000 24 C 7.896501 2.531827 9.738165 0.000000 25 C 2.087154 7.657222 5.202268 8.122705 0.000000 26 C 8.912019 3.017853 11.033329 1.399103 9.211177 27 C 8.141785 3.764943 9.692285 1.398723 8.032273 28 C 9.995395 4.397584 12.129769 2.417553 10.092123 29 C 9.312792 4.943828 10.918479 2.418304 9.024406 30 C 10.181283 5.202190 12.082176 2.792497 10.010671 31 C 11.436572 6.605410 13.347101 4.219186 11.124017 32 H 4.767348 4.221304 4.829477 5.677521 5.908322 33 H 3.238309 3.781001 6.088314 4.662168 3.880042 34 H 2.642331 4.406370 5.187465 5.937618 4.126722 35 H 6.316113 4.846483 5.701591 4.826161 6.494175 36 H 5.972454 5.788610 4.296664 6.344204 6.424798 37 H 6.863816 4.692739 5.909572 5.329498 7.510078 38 H 3.744413 5.590454 5.040294 5.599661 3.221450 39 H 4.668033 7.182971 3.362981 7.318986 4.213239 40 H 4.590017 8.502943 2.156412 9.959690 5.817721 41 H 5.635117 9.354003 2.137026 9.740820 5.273944 42 H 1.077115 6.822408 4.895912 8.238580 3.143566 43 H 7.510386 1.076282 9.768408 2.937890 8.441072 44 H 3.128030 8.504432 5.727312 8.732712 1.077061 45 H 9.000384 2.719281 11.276680 2.156618 9.517761 46 H 7.565622 4.027283 8.792268 2.139469 7.354179 47 H 10.826279 5.055448 13.115512 3.397027 10.980723 48 H 9.686692 5.882198 11.069733 3.398080 9.185973 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118282 8.060077 7.492685 8.367460 33 H 5.702871 5.016341 6.812712 6.247541 7.052020 34 H 6.926201 6.456398 8.163906 7.768399 8.540108 35 H 6.178340 4.575621 7.103833 5.757323 6.927433 36 H 7.654063 6.268872 8.694939 7.498394 8.630635 37 H 6.517189 5.458836 7.590553 6.699475 7.673562 38 H 6.893243 5.305133 7.759358 6.383508 7.540673 39 H 8.694857 6.926556 9.576447 7.997239 9.270049 40 H 11.122611 10.213105 12.353216 11.537714 12.547850 41 H 11.112823 9.388850 12.037339 10.458831 11.743713 42 H 9.189134 8.637861 10.351383 9.863948 10.662914 43 H 2.908251 4.307754 4.241240 5.305489 5.281393 44 H 9.823987 8.502844 10.603606 9.387315 10.406483 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370293 3.318746 0.000000 34 H 9.910105 2.561292 1.772633 0.000000 35 H 8.162882 3.051399 4.246076 4.686576 0.000000 36 H 9.899822 2.502470 4.719871 4.512887 1.770736 37 H 8.970886 2.478175 4.894819 4.821651 1.768291 38 H 8.713543 4.021779 2.544965 3.482256 3.454438 39 H 10.416561 4.278549 4.487976 4.651808 3.448774 40 H 13.901121 4.516155 6.118426 4.701614 6.455998 41 H 12.881696 5.766107 6.551621 6.204151 5.486892 42 H 11.964179 4.685928 3.630316 2.540547 6.708152 43 H 6.614303 5.154661 4.596286 5.166261 5.904615 44 H 11.432580 6.842592 4.767229 5.174700 7.102951 45 H 4.570280 6.834516 5.858858 6.894028 6.664695 46 H 4.584586 5.546180 4.578788 5.999486 3.685697 47 H 2.667728 8.937566 7.673743 8.976724 8.131357 48 H 2.667347 8.015276 6.767164 8.330965 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935380 4.792730 0.000000 39 H 3.061797 4.609109 2.381028 0.000000 40 H 4.977635 6.181690 5.966467 4.938707 0.000000 41 H 4.436651 6.201673 4.705754 2.493301 4.286134 42 H 6.206937 6.988941 4.556934 5.337540 4.233905 43 H 6.830299 5.665758 6.565544 8.234430 9.341174 44 H 7.102122 8.264601 3.738327 4.569021 6.585347 45 H 7.989621 6.769773 7.381902 9.192475 11.158701 46 H 5.410866 4.803024 4.450110 5.924935 9.460825 47 H 9.690213 8.521578 8.767009 10.624917 13.251720 48 H 7.718284 7.075622 6.509085 7.981508 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392882 7.468907 0.000000 44 H 5.468210 4.156292 9.291962 0.000000 45 H 11.550360 9.158230 2.244294 10.207677 0.000000 46 H 8.378562 8.120879 4.776528 7.797387 4.282076 47 H 13.082086 11.137443 4.688804 11.499788 2.448287 48 H 10.402368 10.322861 6.323708 9.440883 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007231538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609070088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-125006.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3119 2842. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2397 768. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 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 0.000000680 -0.000003181 -0.000002004 2 9 0.000000427 -0.000003353 -0.000000740 3 9 0.000000121 0.000000016 -0.000000531 4 8 -0.000000219 0.000001382 0.000000638 5 7 -0.000000652 -0.000001807 0.000002981 6 7 0.000000328 0.000000082 -0.000001437 7 7 -0.000000650 -0.000000012 0.000003963 8 7 -0.000000701 -0.000002044 0.000005283 9 7 -0.000000431 0.000004814 0.000000391 10 6 0.000000000 -0.000000294 0.000000032 11 6 0.000000410 -0.000000610 -0.000001852 12 6 -0.000000096 -0.000001873 0.000001350 13 6 0.000000063 -0.000000210 -0.000000129 14 6 0.000000581 0.000001017 -0.000003096 15 6 0.000000398 -0.000001122 -0.000001718 16 6 0.000000244 -0.000001699 -0.000000678 17 6 -0.000000134 0.000001400 0.000000154 18 6 0.000000402 -0.000000651 -0.000001255 19 6 0.000000208 -0.000001707 -0.000000709 20 6 -0.000000066 0.000001514 0.000000021 21 6 -0.000000725 -0.000002854 0.000003548 22 6 0.000000489 -0.000002470 -0.000001693 23 6 0.000000077 -0.000000066 -0.000000355 24 6 0.000000147 0.000000525 -0.000000996 25 6 -0.000001364 -0.000000782 0.000005056 26 6 0.000000246 -0.000000290 -0.000001048 27 6 -0.000000061 0.000002427 -0.000000552 28 6 0.000000082 0.000000899 -0.000000605 29 6 -0.000000261 0.000003436 -0.000000267 30 6 -0.000000153 0.000002726 -0.000000239 31 6 -0.000000128 0.000003929 0.000000001 32 1 0.000000649 -0.000001789 -0.000002381 33 1 -0.000000245 -0.000001619 0.000001662 34 1 0.000000026 -0.000003161 0.000000776 35 1 0.000000412 0.000002203 -0.000002594 36 1 0.000000600 0.000001325 -0.000003183 37 1 0.000000920 0.000000719 -0.000004423 38 1 -0.000000502 0.000001445 0.000001897 39 1 -0.000000281 0.000002602 0.000000474 40 1 0.000000425 -0.000002916 -0.000001011 41 1 -0.000000245 0.000002765 0.000000234 42 1 -0.000000385 -0.000004202 0.000003055 43 1 0.000000584 -0.000003404 -0.000001700 44 1 -0.000001357 0.000000423 0.000006230 45 1 0.000000398 -0.000001628 -0.000001346 46 1 -0.000000066 0.000002860 -0.000000549 47 1 0.000000137 0.000000361 -0.000000720 48 1 -0.000000335 0.000004876 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 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 0.000000189 RMS 0.000000031 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -3.50D-11 DEPred=-3.25D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.46758159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 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D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.674174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599753 2 9 0 -3.557553 -0.955298 1.729929 3 9 0 -6.923242 -0.957195 -1.512706 4 8 0 -0.782802 0.323092 -1.210245 5 7 0 -2.190550 1.985938 0.815594 6 7 0 1.565209 -1.041312 0.233672 7 7 0 -1.982723 2.729264 -0.292257 8 7 0 -3.806383 3.454614 0.811070 9 7 0 8.667091 0.760900 -1.745556 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542945 0.272750 12 6 0 -1.380970 0.814012 1.059724 13 6 0 -2.968601 -0.394069 -0.487073 14 6 0 -0.774515 -2.470681 -0.935638 15 6 0 0.493457 -1.360922 0.887027 16 6 0 -3.929610 -0.773154 0.442978 17 6 0 -3.407206 -0.213273 -1.795956 18 6 0 2.658375 -0.932555 1.061922 19 6 0 -5.260545 -0.969099 0.133824 20 6 0 -4.733943 -0.399386 -2.159472 21 6 0 -3.286350 2.421598 1.449607 22 6 0 2.399052 -1.179723 2.382778 23 6 0 -5.637133 -0.774507 -1.182900 24 6 0 3.955786 -0.572923 0.480537 25 6 0 -2.976777 3.597028 -0.247079 26 6 0 5.120963 -0.528580 1.253767 27 6 0 4.037070 -0.265609 -0.881585 28 6 0 6.333039 -0.185201 0.687658 29 6 0 5.244447 0.078391 -1.459395 30 6 0 6.401139 0.120774 -0.675782 31 6 0 7.651165 0.474086 -1.265738 32 1 0 -1.516321 -1.984647 1.025805 33 1 0 -0.338651 1.115816 1.145259 34 1 0 -1.705262 0.377022 1.998949 35 1 0 -0.101529 -2.047655 -1.677051 36 1 0 -1.756195 -2.607072 -1.386123 37 1 0 -0.393824 -3.444347 -0.632700 38 1 0 -1.026850 1.259199 -1.300693 39 1 0 -2.679460 0.074646 -2.539644 40 1 0 -5.971753 -1.258828 0.891606 41 1 0 -5.066906 -0.258258 -3.176693 42 1 0 -3.653775 1.967947 2.354800 43 1 0 3.073765 -1.158458 3.221046 44 1 0 -3.098791 4.356364 -1.001122 45 1 0 5.086002 -0.768567 2.306827 46 1 0 3.137351 -0.299978 -1.477266 47 1 0 7.227826 -0.154608 1.292055 48 1 0 5.298337 0.314885 -2.512171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941217 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666643 3.075655 4.858869 7 N 5.852266 4.488354 6.283964 2.841157 1.350206 8 N 7.008607 4.511490 5.880374 4.799394 2.183562 9 N 9.328481 12.824440 15.686445 9.475163 11.222682 10 C 3.786650 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445141 13 C 4.970098 2.361554 4.124101 2.411435 2.822541 14 C 3.954061 4.140885 6.358497 2.807249 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921526 4.310578 5.664835 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101264 2.349997 4.127290 4.583627 21 C 5.785900 3.399347 5.780876 4.212635 1.338861 22 C 1.710311 5.996475 10.105912 5.029161 5.791539 23 C 7.462319 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066794 5.110362 6.666145 25 C 6.972023 4.996952 6.157706 4.057077 2.083995 26 C 4.692373 8.702038 12.365272 6.453770 7.744226 27 C 4.963141 8.060644 11.000229 4.866801 6.836164 28 C 6.063411 9.975129 13.459813 7.382113 8.796692 29 C 6.277318 9.418891 12.211795 6.037357 8.005841 30 C 6.748412 10.301500 13.394087 7.206635 8.917407 31 C 8.171194 11.689846 14.646600 8.435501 10.172364 32 H 2.788439 2.392065 6.060898 3.296002 4.032904 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184698 2.297483 6.429554 3.339575 2.055346 35 H 4.386818 4.974420 6.910273 2.510474 5.181425 36 H 4.820696 3.960180 5.425541 3.092618 5.111943 37 H 3.909468 4.667607 7.042274 3.831248 5.900320 38 H 5.131439 4.526933 6.302760 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938969 2.573573 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648171 2.990833 5.848373 4.863906 2.123795 43 H 2.442502 6.799932 11.062959 6.058419 6.586839 44 H 7.925248 5.990230 6.566739 4.655623 3.121582 45 H 4.421346 8.664797 12.603426 6.928519 7.922076 46 H 4.892422 7.452334 10.082099 3.978331 6.234513 47 H 6.760323 10.823919 14.448651 8.405941 9.670303 48 H 7.097915 9.901290 12.328183 6.218949 8.363603 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927263 13.014607 0.000000 10 C 3.206180 2.955332 4.401943 10.344241 0.000000 11 C 2.479799 4.452501 5.824847 10.010197 1.553488 12 C 3.578346 2.420361 3.594056 10.432447 1.543457 13 C 4.636144 3.281024 4.147218 11.760403 1.526419 14 C 2.980720 5.377093 6.881303 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526144 16 C 5.505338 4.074048 4.245551 12.877107 2.557947 17 C 5.434147 3.598442 4.517667 12.113638 2.540579 18 C 1.375804 6.064858 7.816858 6.845027 4.389814 19 C 6.826866 4.960196 4.705579 14.159944 3.846170 20 C 6.768938 4.565540 4.953564 13.457537 3.829731 21 C 6.083410 2.197314 1.321092 12.484060 3.520772 22 C 2.309352 6.452591 7.902832 7.752256 4.739256 23 C 7.345175 5.140463 5.021257 14.397391 4.310279 24 C 2.448507 6.838680 8.751090 5.378752 5.505905 25 C 6.509605 1.320303 1.352112 12.077612 4.057656 26 C 3.734551 7.966561 9.785670 4.820137 6.773429 27 C 2.820569 6.749406 8.844484 4.820504 5.594700 28 C 4.865309 8.866016 10.773642 3.501919 7.877855 29 C 4.202024 7.785970 9.923277 3.501742 6.886285 30 C 5.056062 8.788654 10.840605 2.586256 7.930878 31 C 6.448528 9.942097 12.019654 1.159566 9.250665 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018091 2.715260 4.196049 9.464997 2.150613 34 H 3.977921 3.295398 3.911182 11.034237 2.194112 35 H 2.727931 5.317471 7.084607 9.207680 2.809729 36 H 4.013361 5.452003 6.765719 10.959804 2.750795 37 H 3.219159 6.383884 7.831072 10.051007 3.485419 38 H 3.790171 2.022802 4.123735 9.716929 1.926986 39 H 5.191711 3.547279 4.890953 11.394988 2.708223 40 H 7.568751 5.763572 5.187663 15.010986 4.704393 41 H 7.498581 5.172760 5.592547 13.845920 4.699424 42 H 6.386910 3.221634 2.148621 13.041228 3.915791 43 H 3.348711 7.281878 8.626984 7.722459 5.747010 44 H 7.239649 2.096558 2.144267 12.325483 4.891235 45 H 4.094917 8.304030 9.957261 5.620078 7.044831 46 H 2.438958 6.065947 8.218813 5.636973 4.839055 47 H 5.828520 9.780642 11.619449 3.483780 8.844228 48 H 4.828578 7.985679 10.188118 3.483552 7.229982 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850047 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432154 5.994423 5.376885 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919847 5.544368 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641939 8.275849 6.581938 4.716048 27 C 5.193731 5.855718 7.017947 5.293072 4.109124 28 C 7.334761 7.787349 9.377854 7.640408 5.960100 29 C 6.552104 7.126237 8.283888 6.557438 5.490831 30 C 7.512356 8.003360 9.385771 7.633686 6.287965 31 C 8.884059 9.332887 10.683606 8.931556 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758301 6.230452 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334654 6.773592 8.533625 6.910603 4.843365 46 H 4.539867 5.300237 6.186436 4.506441 3.702116 47 H 8.272125 8.666231 10.353249 8.623471 6.853536 48 H 7.012096 7.590830 8.540837 6.864718 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182204 6.836695 4.138303 4.804053 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083565 25 C 4.525766 4.135539 7.347485 5.119589 4.766152 26 C 9.090108 9.062555 2.502867 10.451030 10.430056 27 C 8.091975 7.500405 2.474437 9.379317 8.864625 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407841 8.663109 3.750576 10.676630 10.014322 30 C 10.429530 9.877753 4.258802 11.740449 11.245530 31 C 11.772411 11.092392 5.685472 13.067280 12.447996 32 H 2.762492 3.830868 4.305379 3.980726 4.797096 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557749 3.782407 4.045057 5.572970 4.940524 36 H 3.381212 2.936678 5.318398 4.156160 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949286 2.842456 4.895571 4.994729 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353324 4.695454 7.065952 4.017546 5.210535 43 H 7.544096 8.250253 2.210294 8.889742 9.512438 44 H 5.393297 4.648490 8.085405 5.858484 5.160684 45 H 9.206259 9.448585 2.733140 10.574175 10.794232 46 H 7.338472 6.552886 2.660271 8.577178 7.901428 47 H 11.206779 11.074437 4.640910 12.568384 12.452183 48 H 9.750473 8.750908 4.615154 10.960834 10.063857 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761446 8.801052 0.000000 24 C 7.896505 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202266 8.122706 0.000000 26 C 8.912061 3.017856 11.033334 1.399103 9.211220 27 C 8.141746 3.764941 9.692263 1.398723 8.032224 28 C 9.995430 4.397586 12.129769 2.417553 10.092159 29 C 9.312755 4.943826 10.918455 2.418304 9.024358 30 C 10.181282 5.202190 12.082163 2.792497 10.010666 31 C 11.436570 6.605410 13.347086 4.219186 11.124009 32 H 4.767348 4.221306 4.829483 5.677520 5.908321 33 H 3.238306 3.781001 6.088313 4.662176 3.880042 34 H 2.642331 4.406378 5.187465 5.937628 4.126722 35 H 6.316114 4.846486 5.701579 4.826161 6.494176 36 H 5.972459 5.788611 4.296658 6.344202 6.424803 37 H 6.863820 4.692738 5.909573 5.329491 7.510080 38 H 3.744417 5.590447 5.040292 5.599653 3.221453 39 H 4.668043 7.182964 3.362981 7.318971 4.213244 40 H 4.590021 8.502954 2.156413 9.959693 5.817716 41 H 5.635128 9.354001 2.137026 9.740807 5.273946 42 H 1.077114 6.822413 4.895925 8.238586 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504429 5.727308 8.732711 1.077061 45 H 9.000458 2.719286 11.276695 2.156617 9.517839 46 H 7.565547 4.027279 8.792235 2.139469 7.354085 47 H 10.826336 5.055452 13.115518 3.397027 10.980784 48 H 9.686628 5.882196 11.069698 3.398080 9.185892 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367458 33 H 5.702912 5.016310 6.812745 6.247516 7.052025 34 H 6.926237 6.456379 8.163937 7.768383 8.540115 35 H 6.178326 4.575637 7.103820 5.757335 6.927432 36 H 7.654048 6.268885 8.694926 7.498404 8.630632 37 H 6.517157 5.458859 7.590525 6.699493 7.673556 38 H 6.893260 5.305090 7.759369 6.383468 7.540659 39 H 8.694853 6.926523 9.576437 7.997204 9.270026 40 H 11.122625 10.213092 12.353226 11.537700 12.547847 41 H 11.112818 9.388821 12.037329 10.458797 11.743690 42 H 9.189176 8.637828 10.351419 9.863917 10.662915 43 H 2.908256 4.307751 4.241244 5.305486 5.281394 44 H 9.824030 8.502790 10.603641 9.387262 10.406475 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370297 3.318742 0.000000 34 H 9.910112 2.561286 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899820 2.502468 4.719875 4.512883 1.770736 37 H 8.970881 2.478177 4.894820 4.821649 1.768291 38 H 8.713528 4.021779 2.544967 3.482257 3.454439 39 H 10.416535 4.278552 4.487977 4.651808 3.448762 40 H 13.901116 4.516160 6.118425 4.701613 6.455988 41 H 12.881669 5.766113 6.551621 6.204152 5.486878 42 H 11.964179 4.685929 3.630312 2.540546 6.708154 43 H 6.614304 5.154664 4.596281 5.166267 5.904618 44 H 11.432570 6.842592 4.767229 5.174700 7.102952 45 H 4.570281 6.834510 5.858924 6.894086 6.664670 46 H 4.584587 5.546182 4.578722 5.999441 3.685734 47 H 2.667728 8.937563 7.673792 8.976769 8.131338 48 H 2.667347 8.015278 6.767120 8.330933 5.952946 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061804 4.609109 2.381026 0.000000 40 H 4.977625 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206940 6.988945 4.556938 5.337552 4.233915 43 H 6.830300 5.665759 6.565534 8.234422 9.341187 44 H 7.102129 8.264604 3.738330 4.569026 6.585341 45 H 7.989595 6.769720 7.381937 9.192480 11.158725 46 H 5.410895 4.803077 4.450032 5.924887 9.460800 47 H 9.690193 8.521538 8.767033 10.624914 13.251737 48 H 7.718305 7.075657 6.509024 7.981461 11.877592 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468210 4.156292 9.291954 0.000000 45 H 11.550365 9.158302 2.244305 10.207756 0.000000 46 H 8.378522 8.120813 4.776522 7.797288 4.282076 47 H 13.082082 11.137499 4.688810 11.499849 2.448289 48 H 10.402323 10.322806 6.323704 9.440793 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009692570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611531115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003483 -0.000002068 2 9 0.000000365 -0.000003310 -0.000000964 3 9 0.000000123 0.000000008 -0.000000508 4 8 -0.000000215 0.000001346 0.000000630 5 7 -0.000000364 -0.000001708 0.000002987 6 7 0.000000309 0.000000055 -0.000001387 7 7 -0.000001021 -0.000000358 0.000003816 8 7 -0.000001285 -0.000002473 0.000004786 9 7 -0.000000397 0.000004823 0.000000363 10 6 0.000000079 -0.000000273 -0.000000048 11 6 0.000000464 -0.000000634 -0.000001839 12 6 -0.000000285 -0.000001742 0.000001325 13 6 0.000000014 -0.000000220 -0.000000118 14 6 0.000000622 0.000000993 -0.000003094 15 6 0.000000457 -0.000000850 -0.000001676 16 6 0.000000167 -0.000001800 -0.000000317 17 6 -0.000000139 0.000001410 0.000000102 18 6 0.000000281 -0.000000743 -0.000001448 19 6 0.000000404 -0.000001689 -0.000000619 20 6 -0.000000167 0.000001494 0.000000024 21 6 -0.000000488 -0.000002757 0.000003812 22 6 0.000000528 -0.000002312 -0.000001600 23 6 0.000000072 -0.000000034 -0.000000519 24 6 0.000000256 0.000000481 -0.000000935 25 6 -0.000000767 -0.000000206 0.000005456 26 6 0.000000183 -0.000000193 -0.000001022 27 6 -0.000000019 0.000002319 -0.000000614 28 6 0.000000067 0.000000899 -0.000000611 29 6 -0.000000202 0.000003447 -0.000000254 30 6 -0.000000158 0.000002744 -0.000000336 31 6 -0.000000271 0.000003890 0.000000093 32 1 0.000000610 -0.000001817 -0.000002384 33 1 -0.000000253 -0.000001625 0.000001640 34 1 0.000000048 -0.000003175 0.000000802 35 1 0.000000414 0.000002208 -0.000002589 36 1 0.000000599 0.000001343 -0.000003178 37 1 0.000000901 0.000000745 -0.000004420 38 1 -0.000000526 0.000001414 0.000001930 39 1 -0.000000270 0.000002606 0.000000465 40 1 0.000000391 -0.000002921 -0.000001019 41 1 -0.000000224 0.000002766 0.000000246 42 1 -0.000000367 -0.000004194 0.000003122 43 1 0.000000602 -0.000003390 -0.000001667 44 1 -0.000001383 0.000000426 0.000006189 45 1 0.000000411 -0.000001599 -0.000001376 46 1 -0.000000054 0.000002858 -0.000000545 47 1 0.000000151 0.000000378 -0.000000710 48 1 -0.000000337 0.000004854 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 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 0.000000272 RMS 0.000000042 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-13 DEPred=-1.67D-11 R= 5.43D-02 Trust test= 5.43D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.79038903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 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3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07016 -0.00000 0.00000 -0.00005 -0.00005 -3.07021 D90 0.07113 -0.00000 0.00000 -0.00005 -0.00005 0.07108 D91 0.07341 -0.00000 0.00000 -0.00005 -0.00005 0.07336 D92 -3.06848 -0.00000 0.00000 -0.00005 -0.00005 -3.06853 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13960 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D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.397554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564382 2.599742 2 9 0 -3.557549 -0.955311 1.729927 3 9 0 -6.923246 -0.957189 -1.512699 4 8 0 -0.782806 0.323102 -1.210246 5 7 0 -2.190551 1.985937 0.815605 6 7 0 1.565211 -1.041313 0.233663 7 7 0 -1.982725 2.729269 -0.292241 8 7 0 -3.806394 3.454601 0.811083 9 7 0 8.667103 0.760885 -1.745548 10 6 0 -1.503992 -0.181537 -0.113310 11 6 0 -0.863007 -1.542944 0.272739 12 6 0 -1.380970 0.814009 1.059727 13 6 0 -2.968604 -0.394065 -0.487073 14 6 0 -0.774513 -2.470671 -0.935656 15 6 0 0.493457 -1.360923 0.887017 16 6 0 -3.929609 -0.773159 0.442978 17 6 0 -3.407212 -0.213260 -1.795953 18 6 0 2.658375 -0.932555 1.061915 19 6 0 -5.260544 -0.969102 0.133826 20 6 0 -4.733950 -0.399372 -2.159467 21 6 0 -3.286355 2.421587 1.449617 22 6 0 2.399050 -1.179723 2.382771 23 6 0 -5.637136 -0.774501 -1.182896 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976781 3.597030 -0.247059 26 6 0 5.120953 -0.528526 1.253778 27 6 0 4.037087 -0.265668 -0.881601 28 6 0 6.333032 -0.185150 0.687673 29 6 0 5.244467 0.078329 -1.459408 30 6 0 6.401146 0.120766 -0.675780 31 6 0 7.651175 0.474074 -1.265732 32 1 0 -1.516319 -1.984651 1.025790 33 1 0 -0.338651 1.115814 1.145261 34 1 0 -1.705259 0.377013 1.998950 35 1 0 -0.101526 -2.047640 -1.677065 36 1 0 -1.756193 -2.607058 -1.386143 37 1 0 -0.393823 -3.444339 -0.632724 38 1 0 -1.026854 1.259210 -1.300687 39 1 0 -2.679469 0.074666 -2.539641 40 1 0 -5.971751 -1.258838 0.891607 41 1 0 -5.066915 -0.258237 -3.176687 42 1 0 -3.653780 1.967928 2.354807 43 1 0 3.073762 -1.158462 3.221040 44 1 0 -3.098797 4.356370 -1.001098 45 1 0 5.085980 -0.768463 2.306850 46 1 0 3.137378 -0.300077 -1.477293 47 1 0 7.227808 -0.154514 1.292082 48 1 0 5.298367 0.314777 -2.512194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673600 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941213 3.369807 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666646 3.075660 4.858872 7 N 5.852263 4.488358 6.283967 2.841158 1.350206 8 N 7.008603 4.511488 5.880359 4.799390 2.183562 9 N 9.328481 12.824444 15.686458 9.475177 11.222696 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358499 2.807246 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251757 9.921527 4.310581 5.664834 19 C 6.520933 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785896 3.399347 5.780867 4.212632 1.338862 22 C 1.710311 5.996468 10.105909 5.029160 5.791532 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066798 5.110369 6.666148 25 C 6.972020 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702026 12.365269 6.453763 7.744199 27 C 4.963143 8.060656 11.000245 4.866829 6.836206 28 C 6.063410 9.975120 13.459813 7.382111 8.796672 29 C 6.277319 9.418903 12.211812 6.037384 8.005881 30 C 6.748412 10.301503 13.394097 7.206647 8.917418 31 C 8.171194 11.689850 14.646612 8.435514 10.172377 32 H 2.788439 2.392063 6.060896 3.296001 4.032906 33 H 3.236825 3.872040 7.397228 2.524694 2.072516 34 H 3.184693 2.297485 6.429554 3.339575 2.055346 35 H 4.386818 4.974421 6.910279 2.510474 5.181425 36 H 4.820697 3.960182 5.425543 3.092613 5.111942 37 H 3.909471 4.667605 7.042274 3.831246 5.900320 38 H 5.131437 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892258 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648167 2.990830 5.848360 4.863903 2.123796 43 H 2.442501 6.799924 11.062954 6.058419 6.586831 44 H 7.925245 5.990234 6.566739 4.655621 3.121583 45 H 4.421343 8.664776 12.603416 6.928501 7.922022 46 H 4.892426 7.452357 10.082123 3.978380 6.234586 47 H 6.760321 10.823904 14.448647 8.405932 9.670266 48 H 7.097917 9.901311 12.328208 6.218987 8.363666 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589603 10.927281 13.014630 0.000000 10 C 3.206183 2.955333 4.401938 10.344251 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578349 2.420361 3.594055 10.432457 1.543457 13 C 4.636147 3.281027 4.147208 11.760414 1.526419 14 C 2.980718 5.377093 6.881297 10.012142 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505340 4.074053 4.245543 12.877115 2.557947 17 C 5.434152 3.598443 4.517653 12.113653 2.540580 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960200 4.705570 14.159953 3.846170 20 C 6.768943 4.565542 4.953548 13.457553 3.829731 21 C 6.083413 2.197314 1.321092 12.484077 3.520769 22 C 2.309352 6.452585 7.902828 7.752256 4.739254 23 C 7.345177 5.140467 5.021243 14.397404 4.310279 24 C 2.448508 6.838684 8.751097 5.378752 5.505909 25 C 6.509609 1.320303 1.352112 12.077633 4.057655 26 C 3.734553 7.966533 9.785643 4.820137 6.773421 27 C 2.820570 6.749454 8.844534 4.820504 5.594721 28 C 4.865311 8.865995 10.773624 3.501919 7.877850 29 C 4.202025 7.786017 9.923327 3.501742 6.886305 30 C 5.056064 8.788667 10.840622 2.586256 7.930886 31 C 6.448530 9.942113 12.019675 1.159566 9.250674 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018095 2.715259 4.196051 9.465007 2.150614 34 H 3.977922 3.295398 3.911182 11.034243 2.194112 35 H 2.727928 5.317472 7.084602 9.207679 2.809730 36 H 4.013359 5.452002 6.765710 10.959804 2.750793 37 H 3.219158 6.383884 7.831066 10.051003 3.485419 38 H 3.790176 2.022802 4.123731 9.716945 1.926986 39 H 5.191718 3.547278 4.890938 11.395006 2.708223 40 H 7.568752 5.763578 5.187655 15.010993 4.704393 41 H 7.498586 5.172760 5.592529 13.845938 4.699424 42 H 6.386913 3.221634 2.148621 13.041244 3.915787 43 H 3.348711 7.281871 8.626980 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325506 4.891234 45 H 4.094920 8.303975 9.957204 5.620078 7.044813 46 H 2.438957 6.066031 8.218895 5.636973 4.839092 47 H 5.828522 9.780603 11.619410 3.483780 8.844217 48 H 4.828578 7.985754 10.188196 3.483552 7.230011 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838855 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400773 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712492 4.803954 2.431744 4.633048 6.126290 21 C 4.793241 2.523255 3.432147 5.994420 5.376884 22 C 3.901945 4.473697 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919848 5.544370 6.993958 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148110 6.641917 8.275843 6.581950 4.716049 27 C 5.193733 5.855750 7.017966 5.293058 4.109125 28 C 7.334763 7.787334 9.377851 7.640418 5.960101 29 C 6.552106 7.126267 8.283907 6.557426 5.490833 30 C 7.512359 8.003368 9.385780 7.633686 6.287966 31 C 8.884061 9.332897 10.683617 8.931556 7.696393 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517175 1.086993 2.720313 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756185 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885731 40 H 5.153929 5.039864 3.415770 5.640808 6.466016 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944658 2.859096 3.758292 6.230448 5.516814 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334657 6.773550 8.533610 6.910625 4.843367 46 H 4.539869 5.300295 6.186467 4.506411 3.702117 47 H 8.272127 8.666204 10.353240 8.623488 6.853537 48 H 7.012098 7.590876 8.540865 6.864697 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410791 4.182195 6.836695 4.138297 4.804043 22 C 6.631743 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715279 1.466499 9.231357 9.083572 25 C 4.525769 4.135535 7.347485 5.119591 4.766149 26 C 9.090100 9.062553 2.502867 10.451023 10.430055 27 C 8.091990 7.500426 2.474437 9.379332 8.864644 28 C 10.282384 10.051942 3.768524 11.633242 11.429356 29 C 9.407857 8.663131 3.750576 10.676646 10.014344 30 C 10.429536 9.877766 4.258803 11.740455 11.245542 31 C 11.772418 11.092407 5.685472 13.067288 12.448011 32 H 2.762490 3.830867 4.305379 3.980723 4.797095 33 H 4.117815 4.453454 3.631105 5.440121 5.704005 34 H 2.948165 4.200757 4.651270 4.234474 5.202709 35 H 4.557752 3.782413 4.045057 5.572974 4.940531 36 H 3.381214 2.936679 5.318398 4.156162 3.786680 37 H 4.560057 4.568752 4.300788 5.513562 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353316 4.695443 7.065952 4.017536 5.210523 43 H 7.544090 8.250252 2.210294 8.889736 9.512436 44 H 5.393299 4.648487 8.085405 5.858487 5.160681 45 H 9.206242 9.448575 2.733140 10.574160 10.794223 46 H 7.338498 6.552919 2.660272 8.577202 7.901457 47 H 11.206768 11.074433 4.640910 12.568375 12.452180 48 H 9.750497 8.750940 4.615154 10.960857 10.063887 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761437 8.801049 0.000000 24 C 7.896510 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202266 8.122711 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211191 27 C 8.141789 3.764942 9.692280 1.398724 8.032274 28 C 9.995411 4.397584 12.129768 2.417553 10.092137 29 C 9.312798 4.943827 10.918473 2.418304 9.024410 30 C 10.181295 5.202190 12.082173 2.792497 10.010681 31 C 11.436586 6.605410 13.347097 4.219186 11.124028 32 H 4.767347 4.221306 4.829481 5.677521 5.908322 33 H 3.238308 3.780995 6.088313 4.662178 3.880042 34 H 2.642331 4.406370 5.187465 5.937628 4.126722 35 H 6.316112 4.846486 5.701584 4.826160 6.494175 36 H 5.972454 5.788612 4.296661 6.344202 6.424800 37 H 6.863817 4.692743 5.909573 5.329492 7.510079 38 H 3.744415 5.590444 5.040294 5.599659 3.221452 39 H 4.668033 7.182965 3.362981 7.318980 4.213239 40 H 4.590017 8.502949 2.156412 9.959694 5.817720 41 H 5.635117 9.354001 2.137026 9.740814 5.273942 42 H 1.077115 6.822407 4.895913 8.238590 3.143566 43 H 7.510378 1.076282 9.768409 2.937890 8.441060 44 H 3.128030 8.504423 5.727308 8.732717 1.077061 45 H 9.000404 2.719282 11.276684 2.156618 9.517778 46 H 7.565620 4.027282 8.792260 2.139469 7.354173 47 H 10.826299 5.055449 13.115513 3.397027 10.980741 48 H 9.686695 5.882198 11.069724 3.398080 9.185973 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702886 5.016348 6.812726 6.247550 7.052033 34 H 6.926215 6.456404 8.163920 7.768407 8.540120 35 H 6.178337 4.575621 7.103829 5.757322 6.927431 36 H 7.654059 6.268872 8.694935 7.498393 8.630632 37 H 6.517178 5.458833 7.590542 6.699471 7.673554 38 H 6.893245 5.305128 7.759359 6.383505 7.540672 39 H 8.694852 6.926547 9.576441 7.997229 9.270041 40 H 11.122617 10.213105 12.353221 11.537713 12.547852 41 H 11.112819 9.388841 12.037333 10.458820 11.743704 42 H 9.189151 8.637866 10.351401 9.863956 10.662927 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824000 8.502844 10.603619 9.387317 10.406492 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370306 3.318744 0.000000 34 H 9.910117 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246080 4.686576 0.000000 36 H 9.899820 2.502469 4.719873 4.512885 1.770736 37 H 8.970878 2.478176 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544965 3.482256 3.454438 39 H 10.416552 4.278552 4.487976 4.651807 3.448769 40 H 13.901123 4.516158 6.118426 4.701614 6.455992 41 H 12.881686 5.766112 6.551621 6.204151 5.486885 42 H 11.964193 4.685927 3.630315 2.540547 6.708151 43 H 6.614303 5.154664 4.596275 5.166259 5.904619 44 H 11.432591 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858874 6.894045 6.664690 46 H 4.584586 5.546180 4.578790 5.999488 3.685700 47 H 2.667728 8.937566 7.673760 8.976741 8.131353 48 H 2.667348 8.015277 6.767171 8.330971 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061803 4.609111 2.381027 0.000000 40 H 4.977628 6.181690 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206935 6.988941 4.556935 5.337541 4.233906 43 H 6.830302 5.665764 6.565531 8.234423 9.341180 44 H 7.102125 8.264602 3.738329 4.569020 6.585345 45 H 7.989615 6.769760 7.381905 9.192472 11.158710 46 H 5.410869 4.803026 4.450100 5.924923 9.460822 47 H 9.690208 8.521566 8.767012 10.624912 13.251727 48 H 7.718285 7.075620 6.509080 7.981496 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392879 7.468902 0.000000 44 H 5.468206 4.156292 9.291948 0.000000 45 H 11.550359 9.158251 2.244296 10.207694 0.000000 46 H 8.378550 8.120879 4.776526 7.797380 4.282076 47 H 13.082082 11.137464 4.688805 11.499805 2.448288 48 H 10.402354 10.322865 6.323707 9.440882 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007248765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609087272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 665. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000612 -0.000002996 -0.000001980 2 9 0.000000437 -0.000003358 -0.000000716 3 9 0.000000103 0.000000013 -0.000000535 4 8 -0.000000255 0.000001442 0.000000646 5 7 -0.000000640 -0.000001725 0.000002839 6 7 0.000000300 0.000000223 -0.000001375 7 7 -0.000000583 0.000000068 0.000004269 8 7 -0.000000545 -0.000001653 0.000005479 9 7 -0.000000410 0.000004818 0.000000382 10 6 -0.000000026 -0.000000293 0.000000086 11 6 0.000000441 -0.000000651 -0.000001858 12 6 -0.000000106 -0.000001820 0.000001360 13 6 0.000000078 -0.000000206 -0.000000165 14 6 0.000000569 0.000001039 -0.000003067 15 6 0.000000433 -0.000001243 -0.000001776 16 6 0.000000279 -0.000001678 -0.000000724 17 6 -0.000000101 0.000001394 0.000000210 18 6 0.000000360 -0.000000527 -0.000001304 19 6 0.000000147 -0.000001710 -0.000000759 20 6 -0.000000077 0.000001503 0.000000033 21 6 -0.000000739 -0.000003159 0.000003447 22 6 0.000000563 -0.000002694 -0.000001711 23 6 0.000000120 -0.000000072 -0.000000302 24 6 0.000000097 0.000000509 -0.000001032 25 6 -0.000001517 -0.000001125 0.000004738 26 6 0.000000271 -0.000000192 -0.000001057 27 6 -0.000000041 0.000002326 -0.000000507 28 6 0.000000123 0.000000909 -0.000000749 29 6 -0.000000171 0.000003467 -0.000000225 30 6 -0.000000104 0.000002726 -0.000000193 31 6 -0.000000280 0.000003893 0.000000063 32 1 0.000000645 -0.000001806 -0.000002369 33 1 -0.000000250 -0.000001647 0.000001656 34 1 0.000000036 -0.000003147 0.000000775 35 1 0.000000413 0.000002198 -0.000002597 36 1 0.000000603 0.000001324 -0.000003194 37 1 0.000000920 0.000000705 -0.000004427 38 1 -0.000000488 0.000001425 0.000001863 39 1 -0.000000288 0.000002601 0.000000477 40 1 0.000000431 -0.000002913 -0.000001013 41 1 -0.000000242 0.000002762 0.000000235 42 1 -0.000000420 -0.000004215 0.000003070 43 1 0.000000592 -0.000003443 -0.000001698 44 1 -0.000001366 0.000000456 0.000006240 45 1 0.000000398 -0.000001636 -0.000001316 46 1 -0.000000087 0.000002879 -0.000000556 47 1 0.000000108 0.000000346 -0.000000737 48 1 -0.000000343 0.000004880 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 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 0.000000422 RMS 0.000000055 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= -6.37D-12 DEPred=-1.40D-11 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.79504836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 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2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13053 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00001 -0.00001 0.01446 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 1.06434 -0.00000 0.00000 0.00000 0.00000 1.06435 D12 3.13148 -0.00000 0.00000 0.00000 0.00000 3.13148 D13 1.97098 0.00000 0.00000 0.00001 0.00001 1.97099 D14 -2.23643 0.00000 0.00000 0.00001 0.00001 -2.23642 D15 -0.16930 0.00000 0.00000 0.00001 0.00001 -0.16929 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01609 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00383 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00001 0.00001 0.01707 D27 -3.13135 0.00000 0.00000 0.00001 0.00001 -3.13134 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 -0.92532 -0.00000 0.00000 -0.00000 -0.00000 -0.92532 D31 1.22948 0.00000 0.00000 -0.00000 -0.00000 1.22947 D32 -3.00431 0.00000 0.00000 -0.00000 -0.00000 -3.00431 D33 -2.98647 0.00000 0.00000 -0.00000 -0.00000 -2.98647 D34 -0.83168 0.00000 0.00000 -0.00000 -0.00000 -0.83168 D35 1.21773 0.00000 0.00000 -0.00000 -0.00000 1.21772 D36 1.16954 -0.00000 0.00000 -0.00000 -0.00000 1.16954 D37 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D38 -0.90945 -0.00000 0.00000 -0.00000 -0.00000 -0.90945 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85266 -0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 0.00000 0.00000 0.00000 0.00000 -3.04002 D49 0.10125 0.00000 0.00000 0.00000 0.00000 0.10125 D50 1.18376 0.00000 0.00000 0.00000 0.00000 1.18376 D51 -1.95815 0.00000 0.00000 0.00000 0.00000 -1.95815 D52 -0.93773 -0.00000 0.00000 0.00000 0.00000 -0.93773 D53 2.20355 -0.00000 0.00000 0.00000 0.00000 2.20355 D54 1.12644 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04234 -0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04739 D60 -3.11335 0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00000 0.00001 0.00001 1.84480 D64 -1.29077 0.00000 0.00000 0.00001 0.00001 -1.29077 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27493 D66 0.87268 0.00000 0.00000 0.00001 0.00001 0.87269 D67 -0.18641 0.00000 0.00000 0.00001 0.00001 -0.18640 D68 2.96121 0.00000 0.00000 0.00001 0.00001 2.96121 D69 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00001 -0.00001 0.00360 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07021 0.00000 0.00000 0.00005 0.00005 -3.07017 D90 0.07108 0.00000 0.00000 0.00005 0.00005 0.07113 D91 0.07336 0.00000 0.00000 0.00005 0.00005 0.07341 D92 -3.06853 0.00000 0.00000 0.00005 0.00005 -3.06848 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 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=-1.864315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564377 2.599752 2 9 0 -3.557552 -0.955297 1.729929 3 9 0 -6.923242 -0.957195 -1.512704 4 8 0 -0.782802 0.323092 -1.210245 5 7 0 -2.190549 1.985939 0.815593 6 7 0 1.565209 -1.041312 0.233672 7 7 0 -1.982721 2.729264 -0.292257 8 7 0 -3.806380 3.454616 0.811069 9 7 0 8.667090 0.760904 -1.745555 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542945 0.272750 12 6 0 -1.380970 0.814012 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470681 -0.935638 15 6 0 0.493457 -1.360922 0.887027 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407207 -0.213273 -1.795956 18 6 0 2.658375 -0.932556 1.061921 19 6 0 -5.260545 -0.969098 0.133825 20 6 0 -4.733944 -0.399386 -2.159471 21 6 0 -3.286349 2.421599 1.449606 22 6 0 2.399052 -1.179727 2.382777 23 6 0 -5.637133 -0.774507 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976776 3.597027 -0.247081 26 6 0 5.120963 -0.528579 1.253767 27 6 0 4.037070 -0.265610 -0.881586 28 6 0 6.333039 -0.185198 0.687659 29 6 0 5.244447 0.078391 -1.459395 30 6 0 6.401138 0.120776 -0.675782 31 6 0 7.651164 0.474089 -1.265737 32 1 0 -1.516321 -1.984647 1.025804 33 1 0 -0.338650 1.115815 1.145258 34 1 0 -1.705262 0.377022 1.998948 35 1 0 -0.101530 -2.047655 -1.677052 36 1 0 -1.756195 -2.607072 -1.386123 37 1 0 -0.393825 -3.444347 -0.632701 38 1 0 -1.026850 1.259199 -1.300693 39 1 0 -2.679461 0.074646 -2.539644 40 1 0 -5.971754 -1.258826 0.891607 41 1 0 -5.066906 -0.258259 -3.176692 42 1 0 -3.653773 1.967948 2.354800 43 1 0 3.073766 -1.158465 3.221045 44 1 0 -3.098789 4.356363 -1.001125 45 1 0 5.086001 -0.768565 2.306828 46 1 0 3.137351 -0.299980 -1.477266 47 1 0 7.227825 -0.154605 1.292056 48 1 0 5.298337 0.314885 -2.512171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941219 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858867 7 N 5.852267 4.488354 6.283965 2.841157 1.350206 8 N 7.008609 4.511491 5.880376 4.799394 2.183562 9 N 9.328481 12.824439 15.686445 9.475163 11.222679 10 C 3.786651 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140885 6.358497 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101264 2.349997 4.127290 4.583627 21 C 5.785902 3.399348 5.780876 4.212635 1.338861 22 C 1.710311 5.996475 10.105913 5.029162 5.791541 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066794 5.110363 6.666144 25 C 6.972025 4.996952 6.157705 4.057075 2.083995 26 C 4.692373 8.702037 12.365272 6.453769 7.744224 27 C 4.963141 8.060643 11.000230 4.866802 6.836163 28 C 6.063411 9.975128 13.459813 7.382113 8.796690 29 C 6.277318 9.418890 12.211795 6.037358 8.005840 30 C 6.748412 10.301500 13.394087 7.206634 8.917405 31 C 8.171194 11.689845 14.646600 8.435500 10.172362 32 H 2.788439 2.392065 6.060897 3.296002 4.032905 33 H 3.236829 3.872038 7.397228 2.524694 2.072516 34 H 3.184700 2.297483 6.429554 3.339576 2.055346 35 H 4.386818 4.974420 6.910273 2.510474 5.181424 36 H 4.820695 3.960180 5.425540 3.092618 5.111943 37 H 3.909466 4.667608 7.042274 3.831247 5.900320 38 H 5.131441 4.526933 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648173 2.990834 5.848374 4.863906 2.123795 43 H 2.442502 6.799933 11.062959 6.058421 6.586842 44 H 7.925250 5.990230 6.566738 4.655621 3.121582 45 H 4.421346 8.664796 12.603425 6.928518 7.922074 46 H 4.892422 7.452334 10.082100 3.978331 6.234513 47 H 6.760323 10.823918 14.448651 8.405941 9.670300 48 H 7.097915 9.901290 12.328184 6.218949 8.363602 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927259 13.014603 0.000000 10 C 3.206179 2.955331 4.401943 10.344241 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578345 2.420361 3.594056 10.432446 1.543457 13 C 4.636144 3.281024 4.147219 11.760403 1.526419 14 C 2.980720 5.377092 6.881303 10.012144 2.539395 15 C 1.295252 4.924610 6.456297 8.845390 2.526145 16 C 5.505338 4.074049 4.245552 12.877106 2.557947 17 C 5.434147 3.598443 4.517668 12.113638 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389814 19 C 6.826866 4.960197 4.705581 14.159943 3.846170 20 C 6.768938 4.565541 4.953566 13.457538 3.829731 21 C 6.083408 2.197314 1.321092 12.484057 3.520772 22 C 2.309352 6.452593 7.902834 7.752256 4.739257 23 C 7.345174 5.140464 5.021259 14.397391 4.310279 24 C 2.448507 6.838678 8.751089 5.378752 5.505905 25 C 6.509603 1.320303 1.352112 12.077609 4.057655 26 C 3.734552 7.966559 9.785667 4.820137 6.773429 27 C 2.820569 6.749405 8.844483 4.820504 5.594700 28 C 4.865309 8.866013 10.773639 3.501919 7.877854 29 C 4.202024 7.785968 9.923275 3.501742 6.886285 30 C 5.056062 8.788651 10.840602 2.586256 7.930878 31 C 6.448528 9.942093 12.019650 1.159566 9.250665 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018090 2.715260 4.196048 9.464995 2.150613 34 H 3.977920 3.295398 3.911182 11.034236 2.194112 35 H 2.727931 5.317470 7.084606 9.207682 2.809729 36 H 4.013361 5.452003 6.765720 10.959806 2.750795 37 H 3.219160 6.383883 7.831073 10.051008 3.485419 38 H 3.790171 2.022801 4.123734 9.716928 1.926986 39 H 5.191711 3.547280 4.890954 11.394988 2.708223 40 H 7.568751 5.763573 5.187665 15.010986 4.704393 41 H 7.498580 5.172761 5.592549 13.845921 4.699424 42 H 6.386909 3.221634 2.148621 13.041225 3.915792 43 H 3.348711 7.281881 8.626987 7.722458 5.747012 44 H 7.239647 2.096558 2.144267 12.325479 4.891234 45 H 4.094917 8.304028 9.957259 5.620078 7.044831 46 H 2.438958 6.065946 8.218812 5.636973 4.839056 47 H 5.828520 9.780639 11.619445 3.483780 8.844228 48 H 4.828578 7.985678 10.188116 3.483552 7.229982 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793244 2.523255 3.432154 5.994423 5.376885 22 C 3.901946 4.473704 6.137182 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919847 5.544367 6.993954 5.289876 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641937 8.275848 6.581939 4.716048 27 C 5.193731 5.855717 7.017947 5.293073 4.109124 28 C 7.334761 7.787348 9.377853 7.640409 5.960100 29 C 6.552104 7.126236 8.283888 6.557439 5.490831 30 C 7.512357 8.003359 9.385771 7.633687 6.287965 31 C 8.884059 9.332886 10.683606 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517171 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716914 3.413998 5.323697 6.974763 42 H 4.944662 2.859096 3.758301 6.230453 5.516816 43 H 4.933402 5.329789 7.130543 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334654 6.773591 8.533625 6.910603 4.843365 46 H 4.539868 5.300238 6.186437 4.506441 3.702116 47 H 8.272125 8.666230 10.353248 8.623473 6.853537 48 H 7.012096 7.590830 8.540838 6.864719 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182204 6.836695 4.138304 4.804054 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083565 25 C 4.525765 4.135537 7.347485 5.119588 4.766151 26 C 9.090108 9.062555 2.502867 10.451030 10.430056 27 C 8.091975 7.500405 2.474437 9.379318 8.864625 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407841 8.663109 3.750576 10.676630 10.014323 30 C 10.429529 9.877753 4.258802 11.740449 11.245530 31 C 11.772410 11.092393 5.685472 13.067279 12.447997 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704006 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557749 3.782406 4.045058 5.572970 4.940524 36 H 3.381213 2.936678 5.318398 4.156160 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949286 2.842456 4.895571 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353325 4.695455 7.065952 4.017547 5.210536 43 H 7.544096 8.250254 2.210294 8.889742 9.512439 44 H 5.393296 4.648489 8.085404 5.858484 5.160683 45 H 9.206258 9.448585 2.733140 10.574174 10.794232 46 H 7.338472 6.552887 2.660271 8.577179 7.901429 47 H 11.206778 11.074437 4.640910 12.568384 12.452183 48 H 9.750473 8.750909 4.615154 10.960834 10.063858 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761446 8.801053 0.000000 24 C 7.896504 2.531827 9.738160 0.000000 25 C 2.087154 7.657223 5.202265 8.122705 0.000000 26 C 8.912059 3.017856 11.033334 1.399103 9.211218 27 C 8.141745 3.764941 9.692264 1.398723 8.032223 28 C 9.995428 4.397586 12.129768 2.417553 10.092156 29 C 9.312754 4.943826 10.918456 2.418304 9.024356 30 C 10.181280 5.202190 12.082163 2.792497 10.010663 31 C 11.436567 6.605410 13.347086 4.219186 11.124006 32 H 4.767348 4.221306 4.829482 5.677520 5.908320 33 H 3.238306 3.781003 6.088313 4.662175 3.880042 34 H 2.642330 4.406380 5.187464 5.937628 4.126721 35 H 6.316114 4.846485 5.701578 4.826161 6.494173 36 H 5.972459 5.788610 4.296658 6.344203 6.424802 37 H 6.863820 4.692736 5.909573 5.329492 7.510079 38 H 3.744417 5.590449 5.040292 5.599653 3.221451 39 H 4.668043 7.182965 3.362981 7.318972 4.213243 40 H 4.590022 8.502954 2.156413 9.959693 5.817715 41 H 5.635128 9.354001 2.137026 9.740807 5.273945 42 H 1.077115 6.822415 4.895926 8.238585 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441070 44 H 3.128030 8.504431 5.727308 8.732710 1.077061 45 H 9.000456 2.719286 11.276694 2.156617 9.517837 46 H 7.565547 4.027279 8.792236 2.139469 7.354085 47 H 10.826333 5.055452 13.115518 3.397027 10.980781 48 H 9.686627 5.882196 11.069699 3.398080 9.185890 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702910 5.016310 6.812743 6.247515 7.052023 34 H 6.926236 6.456379 8.163936 7.768383 8.540115 35 H 6.178327 4.575638 7.103821 5.757336 6.927433 36 H 7.654048 6.268886 8.694927 7.498405 8.630633 37 H 6.517158 5.458859 7.590526 6.699494 7.673557 38 H 6.893259 5.305091 7.759368 6.383468 7.540659 39 H 8.694853 6.926523 9.576437 7.997204 9.270027 40 H 11.122625 10.213092 12.353226 11.537700 12.547847 41 H 11.112818 9.388821 12.037329 10.458798 11.743690 42 H 9.189174 8.637827 10.351416 9.863916 10.662913 43 H 2.908256 4.307751 4.241244 5.305486 5.281394 44 H 9.824028 8.502789 10.603639 9.387260 10.406472 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370295 3.318741 0.000000 34 H 9.910111 2.561286 1.772633 0.000000 35 H 8.162882 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719875 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713527 4.021779 2.544967 3.482257 3.454438 39 H 10.416536 4.278552 4.487977 4.651808 3.448761 40 H 13.901116 4.516160 6.118424 4.701612 6.455988 41 H 12.881669 5.766112 6.551622 6.204152 5.486878 42 H 11.964176 4.685930 3.630312 2.540546 6.708154 43 H 6.614304 5.154664 4.596284 5.166270 5.904618 44 H 11.432566 6.842591 4.767230 5.174699 7.102949 45 H 4.570281 6.834511 5.858922 6.894085 6.664671 46 H 4.584586 5.546182 4.578722 5.999442 3.685734 47 H 2.667728 8.937563 7.673790 8.976767 8.131339 48 H 2.667347 8.015278 6.767119 8.330933 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977625 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206941 6.988946 4.556938 5.337552 4.233915 43 H 6.830299 5.665757 6.565536 8.234423 9.341187 44 H 7.102127 8.264602 3.738328 4.569024 6.585341 45 H 7.989596 6.769721 7.381936 9.192480 11.158725 46 H 5.410895 4.803076 4.450033 5.924888 9.460800 47 H 9.690194 8.521539 8.767032 10.624914 13.251737 48 H 7.718305 7.075658 6.509024 7.981461 11.877593 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392880 7.468911 0.000000 44 H 5.468209 4.156292 9.291958 0.000000 45 H 11.550365 9.158300 2.244305 10.207753 0.000000 46 H 8.378522 8.120813 4.776522 7.797287 4.282076 47 H 13.082082 11.137497 4.688810 11.499846 2.448289 48 H 10.402324 10.322805 6.323704 9.440791 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009707864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611546418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1278 574. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003594 -0.000002031 2 9 0.000000358 -0.000003313 -0.000000981 3 9 0.000000150 0.000000013 -0.000000507 4 8 -0.000000193 0.000001291 0.000000613 5 7 -0.000000437 -0.000001731 0.000003251 6 7 0.000000244 0.000000000 -0.000001347 7 7 -0.000001204 -0.000000554 0.000003401 8 7 -0.000001486 -0.000003025 0.000004499 9 7 -0.000000303 0.000004847 0.000000313 10 6 0.000000120 -0.000000287 -0.000000057 11 6 0.000000448 -0.000000603 -0.000001803 12 6 -0.000000220 -0.000001858 0.000001324 13 6 0.000000024 -0.000000209 -0.000000063 14 6 0.000000645 0.000000997 -0.000003109 15 6 0.000000561 -0.000000762 -0.000001742 16 6 0.000000143 -0.000001818 -0.000000249 17 6 -0.000000177 0.000001425 0.000000020 18 6 0.000000215 -0.000000827 -0.000001547 19 6 0.000000402 -0.000001689 -0.000000635 20 6 -0.000000160 0.000001504 0.000000010 21 6 -0.000000431 -0.000002461 0.000003939 22 6 0.000000484 -0.000002214 -0.000001532 23 6 0.000000032 -0.000000047 -0.000000499 24 6 0.000000280 0.000000481 -0.000000943 25 6 -0.000000496 0.000000378 0.000005855 26 6 0.000000252 -0.000000183 -0.000000974 27 6 0.000000038 0.000002354 -0.000000723 28 6 0.000000083 0.000000961 -0.000000804 29 6 -0.000000019 0.000003430 -0.000000126 30 6 -0.000000017 0.000002801 -0.000000479 31 6 -0.000000699 0.000003764 0.000000310 32 1 0.000000623 -0.000001810 -0.000002391 33 1 -0.000000239 -0.000001607 0.000001634 34 1 0.000000051 -0.000003174 0.000000791 35 1 0.000000410 0.000002199 -0.000002576 36 1 0.000000591 0.000001341 -0.000003176 37 1 0.000000897 0.000000749 -0.000004421 38 1 -0.000000543 0.000001446 0.000001950 39 1 -0.000000247 0.000002616 0.000000458 40 1 0.000000402 -0.000002922 -0.000001018 41 1 -0.000000225 0.000002769 0.000000247 42 1 -0.000000324 -0.000004168 0.000003049 43 1 0.000000614 -0.000003368 -0.000001640 44 1 -0.000001385 0.000000396 0.000006175 45 1 0.000000391 -0.000001571 -0.000001355 46 1 -0.000000071 0.000002829 -0.000000537 47 1 0.000000121 0.000000385 -0.000000687 48 1 -0.000000365 0.000004819 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 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 0.000000622 RMS 0.000000095 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= 1.27D-11 DEPred=-1.86D-11 R=-6.83D-01 Trust test=-6.83D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.42449541D-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: 0.29185 0.70815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 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0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 -0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 -0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 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Maximum Force 0.000001 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=-3.834522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599746 2 9 0 -3.557551 -0.955309 1.729926 3 9 0 -6.923243 -0.957192 -1.512704 4 8 0 -0.782804 0.323100 -1.210244 5 7 0 -2.190552 1.985937 0.815603 6 7 0 1.565211 -1.041312 0.233666 7 7 0 -1.982725 2.729268 -0.292243 8 7 0 -3.806391 3.454606 0.811081 9 7 0 8.667100 0.760887 -1.745552 10 6 0 -1.503991 -0.181537 -0.113308 11 6 0 -0.863007 -1.542943 0.272743 12 6 0 -1.380972 0.814010 1.059727 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470673 -0.935650 15 6 0 0.493457 -1.360921 0.887020 16 6 0 -3.929609 -0.773158 0.442977 17 6 0 -3.407210 -0.213263 -1.795954 18 6 0 2.658375 -0.932554 1.061917 19 6 0 -5.260544 -0.969102 0.133824 20 6 0 -4.733947 -0.399376 -2.159470 21 6 0 -3.286355 2.421590 1.449616 22 6 0 2.399051 -1.179722 2.382773 23 6 0 -5.637134 -0.774503 -1.182899 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976782 3.597029 -0.247064 26 6 0 5.120956 -0.528540 1.253775 27 6 0 4.037083 -0.265653 -0.881597 28 6 0 6.333034 -0.185164 0.687668 29 6 0 5.244462 0.078344 -1.459405 30 6 0 6.401144 0.120767 -0.675782 31 6 0 7.651172 0.474076 -1.265735 32 1 0 -1.516319 -1.984649 1.025795 33 1 0 -0.338652 1.115815 1.145263 34 1 0 -1.705262 0.377015 1.998951 35 1 0 -0.101528 -2.047643 -1.677061 36 1 0 -1.756193 -2.607062 -1.386136 37 1 0 -0.393822 -3.444340 -0.632717 38 1 0 -1.026853 1.259208 -1.300687 39 1 0 -2.679465 0.074662 -2.539642 40 1 0 -5.971752 -1.258837 0.891605 41 1 0 -5.066910 -0.258242 -3.176690 42 1 0 -3.653781 1.967933 2.354806 43 1 0 3.073764 -1.158460 3.221041 44 1 0 -3.098796 4.356368 -1.001104 45 1 0 5.085987 -0.768490 2.306843 46 1 0 3.137371 -0.300051 -1.477286 47 1 0 7.227813 -0.154539 1.292073 48 1 0 5.298359 0.314804 -2.512189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941212 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858872 7 N 5.852261 4.488357 6.283966 2.841158 1.350206 8 N 7.008603 4.511491 5.880367 4.799392 2.183562 9 N 9.328481 12.824444 15.686453 9.475173 11.222695 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543379 2.883947 6.361708 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520935 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785896 3.399348 5.780870 4.212633 1.338862 22 C 1.710311 5.996472 10.105911 5.029160 5.791535 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066797 5.110367 6.666149 25 C 6.972019 4.996955 6.157705 4.057075 2.083995 26 C 4.692372 8.702031 12.365270 6.453764 7.744208 27 C 4.963143 8.060654 11.000240 4.866822 6.836197 28 C 6.063410 9.975124 13.459813 7.382111 8.796680 29 C 6.277319 9.418901 12.211807 6.037377 8.005873 30 C 6.748412 10.301503 13.394093 7.206643 8.917417 31 C 8.171194 11.689850 14.646607 8.435510 10.172376 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236823 3.872039 7.397228 2.524694 2.072516 34 H 3.184694 2.297484 6.429553 3.339575 2.055346 35 H 4.386819 4.974420 6.910275 2.510474 5.181425 36 H 4.820697 3.960179 5.425541 3.092616 5.111943 37 H 3.909471 4.667605 7.042274 3.831247 5.900320 38 H 5.131436 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892258 40 H 6.938966 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648167 2.990832 5.848365 4.863904 2.123796 43 H 2.442501 6.799928 11.062957 6.058418 6.586835 44 H 7.925244 5.990233 6.566738 4.655621 3.121582 45 H 4.421344 8.664784 12.603419 6.928505 7.922038 46 H 4.892425 7.452352 10.082115 3.978367 6.234569 47 H 6.760322 10.823910 14.448648 8.405934 9.670278 48 H 7.097917 9.901306 12.328200 6.218977 8.363652 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927278 13.014625 0.000000 10 C 3.206182 2.955332 4.401940 10.344249 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578350 2.420361 3.594055 10.432457 1.543457 13 C 4.636147 3.281026 4.147213 11.760411 1.526419 14 C 2.980718 5.377093 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877113 2.557947 17 C 5.434150 3.598442 4.517659 12.113648 2.540580 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705575 14.159950 3.846170 20 C 6.768941 4.565541 4.953555 13.457548 3.829731 21 C 6.083413 2.197314 1.321092 12.484075 3.520770 22 C 2.309352 6.452587 7.902830 7.752256 4.739254 23 C 7.345176 5.140466 5.021250 14.397400 4.310279 24 C 2.448508 6.838684 8.751096 5.378752 5.505908 25 C 6.509608 1.320303 1.352112 12.077630 4.057655 26 C 3.734553 7.966541 9.785651 4.820137 6.773423 27 C 2.820570 6.749443 8.844522 4.820504 5.594716 28 C 4.865311 8.866002 10.773630 3.501919 7.877852 29 C 4.202024 7.786006 9.923315 3.501742 6.886300 30 C 5.056063 8.788665 10.840619 2.586256 7.930885 31 C 6.448529 9.942110 12.019670 1.159566 9.250672 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018095 2.715259 4.196050 9.465007 2.150614 34 H 3.977923 3.295398 3.911182 11.034244 2.194112 35 H 2.727929 5.317471 7.084604 9.207680 2.809729 36 H 4.013360 5.452003 6.765715 10.959804 2.750794 37 H 3.219157 6.383884 7.831069 10.051002 3.485419 38 H 3.790174 2.022802 4.123733 9.716941 1.926986 39 H 5.191715 3.547278 4.890944 11.395000 2.708223 40 H 7.568752 5.763576 5.187660 15.010992 4.704393 41 H 7.498584 5.172760 5.592537 13.845931 4.699424 42 H 6.386913 3.221634 2.148621 13.041242 3.915789 43 H 3.348711 7.281873 8.626982 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325502 4.891234 45 H 4.094919 8.303990 9.957220 5.620078 7.044818 46 H 2.438957 6.066010 8.218875 5.636973 4.839083 47 H 5.828521 9.780614 11.619421 3.483780 8.844221 48 H 4.828578 7.985736 10.188177 3.483552 7.230004 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649089 1.392206 3.573110 4.871414 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473699 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544371 6.993957 5.289875 3.574060 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641925 8.275844 6.581947 4.716049 27 C 5.193732 5.855743 7.017961 5.293061 4.109124 28 C 7.334762 7.787340 9.377852 7.640415 5.960101 29 C 6.552105 7.126261 8.283902 6.557429 5.490832 30 C 7.512358 8.003368 9.385777 7.633686 6.287966 31 C 8.884060 9.332896 10.683614 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334656 6.773563 8.533614 6.910619 4.843366 46 H 4.539869 5.300282 6.186459 4.506418 3.702117 47 H 8.272126 8.666213 10.353243 8.623483 6.853537 48 H 7.012097 7.590866 8.540858 6.864702 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182198 6.836696 4.138300 4.804047 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083569 25 C 4.525767 4.135535 7.347486 5.119590 4.766148 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091987 7.500419 2.474437 9.379328 8.864638 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407853 8.663124 3.750576 10.676641 10.014337 30 C 10.429535 9.877761 4.258803 11.740454 11.245538 31 C 11.772417 11.092402 5.685472 13.067285 12.448006 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202708 35 H 4.557750 3.782409 4.045057 5.572971 4.940527 36 H 3.381212 2.936679 5.318398 4.156160 3.786679 37 H 4.560057 4.568751 4.300786 5.513563 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353320 4.695447 7.065954 4.017541 5.210528 43 H 7.544093 8.250252 2.210294 8.889739 9.512437 44 H 5.393298 4.648487 8.085405 5.858486 5.160681 45 H 9.206247 9.448577 2.733140 10.574165 10.794225 46 H 7.338491 6.552909 2.660272 8.577195 7.901448 47 H 11.206772 11.074433 4.640910 12.568378 12.452180 48 H 9.750491 8.750930 4.615154 10.960850 10.063877 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761440 8.801051 0.000000 24 C 7.896510 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202265 8.122711 0.000000 26 C 8.912043 3.017854 11.033331 1.399103 9.211200 27 C 8.141780 3.764942 9.692275 1.398723 8.032262 28 C 9.995418 4.397585 12.129768 2.417553 10.092145 29 C 9.312789 4.943827 10.918468 2.418304 9.024398 30 C 10.181294 5.202190 12.082170 2.792497 10.010679 31 C 11.436584 6.605410 13.347093 4.219186 11.124025 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780997 6.088313 4.662180 3.880042 34 H 2.642331 4.406374 5.187464 5.937631 4.126722 35 H 6.316113 4.846487 5.701580 4.826161 6.494174 36 H 5.972456 5.788612 4.296659 6.344202 6.424801 37 H 6.863818 4.692741 5.909573 5.329490 7.510079 38 H 3.744416 5.590444 5.040293 5.599657 3.221452 39 H 4.668037 7.182964 3.362981 7.318976 4.213239 40 H 4.590019 8.502952 2.156412 9.959694 5.817718 41 H 5.635120 9.354001 2.137026 9.740811 5.273941 42 H 1.077115 6.822410 4.895918 8.238591 3.143566 43 H 7.510381 1.076282 9.768412 2.937890 8.441062 44 H 3.128030 8.504425 5.727308 8.732716 1.077061 45 H 9.000420 2.719283 11.276687 2.156618 9.517796 46 H 7.565603 4.027281 8.792253 2.139469 7.354151 47 H 10.826311 5.055450 13.115515 3.397027 10.980754 48 H 9.686680 5.882197 11.069716 3.398080 9.185954 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702895 5.016341 6.812734 6.247544 7.052034 34 H 6.926224 6.456400 8.163928 7.768403 8.540122 35 H 6.178334 4.575626 7.103827 5.757326 6.927431 36 H 7.654056 6.268876 8.694932 7.498396 8.630632 37 H 6.517171 5.458838 7.590536 6.699475 7.673553 38 H 6.893248 5.305118 7.759362 6.383495 7.540669 39 H 8.694851 6.926539 9.576439 7.997221 9.270036 40 H 11.122620 10.213101 12.353224 11.537710 12.547851 41 H 11.112817 9.388834 12.037331 10.458812 11.743699 42 H 9.189160 8.637858 10.351408 9.863948 10.662926 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824009 8.502831 10.603626 9.387304 10.406489 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370307 3.318742 0.000000 34 H 9.910119 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970877 2.478177 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544966 3.482256 3.454438 39 H 10.416546 4.278553 4.487976 4.651807 3.448765 40 H 13.901121 4.516159 6.118425 4.701613 6.455989 41 H 12.881679 5.766113 6.551621 6.204151 5.486881 42 H 11.964192 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596277 5.166264 5.904619 44 H 11.432587 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834514 5.858889 6.894058 6.664686 46 H 4.584586 5.546181 4.578775 5.999478 3.685709 47 H 2.667728 8.937565 7.673770 8.976751 8.131349 48 H 2.667347 8.015277 6.767161 8.330964 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337545 4.233910 43 H 6.830301 5.665762 6.565531 8.234422 9.341184 44 H 7.102126 8.264602 3.738329 4.569020 6.585343 45 H 7.989610 6.769749 7.381913 9.192473 11.158715 46 H 5.410876 4.803038 4.450082 5.924912 9.460816 47 H 9.690203 8.521557 8.767017 10.624911 13.251731 48 H 7.718290 7.075628 6.509066 7.981485 11.877608 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468206 4.156292 9.291950 0.000000 45 H 11.550360 9.158267 2.244299 10.207711 0.000000 46 H 8.378541 8.120863 4.776525 7.797357 4.282076 47 H 13.082080 11.137476 4.688806 11.499818 2.448288 48 H 10.402344 10.322852 6.323706 9.440860 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007688242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609526767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000708 -0.000003292 -0.000002061 2 9 0.000000407 -0.000003347 -0.000000762 3 9 0.000000085 0.000000007 -0.000000532 4 8 -0.000000242 0.000001391 0.000000642 5 7 -0.000000434 -0.000001692 0.000002896 6 7 0.000000342 0.000000141 -0.000001469 7 7 -0.000001059 -0.000000365 0.000003946 8 7 -0.000001174 -0.000002264 0.000004871 9 7 -0.000000398 0.000004824 0.000000368 10 6 -0.000000037 -0.000000294 0.000000038 11 6 0.000000430 -0.000000591 -0.000001876 12 6 -0.000000196 -0.000001782 0.000001344 13 6 0.000000032 -0.000000217 -0.000000178 14 6 0.000000597 0.000001014 -0.000003086 15 6 0.000000341 -0.000001046 -0.000001641 16 6 0.000000268 -0.000001700 -0.000000671 17 6 -0.000000097 0.000001390 0.000000237 18 6 0.000000393 -0.000000694 -0.000001242 19 6 0.000000245 -0.000001709 -0.000000668 20 6 -0.000000092 0.000001505 0.000000026 21 6 -0.000000430 -0.000002895 0.000003758 22 6 0.000000501 -0.000002442 -0.000001668 23 6 0.000000123 -0.000000049 -0.000000405 24 6 0.000000156 0.000000486 -0.000000978 25 6 -0.000000833 -0.000000325 0.000005322 26 6 0.000000265 -0.000000202 -0.000001034 27 6 -0.000000049 0.000002339 -0.000000586 28 6 0.000000084 0.000000901 -0.000000693 29 6 -0.000000173 0.000003465 -0.000000245 30 6 -0.000000098 0.000002740 -0.000000242 31 6 -0.000000284 0.000003885 0.000000079 32 1 0.000000647 -0.000001815 -0.000002378 33 1 -0.000000260 -0.000001629 0.000001651 34 1 0.000000054 -0.000003161 0.000000787 35 1 0.000000414 0.000002199 -0.000002593 36 1 0.000000610 0.000001336 -0.000003180 37 1 0.000000914 0.000000717 -0.000004423 38 1 -0.000000500 0.000001422 0.000001897 39 1 -0.000000293 0.000002597 0.000000473 40 1 0.000000410 -0.000002918 -0.000001008 41 1 -0.000000240 0.000002762 0.000000237 42 1 -0.000000403 -0.000004204 0.000003113 43 1 0.000000576 -0.000003406 -0.000001710 44 1 -0.000001396 0.000000439 0.000006200 45 1 0.000000397 -0.000001625 -0.000001349 46 1 -0.000000082 0.000002879 -0.000000555 47 1 0.000000120 0.000000344 -0.000000725 48 1 -0.000000350 0.000004884 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 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 0.000000162 RMS 0.000000029 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.86D-11 DEPred=-3.83D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.83634582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75372 0.24628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 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0.00000 -0.00000 -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 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-3.496311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599747 2 9 0 -3.557551 -0.955305 1.729928 3 9 0 -6.923244 -0.957192 -1.512702 4 8 0 -0.782804 0.323097 -1.210245 5 7 0 -2.190550 1.985937 0.815600 6 7 0 1.565210 -1.041313 0.233667 7 7 0 -1.982724 2.729266 -0.292248 8 7 0 -3.806389 3.454607 0.811076 9 7 0 8.667097 0.760894 -1.745552 10 6 0 -1.503991 -0.181538 -0.113309 11 6 0 -0.863008 -1.542945 0.272744 12 6 0 -1.380970 0.814010 1.059725 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774514 -2.470675 -0.935648 15 6 0 0.493457 -1.360923 0.887022 16 6 0 -3.929609 -0.773156 0.442978 17 6 0 -3.407210 -0.213266 -1.795954 18 6 0 2.658375 -0.932555 1.061918 19 6 0 -5.260545 -0.969100 0.133825 20 6 0 -4.733947 -0.399378 -2.159469 21 6 0 -3.286352 2.421593 1.449613 22 6 0 2.399050 -1.179723 2.382774 23 6 0 -5.637135 -0.774504 -1.182898 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976778 3.597030 -0.247067 26 6 0 5.120958 -0.528550 1.253773 27 6 0 4.037080 -0.265642 -0.881594 28 6 0 6.333035 -0.185172 0.687666 29 6 0 5.244458 0.078357 -1.459402 30 6 0 6.401142 0.120770 -0.675781 31 6 0 7.651170 0.474081 -1.265734 32 1 0 -1.516320 -1.984649 1.025797 33 1 0 -0.338650 1.115814 1.145260 34 1 0 -1.705260 0.377017 1.998950 35 1 0 -0.101528 -2.047646 -1.677059 36 1 0 -1.756194 -2.607065 -1.386133 37 1 0 -0.393823 -3.444343 -0.632714 38 1 0 -1.026852 1.259205 -1.300689 39 1 0 -2.679465 0.074657 -2.539643 40 1 0 -5.971752 -1.258833 0.891607 41 1 0 -5.066911 -0.258247 -3.176690 42 1 0 -3.653778 1.967937 2.354804 43 1 0 3.073763 -1.158460 3.221042 44 1 0 -3.098793 4.356368 -1.001109 45 1 0 5.085990 -0.768509 2.306840 46 1 0 3.137366 -0.300033 -1.477281 47 1 0 7.227815 -0.154555 1.292070 48 1 0 5.298353 0.314825 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941215 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858871 7 N 5.852265 4.488356 6.283965 2.841158 1.350206 8 N 7.008606 4.511489 5.880365 4.799391 2.183562 9 N 9.328481 12.824441 15.686452 9.475170 11.222688 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921527 4.310580 5.664834 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785899 3.399347 5.780871 4.212634 1.338862 22 C 1.710311 5.996471 10.105910 5.029160 5.791535 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066796 5.110366 6.666146 25 C 6.972022 4.996955 6.157708 4.057077 2.083995 26 C 4.692373 8.702031 12.365270 6.453766 7.744210 27 C 4.963142 8.060651 11.000238 4.866817 6.836187 28 C 6.063410 9.975124 13.459813 7.382111 8.796680 29 C 6.277319 9.418898 12.211804 6.037372 8.005863 30 C 6.748412 10.301502 13.394092 7.206641 8.917412 31 C 8.171193 11.689848 14.646606 8.435507 10.172370 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236827 3.872040 7.397228 2.524694 2.072516 34 H 3.184696 2.297485 6.429554 3.339575 2.055346 35 H 4.386818 4.974421 6.910275 2.510473 5.181424 36 H 4.820696 3.960181 5.425542 3.092616 5.111943 37 H 3.909469 4.667607 7.042275 3.831247 5.900320 38 H 5.131438 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938966 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648169 2.990831 5.848366 4.863904 2.123796 43 H 2.442501 6.799928 11.062956 6.058419 6.586835 44 H 7.925247 5.990233 6.566740 4.655622 3.121583 45 H 4.421344 8.664786 12.603420 6.928509 7.922046 46 H 4.892424 7.452347 10.082112 3.978358 6.234553 47 H 6.760322 10.823911 14.448649 8.405936 9.670281 48 H 7.097916 9.901302 12.328197 6.218970 8.363638 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927271 13.014618 0.000000 10 C 3.206182 2.955332 4.401940 10.344246 0.000000 11 C 2.479799 4.452501 5.824844 10.010199 1.553488 12 C 3.578348 2.420361 3.594055 10.432452 1.543457 13 C 4.636146 3.281025 4.147212 11.760408 1.526419 14 C 2.980719 5.377093 6.881299 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074051 4.245546 12.877111 2.557947 17 C 5.434150 3.598442 4.517658 12.113645 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826867 4.960198 4.705573 14.159948 3.846170 20 C 6.768941 4.565541 4.953554 13.457545 3.829731 21 C 6.083412 2.197314 1.321092 12.484068 3.520771 22 C 2.309352 6.452588 7.902830 7.752256 4.739255 23 C 7.345176 5.140465 5.021248 14.397398 4.310279 24 C 2.448508 6.838682 8.751094 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077622 4.057656 26 C 3.734553 7.966545 9.785655 4.820137 6.773424 27 C 2.820569 6.749432 8.844511 4.820504 5.594712 28 C 4.865310 8.866004 10.773631 3.501919 7.877852 29 C 4.202024 7.785995 9.923304 3.501742 6.886296 30 C 5.056063 8.788661 10.840613 2.586256 7.930882 31 C 6.448529 9.942104 12.019664 1.159566 9.250670 32 H 3.318611 4.916887 5.905593 10.905061 2.132821 33 H 3.018093 2.715259 4.196050 9.465001 2.150613 34 H 3.977921 3.295398 3.911182 11.034239 2.194112 35 H 2.727930 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452002 6.765714 10.959805 2.750794 37 H 3.219158 6.383884 7.831068 10.051005 3.485419 38 H 3.790174 2.022802 4.123732 9.716937 1.926986 39 H 5.191715 3.547278 4.890944 11.394997 2.708223 40 H 7.568752 5.763575 5.187658 15.010990 4.704393 41 H 7.498583 5.172760 5.592537 13.845929 4.699424 42 H 6.386911 3.221634 2.148621 13.041235 3.915789 43 H 3.348711 7.281874 8.626982 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325493 4.891235 45 H 4.094918 8.303999 9.957229 5.620078 7.044821 46 H 2.438957 6.065993 8.218858 5.636973 4.839076 47 H 5.828521 9.780619 11.619426 3.483780 8.844222 48 H 4.828578 7.985720 10.188160 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473699 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544369 6.993957 5.289876 3.574060 25 C 5.581897 3.464031 3.998316 6.491622 6.157108 26 C 6.148110 6.641926 8.275845 6.581945 4.716048 27 C 5.193732 5.855735 7.017957 5.293064 4.109124 28 C 7.334762 7.787340 9.377852 7.640414 5.960101 29 C 6.552105 7.126253 8.283898 6.557431 5.490832 30 C 7.512358 8.003364 9.385776 7.633686 6.287965 31 C 8.884060 9.332891 10.683611 8.931556 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436096 4.443676 4.779940 7.212148 7.011185 45 H 6.334656 6.773569 8.533617 6.910615 4.843366 46 H 4.539868 5.300269 6.186453 4.506424 3.702117 47 H 8.272126 8.666215 10.353244 8.623481 6.853537 48 H 7.012097 7.590855 8.540853 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182199 6.836695 4.138300 4.804048 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083569 25 C 4.525769 4.135538 7.347485 5.119592 4.766152 26 C 9.090104 9.062554 2.502867 10.451026 10.430055 27 C 8.091984 7.500416 2.474437 9.379325 8.864635 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407850 8.663121 3.750576 10.676639 10.014334 30 C 10.429533 9.877760 4.258803 11.740452 11.245537 31 C 11.772414 11.092400 5.685472 13.067284 12.448004 32 H 2.762491 3.830867 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631105 5.440120 5.704005 34 H 2.948165 4.200757 4.651271 4.234474 5.202709 35 H 4.557750 3.782409 4.045057 5.572972 4.940527 36 H 3.381213 2.936678 5.318398 4.156161 3.786679 37 H 4.560058 4.568751 4.300786 5.513564 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353319 4.695448 7.065952 4.017540 5.210528 43 H 7.544092 8.250252 2.210294 8.889739 9.512437 44 H 5.393299 4.648490 8.085405 5.858487 5.160684 45 H 9.206249 9.448579 2.733140 10.574167 10.794227 46 H 7.338486 6.552904 2.660272 8.577191 7.901444 47 H 11.206773 11.074434 4.640910 12.568379 12.452181 48 H 9.750486 8.750925 4.615154 10.960846 10.063873 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761441 8.801051 0.000000 24 C 7.896507 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202267 8.122708 0.000000 26 C 8.912046 3.017855 11.033332 1.399103 9.211203 27 C 8.141770 3.764941 9.692272 1.398724 8.032251 28 C 9.995419 4.397585 12.129768 2.417553 10.092145 29 C 9.312778 4.943827 10.918465 2.418304 9.024386 30 C 10.181288 5.202190 12.082168 2.792497 10.010672 31 C 11.436577 6.605410 13.347091 4.219186 11.124017 32 H 4.767347 4.221306 4.829482 5.677520 5.908322 33 H 3.238307 3.780997 6.088313 4.662177 3.880042 34 H 2.642331 4.406373 5.187465 5.937628 4.126722 35 H 6.316113 4.846487 5.701581 4.826161 6.494175 36 H 5.972456 5.788611 4.296660 6.344203 6.424803 37 H 6.863818 4.692740 5.909573 5.329491 7.510080 38 H 3.744416 5.590445 5.040293 5.599656 3.221453 39 H 4.668038 7.182964 3.362981 7.318976 4.213242 40 H 4.590019 8.502951 2.156413 9.959693 5.817719 41 H 5.635122 9.354001 2.137026 9.740811 5.273945 42 H 1.077115 6.822410 4.895918 8.238588 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441062 44 H 3.128030 8.504425 5.727310 8.732714 1.077061 45 H 9.000428 2.719284 11.276688 2.156618 9.517804 46 H 7.565587 4.027281 8.792249 2.139469 7.354134 47 H 10.826314 5.055450 13.115515 3.397027 10.980759 48 H 9.686664 5.882197 11.069712 3.398080 9.185936 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702897 5.016331 6.812734 6.247534 7.052029 34 H 6.926225 6.456393 8.163927 7.768396 8.540117 35 H 6.178333 4.575629 7.103826 5.757329 6.927432 36 H 7.654054 6.268879 8.694931 7.498399 8.630633 37 H 6.517168 5.458844 7.590534 6.699480 7.673555 38 H 6.893251 5.305111 7.759363 6.383488 7.540666 39 H 8.694852 6.926536 9.576439 7.997217 9.270034 40 H 11.122621 10.213099 12.353223 11.537707 12.547850 41 H 11.112818 9.388831 12.037331 10.458809 11.743698 42 H 9.189162 8.637849 10.351408 9.863938 10.662921 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824012 8.502819 10.603628 9.387292 10.406483 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370301 3.318743 0.000000 34 H 9.910114 2.561288 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970879 2.478177 4.894820 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482256 3.454438 39 H 10.416544 4.278552 4.487976 4.651808 3.448765 40 H 13.901119 4.516159 6.118425 4.701614 6.455990 41 H 12.881677 5.766112 6.551621 6.204151 5.486881 42 H 11.964185 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596278 5.166262 5.904619 44 H 11.432579 6.842593 4.767229 5.174700 7.102951 45 H 4.570280 6.834513 5.858896 6.894063 6.664682 46 H 4.584586 5.546181 4.578759 5.999467 3.685715 47 H 2.667728 8.937564 7.673773 8.976752 8.131347 48 H 2.667347 8.015277 6.767148 8.330954 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436652 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337546 4.233910 43 H 6.830301 5.665761 6.565532 8.234422 9.341183 44 H 7.102128 8.264603 3.738330 4.569024 6.585344 45 H 7.989607 6.769742 7.381919 9.192475 11.158717 46 H 5.410881 4.803048 4.450069 5.924907 9.460812 47 H 9.690201 8.521553 8.767020 10.624912 13.251732 48 H 7.718294 7.075636 6.509055 7.981480 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392879 7.468905 0.000000 44 H 5.468209 4.156292 9.291951 0.000000 45 H 11.550361 9.158273 2.244300 10.207720 0.000000 46 H 8.378537 8.120849 4.776525 7.797339 4.282076 47 H 13.082081 11.137479 4.688807 11.499823 2.448288 48 H 10.402340 10.322838 6.323706 9.440841 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008424812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610263339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003071 -0.000002118 2 9 0.000000431 -0.000003362 -0.000000699 3 9 0.000000038 -0.000000002 -0.000000542 4 8 -0.000000263 0.000001458 0.000000660 5 7 -0.000000462 -0.000001599 0.000002552 6 7 0.000000358 0.000000209 -0.000001613 7 7 -0.000000699 -0.000000016 0.000004538 8 7 -0.000000816 -0.000001529 0.000005395 9 7 -0.000000338 0.000004826 0.000000351 10 6 -0.000000140 -0.000000285 0.000000066 11 6 0.000000427 -0.000000585 -0.000001900 12 6 -0.000000230 -0.000001698 0.000001344 13 6 -0.000000004 -0.000000240 -0.000000245 14 6 0.000000569 0.000001004 -0.000003093 15 6 0.000000161 -0.000001254 -0.000001523 16 6 0.000000359 -0.000001652 -0.000000851 17 6 -0.000000039 0.000001380 0.000000378 18 6 0.000000519 -0.000000583 -0.000000956 19 6 0.000000217 -0.000001732 -0.000000634 20 6 -0.000000055 0.000001518 0.000000020 21 6 -0.000000568 -0.000003321 0.000003532 22 6 0.000000482 -0.000002614 -0.000001738 23 6 0.000000152 -0.000000044 -0.000000401 24 6 0.000000109 0.000000493 -0.000000984 25 6 -0.000001281 -0.000001205 0.000004696 26 6 0.000000352 -0.000000152 -0.000001043 27 6 -0.000000033 0.000002321 -0.000000630 28 6 0.000000096 0.000000960 -0.000000833 29 6 -0.000000037 0.000003444 -0.000000208 30 6 -0.000000008 0.000002738 -0.000000199 31 6 -0.000000529 0.000003833 0.000000167 32 1 0.000000666 -0.000001811 -0.000002384 33 1 -0.000000267 -0.000001654 0.000001663 34 1 0.000000053 -0.000003156 0.000000781 35 1 0.000000422 0.000002201 -0.000002600 36 1 0.000000620 0.000001335 -0.000003180 37 1 0.000000919 0.000000707 -0.000004420 38 1 -0.000000470 0.000001398 0.000001872 39 1 -0.000000325 0.000002597 0.000000482 40 1 0.000000402 -0.000002925 -0.000001007 41 1 -0.000000251 0.000002766 0.000000233 42 1 -0.000000456 -0.000004213 0.000003152 43 1 0.000000559 -0.000003427 -0.000001753 44 1 -0.000001389 0.000000476 0.000006237 45 1 0.000000380 -0.000001600 -0.000001326 46 1 -0.000000103 0.000002851 -0.000000577 47 1 0.000000068 0.000000370 -0.000000734 48 1 -0.000000361 0.000004845 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 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 0.000000383 RMS 0.000000071 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= 1.82D-11 DEPred=-3.50D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.63514152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01446 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 -0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 0.00000 0.00000 -0.00000 -0.00000 1.97098 D14 -2.23643 0.00000 0.00000 -0.00000 -0.00000 -2.23643 D15 -0.16929 0.00000 0.00000 -0.00000 -0.00000 -0.16930 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01608 -0.00000 0.00000 0.00000 0.00000 -3.01608 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00001 0.00001 0.01707 D27 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 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 -0.92532 -0.00000 0.00000 -0.00000 -0.00000 -0.92532 D31 1.22948 -0.00000 0.00000 -0.00000 -0.00000 1.22947 D32 -3.00431 -0.00000 0.00000 -0.00000 -0.00000 -3.00431 D33 -2.98647 -0.00000 0.00000 -0.00000 -0.00000 -2.98647 D34 -0.83168 0.00000 0.00000 -0.00000 -0.00000 -0.83168 D35 1.21772 -0.00000 0.00000 -0.00000 -0.00000 1.21772 D36 1.16954 -0.00000 0.00000 -0.00000 -0.00000 1.16954 D37 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D38 -0.90945 -0.00000 0.00000 -0.00000 -0.00000 -0.90945 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28796 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25148 D44 -0.85266 0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04003 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95816 D52 -0.93773 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 -0.00000 0.00000 -0.00000 -0.00000 2.20354 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04234 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 -0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 -0.00000 0.00000 -0.00002 -0.00002 1.84478 D64 -1.29077 -0.00000 0.00000 -0.00001 -0.00001 -1.29079 D65 -2.27493 -0.00000 0.00000 -0.00002 -0.00002 -2.27495 D66 0.87268 -0.00000 0.00000 -0.00001 -0.00001 0.87267 D67 -0.18640 -0.00000 0.00000 -0.00002 -0.00002 -0.18642 D68 2.96121 -0.00000 0.00000 -0.00001 -0.00001 2.96120 D69 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13567 -0.00000 0.00000 0.00000 0.00000 -3.13567 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13625 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D87 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07019 -0.00000 0.00000 -0.00006 -0.00006 -3.07025 D90 0.07110 -0.00000 0.00000 -0.00006 -0.00006 0.07104 D91 0.07338 -0.00000 0.00000 -0.00007 -0.00007 0.07332 D92 -3.06851 -0.00000 0.00000 -0.00007 -0.00007 -3.06858 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13460 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000311 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.683295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564365 2.599738 2 9 0 -3.557550 -0.955333 1.729919 3 9 0 -6.923243 -0.957194 -1.512712 4 8 0 -0.782808 0.323121 -1.210236 5 7 0 -2.190564 1.985934 0.815623 6 7 0 1.565214 -1.041309 0.233658 7 7 0 -1.982735 2.729276 -0.292216 8 7 0 -3.806409 3.454596 0.811107 9 7 0 8.667118 0.760846 -1.745555 10 6 0 -1.503994 -0.181529 -0.113306 11 6 0 -0.863005 -1.542937 0.272733 12 6 0 -1.380980 0.814008 1.059739 13 6 0 -2.968605 -0.394061 -0.487074 14 6 0 -0.774508 -2.470655 -0.935669 15 6 0 0.493460 -1.360915 0.887012 16 6 0 -3.929609 -0.773169 0.442972 17 6 0 -3.407213 -0.213243 -1.795952 18 6 0 2.658378 -0.932548 1.061911 19 6 0 -5.260543 -0.969117 0.133816 20 6 0 -4.733949 -0.399358 -2.159470 21 6 0 -3.286372 2.421577 1.449634 22 6 0 2.399050 -1.179711 2.382767 23 6 0 -5.637134 -0.774503 -1.182905 24 6 0 3.955793 -0.572924 0.480529 25 6 0 -2.976798 3.597030 -0.247035 26 6 0 5.120948 -0.528475 1.253786 27 6 0 4.037105 -0.265727 -0.881618 28 6 0 6.333029 -0.185109 0.687680 29 6 0 5.244487 0.078259 -1.459425 30 6 0 6.401156 0.120747 -0.675786 31 6 0 7.651187 0.474044 -1.265738 32 1 0 -1.516315 -1.984652 1.025781 33 1 0 -0.338662 1.115815 1.145279 34 1 0 -1.705271 0.377004 1.998957 35 1 0 -0.101524 -2.047617 -1.677076 36 1 0 -1.756188 -2.607043 -1.386155 37 1 0 -0.393814 -3.444324 -0.632744 38 1 0 -1.026858 1.259229 -1.300670 39 1 0 -2.679469 0.074694 -2.539637 40 1 0 -5.971750 -1.258864 0.891593 41 1 0 -5.066913 -0.258213 -3.176689 42 1 0 -3.653798 1.967911 2.354820 43 1 0 3.073762 -1.158452 3.221036 44 1 0 -3.098813 4.356375 -1.001069 45 1 0 5.085966 -0.768361 2.306869 46 1 0 3.137404 -0.300174 -1.477320 47 1 0 7.227797 -0.154432 1.292099 48 1 0 5.298397 0.314661 -2.512221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518630 4.240065 6.279780 0.000000 5 N 4.941199 3.369814 6.039983 2.975034 0.000000 6 N 2.557699 5.337500 8.666648 3.075664 4.858884 7 N 5.852246 4.488364 6.283971 2.841157 1.350206 8 N 7.008591 4.511499 5.880363 4.799389 2.183563 9 N 9.328481 12.824457 15.686466 9.475192 11.222732 10 C 3.786641 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119174 6.344871 2.384911 3.809209 12 C 3.543367 2.883950 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124102 2.411435 2.822542 14 C 3.954068 4.140879 6.358496 2.807247 4.993338 15 C 1.743265 4.157604 7.805712 2.977127 4.290744 16 C 5.210170 1.351978 3.580559 3.719853 3.282652 17 C 6.197011 3.606254 3.605018 2.741943 3.624492 18 C 2.533469 6.251761 9.921529 4.310581 5.664841 19 C 6.520931 2.334078 2.340035 4.850409 4.315317 20 C 7.351548 4.101264 2.349997 4.127291 4.583623 21 C 5.785885 3.399355 5.780866 4.212631 1.338862 22 C 1.710311 5.996469 10.105910 5.029155 5.791529 23 C 7.462314 3.583561 1.340232 4.976948 4.846955 24 C 3.971400 7.626109 11.066801 5.110374 6.666164 25 C 6.972005 4.996962 6.157704 4.057072 2.083995 26 C 4.692372 8.702025 12.365268 6.453755 7.744188 27 C 4.963144 8.060674 11.000256 4.866856 6.836261 28 C 6.063410 9.975122 13.459813 7.382108 8.796671 29 C 6.277320 9.418922 12.211824 6.037412 8.005938 30 C 6.748413 10.301514 13.394103 7.206659 8.917447 31 C 8.171194 11.689862 14.646619 8.435528 10.172410 32 H 2.788440 2.392060 6.060898 3.296001 4.032907 33 H 3.236806 3.872041 7.397228 2.524695 2.072515 34 H 3.184684 2.297486 6.429552 3.339575 2.055346 35 H 4.386823 4.974416 6.910274 2.510474 5.181425 36 H 4.820702 3.960173 5.425539 3.092616 5.111942 37 H 3.909482 4.667599 7.042272 3.831247 5.900320 38 H 5.131424 4.526937 6.302765 0.971616 2.522104 39 H 6.390509 4.478960 4.486533 2.329452 3.892253 40 H 6.938962 2.573574 2.603272 5.817687 4.983157 41 H 8.298897 5.180632 2.589083 4.749573 5.408154 42 H 5.648159 2.990839 5.848359 4.863902 2.123796 43 H 2.442500 6.799926 11.062955 6.058413 6.586828 44 H 7.925229 5.990240 6.566739 4.655617 3.121582 45 H 4.421343 8.664767 12.603410 6.928482 7.921984 46 H 4.892428 7.452384 10.082139 3.978428 6.234670 47 H 6.760320 10.823901 14.448644 8.405922 9.670249 48 H 7.097919 9.901335 12.328224 6.219027 8.363745 6 7 8 9 10 6 N 0.000000 7 N 5.204018 0.000000 8 N 7.028581 2.251488 0.000000 9 N 7.589603 10.927318 13.014672 0.000000 10 C 3.206189 2.955332 4.401939 10.344266 0.000000 11 C 2.479799 4.452501 5.824845 10.010202 1.553488 12 C 3.578362 2.420360 3.594055 10.432486 1.543457 13 C 4.636151 3.281028 4.147211 11.760426 1.526419 14 C 2.980714 5.377093 6.881297 10.012134 2.539395 15 C 1.295252 4.924610 6.456298 8.845392 2.526145 16 C 5.505343 4.074057 4.245551 12.877126 2.557947 17 C 5.434155 3.598441 4.517650 12.113663 2.540579 18 C 1.375804 6.064861 7.816867 6.845027 4.389818 19 C 6.826870 4.960206 4.705578 14.159963 3.846170 20 C 6.768945 4.565541 4.953546 13.457562 3.829731 21 C 6.083425 2.197314 1.321093 12.484117 3.520769 22 C 2.309352 6.452578 7.902826 7.752256 4.739252 23 C 7.345180 5.140470 5.021247 14.397413 4.310279 24 C 2.448509 6.838697 8.751113 5.378752 5.505916 25 C 6.509618 1.320303 1.352112 12.077676 4.057652 26 C 3.734555 7.966516 9.785629 4.820136 6.773417 27 C 2.820569 6.749512 8.844594 4.820504 5.594745 28 C 4.865313 8.865989 10.773620 3.501918 7.877850 29 C 4.202025 7.786078 9.923391 3.501742 6.886329 30 C 5.056065 8.788696 10.840655 2.586255 7.930899 31 C 6.448531 9.942146 12.019713 1.159567 9.250688 32 H 3.318611 4.916888 5.905594 10.905061 2.132821 33 H 3.018109 2.715258 4.196051 9.465041 2.150614 34 H 3.977935 3.295398 3.911182 11.034272 2.194112 35 H 2.727925 5.317471 7.084601 9.207672 2.809730 36 H 4.013356 5.452002 6.765711 10.959797 2.750793 37 H 3.219150 6.383883 7.831067 10.050984 3.485419 38 H 3.790181 2.022800 4.123730 9.716968 1.926986 39 H 5.191721 3.547273 4.890932 11.395017 2.708223 40 H 7.568754 5.763584 5.187667 15.011003 4.704393 41 H 7.498588 5.172758 5.592525 13.845946 4.699423 42 H 6.386926 3.221634 2.148621 13.041282 3.915788 43 H 3.348711 7.281863 8.626977 7.722458 5.747005 44 H 7.239661 2.096558 2.144267 12.325551 4.891232 45 H 4.094923 8.303929 9.957158 5.620077 7.044799 46 H 2.438956 6.066124 8.218986 5.636972 4.839131 47 H 5.828524 9.780579 11.619387 3.483780 8.844211 48 H 4.828578 7.985842 10.188288 3.483552 7.230044 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838850 4.483989 17 C 3.538437 3.649087 1.392205 3.573112 4.871416 18 C 3.659988 4.400781 5.861079 4.259202 2.213811 19 C 4.436994 4.368967 2.443190 4.850044 5.816301 20 C 4.712493 4.803952 2.431744 4.633048 6.126291 21 C 4.793242 2.523255 3.432147 5.994419 5.376887 22 C 3.901945 4.473695 6.137178 4.769699 2.429279 23 C 5.049920 5.066327 2.783876 5.155889 6.497124 24 C 4.919849 5.544385 6.993964 5.289872 3.574061 25 C 5.581894 3.464030 3.998312 6.491617 6.157107 26 C 6.148113 6.641911 8.275840 6.581959 4.716050 27 C 5.193733 5.855795 7.017984 5.293038 4.109126 28 C 7.334765 7.787336 9.377851 7.640423 5.960103 29 C 6.552107 7.126313 8.283926 6.557407 5.490834 30 C 7.512360 8.003393 9.385790 7.633679 6.287967 31 C 8.884062 9.332924 10.683628 8.931547 7.696393 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893252 4.193747 3.015162 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676880 3.756187 3.736639 39 H 3.718292 3.897199 2.125170 3.560954 4.885732 40 H 5.153927 5.039865 3.415770 5.640802 6.466016 41 H 5.587653 5.716911 3.413998 5.323702 6.974766 42 H 4.944660 2.859096 3.758293 6.230449 5.516819 43 H 4.933402 5.329778 7.130538 5.814573 3.485201 44 H 6.436093 4.443675 4.779937 7.212143 7.011183 45 H 6.334661 6.773523 8.533599 6.910645 4.843369 46 H 4.539869 5.300364 6.186496 4.506376 3.702118 47 H 8.272129 8.666193 10.353235 8.623498 6.853539 48 H 7.012098 7.590937 8.540892 6.864669 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618917 6.743602 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410795 4.182190 6.836704 4.138301 4.804039 22 C 6.631743 7.218618 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888034 7.715283 1.466499 9.231361 9.083575 25 C 4.525771 4.135527 7.347490 5.119593 4.766141 26 C 9.090098 9.062549 2.502867 10.451022 10.430052 27 C 8.092007 7.500442 2.474438 9.379346 8.864657 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407874 8.663148 3.750577 10.676660 10.014358 30 C 10.429545 9.877774 4.258803 11.740464 11.245549 31 C 11.772429 11.092416 5.685472 13.067297 12.448019 32 H 2.762490 3.830870 4.305379 3.980724 4.797099 33 H 4.117815 4.453453 3.631114 5.440121 5.704004 34 H 2.948164 4.200754 4.651281 4.234472 5.202706 35 H 4.557747 3.782411 4.045057 5.572968 4.940528 36 H 3.381207 2.936681 5.318397 4.156155 3.786681 37 H 4.560053 4.568754 4.300785 5.513558 5.517199 38 H 3.949290 2.842458 4.895573 4.994734 4.151020 39 H 3.343303 1.079622 6.517537 3.859901 2.142460 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353320 4.695439 7.065963 4.017539 5.210519 43 H 7.544090 8.250250 2.210294 8.889737 9.512435 44 H 5.393302 4.648479 8.085409 5.858490 5.160674 45 H 9.206233 9.448565 2.733141 10.574153 10.794214 46 H 7.338523 6.552945 2.660274 8.577223 7.901478 47 H 11.206764 11.074427 4.640909 12.568372 12.452175 48 H 9.750520 8.750964 4.615155 10.960877 10.063907 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761436 8.801050 0.000000 24 C 7.896528 2.531827 9.738167 0.000000 25 C 2.087154 7.657209 5.202263 8.122726 0.000000 26 C 8.912025 3.017853 11.033328 1.399103 9.211175 27 C 8.141845 3.764944 9.692293 1.398724 8.032336 28 C 9.995412 4.397584 12.129768 2.417553 10.092132 29 C 9.312858 4.943829 10.918487 2.418305 9.024476 30 C 10.181327 5.202190 12.082180 2.792498 10.010714 31 C 11.436622 6.605410 13.347105 4.219186 11.124067 32 H 4.767348 4.221306 4.829484 5.677520 5.908320 33 H 3.238308 3.780990 6.088313 4.662196 3.880042 34 H 2.642331 4.406373 5.187463 5.937645 4.126721 35 H 6.316111 4.846489 5.701579 4.826158 6.494171 36 H 5.972452 5.788614 4.296657 6.344200 6.424796 37 H 6.863817 4.692746 5.909571 5.329484 7.510076 38 H 3.744413 5.590437 5.040296 5.599666 3.221448 39 H 4.668026 7.182963 3.362981 7.318984 4.213226 40 H 4.590023 8.502950 2.156412 9.959698 5.817724 41 H 5.635110 9.354000 2.137026 9.740817 5.273931 42 H 1.077115 6.822410 4.895912 8.238609 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441054 44 H 3.128030 8.504416 5.727308 8.732731 1.077061 45 H 9.000366 2.719280 11.276676 2.156618 9.517731 46 H 7.565704 4.027285 8.792280 2.139469 7.354268 47 H 10.826282 5.055447 13.115509 3.397027 10.980717 48 H 9.686777 5.882200 11.069743 3.398080 9.186069 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708794 3.708962 2.447011 2.446705 1.426689 32 H 6.798948 6.118280 8.060079 7.492683 8.367459 33 H 5.702877 5.016404 6.812728 6.247605 7.052062 34 H 6.926214 6.456446 8.163926 7.768449 8.540145 35 H 6.178346 4.575602 7.103835 5.757304 6.927426 36 H 7.654066 6.268856 8.694940 7.498377 8.630627 37 H 6.517191 5.458797 7.590548 6.699435 7.673539 38 H 6.893232 5.305168 7.759354 6.383546 7.540690 39 H 8.694848 6.926564 9.576440 7.997247 9.270050 40 H 11.122617 10.213118 12.353223 11.537728 12.547860 41 H 11.112815 9.388852 12.037332 10.458833 11.743710 42 H 9.189145 8.637920 10.351404 9.864012 10.662959 43 H 2.908249 4.307756 4.241240 5.305490 5.281394 44 H 9.823981 8.502906 10.603612 9.387386 10.406525 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370338 3.318741 0.000000 34 H 9.910144 2.561288 1.772633 0.000000 35 H 8.162873 3.051399 4.246083 4.686578 0.000000 36 H 9.899813 2.502468 4.719874 4.512883 1.770736 37 H 8.970860 2.478176 4.894822 4.821651 1.768291 38 H 8.713564 4.021779 2.544965 3.482256 3.454439 39 H 10.416562 4.278556 4.487975 4.651805 3.448771 40 H 13.901132 4.516157 6.118426 4.701613 6.455985 41 H 12.881692 5.766116 6.551619 6.204148 5.486884 42 H 11.964229 4.685929 3.630315 2.540547 6.708152 43 H 6.614303 5.154663 4.596270 5.166261 5.904622 44 H 11.432630 6.842591 4.767229 5.174699 7.102946 45 H 4.570279 6.834519 5.858839 6.894024 6.664710 46 H 4.584585 5.546177 4.578874 5.999548 3.685663 47 H 2.667728 8.937568 7.673746 8.976735 8.131365 48 H 2.667347 8.015273 6.767244 8.331026 5.952896 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061811 4.609116 2.381026 0.000000 40 H 4.977619 6.181683 5.966470 4.938707 0.000000 41 H 4.436656 6.201678 4.705754 2.493301 4.286134 42 H 6.206934 6.988943 4.556935 5.337536 4.233912 43 H 6.830303 5.665767 6.565523 8.234420 9.341182 44 H 7.102121 8.264599 3.738325 4.569008 6.585351 45 H 7.989633 6.769792 7.381874 9.192461 11.158704 46 H 5.410840 4.802966 4.450170 5.924952 9.460841 47 H 9.690218 8.521582 8.766996 10.624906 13.251725 48 H 7.718261 7.075569 6.509141 7.981522 11.877632 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392877 7.468905 0.000000 44 H 5.468196 4.156292 9.291941 0.000000 45 H 11.550350 9.158218 2.244290 10.207642 0.000000 46 H 8.378569 8.120956 4.776531 7.797478 4.282077 47 H 13.082076 11.137451 4.688802 11.499777 2.448287 48 H 10.402373 10.322942 6.323710 9.440984 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900780 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4001621954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3603460502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2741 33. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003323 -0.000001886 2 9 0.000000350 -0.000003305 -0.000001023 3 9 0.000000188 0.000000030 -0.000000530 4 8 -0.000000190 0.000001322 0.000000541 5 7 -0.000000810 -0.000001804 0.000003460 6 7 0.000000076 0.000000093 -0.000001154 7 7 -0.000001078 -0.000000506 0.000003207 8 7 -0.000001083 -0.000003025 0.000004744 9 7 -0.000000499 0.000004807 0.000000410 10 6 0.000000240 -0.000000308 0.000000043 11 6 0.000000526 -0.000000713 -0.000001775 12 6 -0.000000030 -0.000001950 0.000001407 13 6 0.000000126 -0.000000177 0.000000090 14 6 0.000000649 0.000001047 -0.000003063 15 6 0.000000980 -0.000000872 -0.000001997 16 6 0.000000111 -0.000001812 -0.000000095 17 6 -0.000000240 0.000001439 -0.000000193 18 6 0.000000060 -0.000000674 -0.000001915 19 6 0.000000278 -0.000001671 -0.000000781 20 6 -0.000000176 0.000001488 -0.000000023 21 6 -0.000000541 -0.000002499 0.000003899 22 6 0.000000543 -0.000002488 -0.000001483 23 6 0.000000038 -0.000000083 -0.000000335 24 6 0.000000287 0.000000530 -0.000001045 25 6 -0.000000780 0.000000410 0.000005685 26 6 0.000000097 -0.000000267 -0.000000968 27 6 -0.000000024 0.000002356 -0.000000542 28 6 0.000000047 0.000000849 -0.000000564 29 6 -0.000000309 0.000003450 -0.000000198 30 6 -0.000000212 0.000002771 -0.000000429 31 6 -0.000000012 0.000003941 -0.000000012 32 1 0.000000575 -0.000001809 -0.000002348 33 1 -0.000000215 -0.000001618 0.000001627 34 1 0.000000021 -0.000003171 0.000000775 35 1 0.000000388 0.000002194 -0.000002563 36 1 0.000000566 0.000001321 -0.000003200 37 1 0.000000898 0.000000754 -0.000004434 38 1 -0.000000558 0.000001462 0.000001926 39 1 -0.000000191 0.000002626 0.000000431 40 1 0.000000456 -0.000002903 -0.000001018 41 1 -0.000000222 0.000002759 0.000000256 42 1 -0.000000310 -0.000004158 0.000002899 43 1 0.000000681 -0.000003409 -0.000001570 44 1 -0.000001374 0.000000409 0.000006163 45 1 0.000000402 -0.000001628 -0.000001364 46 1 -0.000000050 0.000002882 -0.000000497 47 1 0.000000229 0.000000340 -0.000000672 48 1 -0.000000338 0.000004893 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000098 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= 4.27D-11 DEPred=-2.68D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.48878775D-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: 0.43014 0.56986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 0.00000 0.00000 -0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 -0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.126483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564374 2.599743 2 9 0 -3.557550 -0.955316 1.729924 3 9 0 -6.923243 -0.957192 -1.512706 4 8 0 -0.782806 0.323107 -1.210242 5 7 0 -2.190556 1.985936 0.815609 6 7 0 1.565212 -1.041311 0.233663 7 7 0 -1.982730 2.729270 -0.292235 8 7 0 -3.806396 3.454604 0.811091 9 7 0 8.667106 0.760874 -1.745552 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542941 0.272739 12 6 0 -1.380974 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487074 14 6 0 -0.774512 -2.470667 -0.935657 15 6 0 0.493458 -1.360920 0.887017 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213257 -1.795954 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969107 0.133821 20 6 0 -4.733948 -0.399370 -2.159470 21 6 0 -3.286359 2.421587 1.449623 22 6 0 2.399050 -1.179719 2.382771 23 6 0 -5.637135 -0.774503 -1.182901 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247053 26 6 0 5.120953 -0.528517 1.253779 27 6 0 4.037090 -0.265678 -0.881604 28 6 0 6.333032 -0.185144 0.687672 29 6 0 5.244470 0.078315 -1.459412 30 6 0 6.401148 0.120761 -0.675782 31 6 0 7.651177 0.474066 -1.265735 32 1 0 -1.516318 -1.984651 1.025790 33 1 0 -0.338655 1.115815 1.145267 34 1 0 -1.705264 0.377012 1.998952 35 1 0 -0.101527 -2.047634 -1.677067 36 1 0 -1.756192 -2.607056 -1.386142 37 1 0 -0.393819 -3.444335 -0.632727 38 1 0 -1.026855 1.259214 -1.300682 39 1 0 -2.679467 0.074672 -2.539641 40 1 0 -5.971751 -1.258845 0.891601 41 1 0 -5.066912 -0.258234 -3.176689 42 1 0 -3.653784 1.967927 2.354813 43 1 0 3.073763 -1.158459 3.221039 44 1 0 -3.098802 4.356372 -1.001091 45 1 0 5.085979 -0.768445 2.306853 46 1 0 3.137382 -0.300094 -1.477298 47 1 0 7.227807 -0.154502 1.292083 48 1 0 5.298372 0.314755 -2.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941208 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852257 4.488358 6.283966 2.841157 1.350206 8 N 7.008599 4.511493 5.880367 4.799392 2.183562 9 N 9.328481 12.824448 15.686458 9.475179 11.222706 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883948 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664837 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101264 2.349997 4.127291 4.583625 21 C 5.785892 3.399351 5.780871 4.212634 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972015 4.996957 6.157706 4.057075 2.083995 26 C 4.692372 8.702028 12.365269 6.453761 7.744200 27 C 4.963143 8.060661 11.000246 4.866834 6.836218 28 C 6.063410 9.975123 13.459813 7.382110 8.796676 29 C 6.277319 9.418908 12.211813 6.037389 8.005895 30 C 6.748412 10.301506 13.394097 7.206648 8.917427 31 C 8.171193 11.689853 14.646611 8.435516 10.172387 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910274 2.510474 5.181424 36 H 4.820698 3.960178 5.425541 3.092616 5.111943 37 H 3.909474 4.667604 7.042274 3.831247 5.900320 38 H 5.131433 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478960 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990836 5.848367 4.863904 2.123796 43 H 2.442501 6.799927 11.062956 6.058417 6.586833 44 H 7.925240 5.990235 6.566739 4.655621 3.121582 45 H 4.421344 8.664777 12.603415 6.928497 7.922019 46 H 4.892426 7.452363 10.082124 3.978388 6.234603 47 H 6.760321 10.823906 14.448646 8.405930 9.670267 48 H 7.097917 9.901316 12.328209 6.218994 8.363683 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589602 10.927292 13.014640 0.000000 10 C 3.206184 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281025 4.147214 11.760416 1.526419 14 C 2.980717 5.377093 6.881300 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074052 4.245549 12.877117 2.557947 17 C 5.434152 3.598441 4.517658 12.113653 2.540579 18 C 1.375804 6.064860 7.816862 6.845027 4.389816 19 C 6.826868 4.960199 4.705577 14.159954 3.846170 20 C 6.768942 4.565540 4.953555 13.457553 3.829731 21 C 6.083417 2.197314 1.321093 12.484087 3.520771 22 C 2.309352 6.452585 7.902828 7.752256 4.739254 23 C 7.345177 5.140465 5.021251 14.397404 4.310279 24 C 2.448508 6.838689 8.751101 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077645 4.057655 26 C 3.734554 7.966533 9.785642 4.820136 6.773421 27 C 2.820570 6.749467 8.844546 4.820504 5.594726 28 C 4.865311 8.865998 10.773625 3.501918 7.877851 29 C 4.202024 7.786031 9.923340 3.501742 6.886310 30 C 5.056064 8.788676 10.840630 2.586255 7.930889 31 C 6.448530 9.942123 12.019683 1.159567 9.250677 32 H 3.318611 4.916887 5.905594 10.905061 2.132821 33 H 3.018099 2.715259 4.196050 9.465017 2.150614 34 H 3.977926 3.295398 3.911182 11.034252 2.194112 35 H 2.727928 5.317470 7.084603 9.207678 2.809729 36 H 4.013359 5.452002 6.765715 10.959802 2.750794 37 H 3.219155 6.383883 7.831069 10.050996 3.485419 38 H 3.790177 2.022801 4.123733 9.716950 1.926986 39 H 5.191717 3.547276 4.890942 11.395006 2.708223 40 H 7.568753 5.763577 5.187663 15.010995 4.704393 41 H 7.498585 5.172758 5.592536 13.845937 4.699424 42 H 6.386917 3.221634 2.148621 13.041253 3.915790 43 H 3.348711 7.281871 8.626980 7.722458 5.747008 44 H 7.239656 2.096558 2.144267 12.325518 4.891234 45 H 4.094920 8.303969 9.957197 5.620077 7.044811 46 H 2.438957 6.066050 8.218913 5.636972 4.839099 47 H 5.828522 9.780602 11.619407 3.483780 8.844217 48 H 4.828578 7.985773 10.188214 3.483552 7.230017 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641919 8.275843 6.581951 4.716049 27 C 5.193733 5.855760 7.017969 5.293054 4.109125 28 C 7.334763 7.787337 9.377851 7.640418 5.960101 29 C 6.552106 7.126278 8.283910 6.557422 5.490833 30 C 7.512359 8.003376 9.385782 7.633684 6.287966 31 C 8.884061 9.332904 10.683618 8.931553 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758297 6.230451 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779939 7.212147 7.011184 45 H 6.334658 6.773548 8.533609 6.910628 4.843367 46 H 4.539869 5.300309 6.186472 4.506404 3.702117 47 H 8.272127 8.666205 10.353240 8.623489 6.853538 48 H 7.012097 7.590890 8.540869 6.864691 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410796 4.182198 6.836698 4.138302 4.804047 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135535 7.347487 5.119592 4.766148 26 C 9.090101 9.062552 2.502867 10.451024 10.430053 27 C 8.091993 7.500427 2.474437 9.379334 8.864644 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407860 8.663132 3.750577 10.676648 10.014344 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772420 11.092407 5.685472 13.067289 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440120 5.704005 34 H 2.948164 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381211 2.936680 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300785 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353322 4.695447 7.065955 4.017543 5.210528 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648486 8.085407 5.858487 5.160681 45 H 9.206242 9.448573 2.733141 10.574160 10.794221 46 H 7.338502 6.552921 2.660273 8.577205 7.901458 47 H 11.206769 11.074431 4.640909 12.568375 12.452178 48 H 9.750501 8.750942 4.615154 10.960860 10.063888 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202266 8.122716 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211190 27 C 8.141801 3.764943 9.692281 1.398724 8.032287 28 C 9.995414 4.397585 12.129768 2.417553 10.092139 29 C 9.312811 4.943828 10.918474 2.418304 9.024424 30 C 10.181303 5.202190 12.082173 2.792497 10.010690 31 C 11.436595 6.605410 13.347097 4.219186 11.124038 32 H 4.767348 4.221305 4.829483 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662184 3.880042 34 H 2.642331 4.406373 5.187464 5.937634 4.126721 35 H 6.316113 4.846488 5.701580 4.826160 6.494174 36 H 5.972456 5.788612 4.296659 6.344202 6.424801 37 H 6.863819 4.692742 5.909573 5.329488 7.510079 38 H 3.744416 5.590443 5.040293 5.599661 3.221452 39 H 4.668036 7.182964 3.362981 7.318979 4.213237 40 H 4.590021 8.502950 2.156413 9.959695 5.817720 41 H 5.635120 9.354000 2.137026 9.740813 5.273941 42 H 1.077115 6.822409 4.895919 8.238595 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441060 44 H 3.128030 8.504423 5.727309 8.732721 1.077061 45 H 9.000399 2.719282 11.276683 2.156618 9.517772 46 H 7.565637 4.027283 8.792262 2.139469 7.354192 47 H 10.826298 5.055449 13.115512 3.397027 10.980740 48 H 9.686712 5.882198 11.069726 3.398080 9.185993 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702887 5.016361 6.812730 6.247563 7.052042 34 H 6.926219 6.456415 8.163925 7.768417 8.540128 35 H 6.178339 4.575618 7.103831 5.757319 6.927430 36 H 7.654060 6.268870 8.694935 7.498390 8.630631 37 H 6.517178 5.458824 7.590540 6.699461 7.673548 38 H 6.893243 5.305136 7.759360 6.383513 7.540677 39 H 8.694850 6.926548 9.576439 7.997230 9.270041 40 H 11.122619 10.213107 12.353223 11.537716 12.547854 41 H 11.112817 9.388841 12.037331 10.458820 11.743703 42 H 9.189152 8.637878 10.351404 9.863968 10.662935 43 H 2.908252 4.307754 4.241241 5.305488 5.281393 44 H 9.823999 8.502857 10.603621 9.387333 10.406501 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318742 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278553 4.487976 4.651807 3.448766 40 H 13.901124 4.516158 6.118425 4.701613 6.455988 41 H 12.881684 5.766114 6.551620 6.204150 5.486881 42 H 11.964202 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596275 5.166262 5.904621 44 H 11.432601 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858871 6.894045 6.664695 46 H 4.584586 5.546179 4.578808 5.999501 3.685694 47 H 2.667728 8.937566 7.673761 8.976744 8.131355 48 H 2.667347 8.015275 6.767188 8.330984 5.952919 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977623 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337545 4.233913 43 H 6.830301 5.665763 6.565529 8.234421 9.341182 44 H 7.102126 8.264602 3.738329 4.569019 6.585346 45 H 7.989618 6.769763 7.381900 9.192469 11.158711 46 H 5.410864 4.803013 4.450113 5.924926 9.460824 47 H 9.690209 8.521565 8.767010 10.624909 13.251728 48 H 7.718281 7.075607 6.509092 7.981498 11.877616 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468205 4.156292 9.291948 0.000000 45 H 11.550356 9.158247 2.244295 10.207687 0.000000 46 H 8.378551 8.120894 4.776527 7.797399 4.282076 47 H 13.082079 11.137464 4.688804 11.499803 2.448288 48 H 10.402354 10.322881 6.323707 9.440903 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005531800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607370350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2789 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3317 2914. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003266 -0.000002003 2 9 0.000000408 -0.000003342 -0.000000786 3 9 0.000000114 0.000000011 -0.000000525 4 8 -0.000000211 0.000001361 0.000000632 5 7 -0.000000520 -0.000001771 0.000003040 6 7 0.000000342 0.000000141 -0.000001391 7 7 -0.000000833 -0.000000171 0.000003838 8 7 -0.000000936 -0.000002289 0.000005042 9 7 -0.000000443 0.000004806 0.000000391 10 6 0.000000005 -0.000000295 0.000000019 11 6 0.000000434 -0.000000633 -0.000001890 12 6 -0.000000140 -0.000001870 0.000001341 13 6 0.000000050 -0.000000203 -0.000000135 14 6 0.000000601 0.000001025 -0.000003098 15 6 0.000000439 -0.000001038 -0.000001710 16 6 0.000000212 -0.000001725 -0.000000583 17 6 -0.000000145 0.000001400 0.000000141 18 6 0.000000337 -0.000000663 -0.000001353 19 6 0.000000248 -0.000001704 -0.000000703 20 6 -0.000000103 0.000001501 0.000000040 21 6 -0.000000669 -0.000002763 0.000003649 22 6 0.000000539 -0.000002465 -0.000001676 23 6 0.000000115 -0.000000053 -0.000000397 24 6 0.000000182 0.000000493 -0.000000962 25 6 -0.000001101 -0.000000466 0.000005266 26 6 0.000000184 -0.000000208 -0.000001030 27 6 -0.000000063 0.000002317 -0.000000543 28 6 0.000000067 0.000000887 -0.000000592 29 6 -0.000000247 0.000003444 -0.000000279 30 6 -0.000000166 0.000002731 -0.000000261 31 6 -0.000000101 0.000003939 -0.000000001 32 1 0.000000626 -0.000001814 -0.000002364 33 1 -0.000000233 -0.000001620 0.000001646 34 1 0.000000040 -0.000003160 0.000000792 35 1 0.000000407 0.000002195 -0.000002578 36 1 0.000000604 0.000001334 -0.000003181 37 1 0.000000909 0.000000724 -0.000004418 38 1 -0.000000516 0.000001448 0.000001904 39 1 -0.000000277 0.000002604 0.000000472 40 1 0.000000416 -0.000002919 -0.000001012 41 1 -0.000000235 0.000002764 0.000000242 42 1 -0.000000373 -0.000004203 0.000003063 43 1 0.000000582 -0.000003411 -0.000001697 44 1 -0.000001370 0.000000423 0.000006211 45 1 0.000000405 -0.000001600 -0.000001360 46 1 -0.000000064 0.000002864 -0.000000550 47 1 0.000000154 0.000000367 -0.000000713 48 1 -0.000000332 0.000004870 0.000000059 ------------------------------------------------------------------- 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 0.000000019 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -7.23D-11 DEPred=-3.13D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.71117625D-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= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000011 0.000004 NO Predicted change in Energy=-1.238889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599740 2 9 0 -3.557549 -0.955321 1.729923 3 9 0 -6.923244 -0.957191 -1.512705 4 8 0 -0.782807 0.323111 -1.210242 5 7 0 -2.190557 1.985935 0.815613 6 7 0 1.565212 -1.041311 0.233660 7 7 0 -1.982731 2.729272 -0.292229 8 7 0 -3.806400 3.454600 0.811097 9 7 0 8.667110 0.760867 -1.745551 10 6 0 -1.503993 -0.181534 -0.113308 11 6 0 -0.863006 -1.542941 0.272736 12 6 0 -1.380975 0.814008 1.059732 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774511 -2.470664 -0.935663 15 6 0 0.493458 -1.360920 0.887014 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407212 -0.213252 -1.795953 18 6 0 2.658376 -0.932551 1.061913 19 6 0 -5.260544 -0.969108 0.133821 20 6 0 -4.733949 -0.399365 -2.159469 21 6 0 -3.286362 2.421582 1.449627 22 6 0 2.399049 -1.179717 2.382769 23 6 0 -5.637135 -0.774502 -1.182901 24 6 0 3.955790 -0.572924 0.480532 25 6 0 -2.976789 3.597031 -0.247045 26 6 0 5.120950 -0.528499 1.253783 27 6 0 4.037096 -0.265698 -0.881610 28 6 0 6.333030 -0.185128 0.687677 29 6 0 5.244477 0.078294 -1.459417 30 6 0 6.401151 0.120757 -0.675782 31 6 0 7.651181 0.474060 -1.265735 32 1 0 -1.516317 -1.984652 1.025786 33 1 0 -0.338656 1.115814 1.145269 34 1 0 -1.705264 0.377008 1.998953 35 1 0 -0.101526 -2.047629 -1.677071 36 1 0 -1.756191 -2.607052 -1.386148 37 1 0 -0.393818 -3.444332 -0.632735 38 1 0 -1.026856 1.259218 -1.300679 39 1 0 -2.679469 0.074679 -2.539640 40 1 0 -5.971751 -1.258849 0.891600 41 1 0 -5.066914 -0.258226 -3.176688 42 1 0 -3.653787 1.967920 2.354815 43 1 0 3.073762 -1.158457 3.221038 44 1 0 -3.098804 4.356374 -1.001082 45 1 0 5.085972 -0.768410 2.306860 46 1 0 3.137391 -0.300127 -1.477307 47 1 0 7.227802 -0.154471 1.292091 48 1 0 5.298383 0.314718 -2.512208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941205 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666647 3.075662 4.858878 7 N 5.852254 4.488360 6.283967 2.841158 1.350206 8 N 7.008596 4.511493 5.880364 4.799391 2.183562 9 N 9.328481 12.824450 15.686462 9.475184 11.222713 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543372 2.883948 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411435 2.822542 14 C 3.954066 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210171 1.351978 3.580559 3.719853 3.282649 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251759 9.921528 4.310581 5.664837 19 C 6.520932 2.334078 2.340035 4.850409 4.315315 20 C 7.351548 4.101265 2.349997 4.127291 4.583625 21 C 5.785889 3.399351 5.780868 4.212633 1.338862 22 C 1.710311 5.996468 10.105909 5.029157 5.791530 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066799 5.110371 6.666155 25 C 6.972011 4.996958 6.157706 4.057075 2.083995 26 C 4.692372 8.702025 12.365268 6.453759 7.744192 27 C 4.963144 8.060665 11.000250 4.866843 6.836233 28 C 6.063410 9.975121 13.459813 7.382109 8.796671 29 C 6.277320 9.418912 12.211818 6.037398 8.005910 30 C 6.748413 10.301508 13.394100 7.206652 8.917432 31 C 8.171194 11.689856 14.646615 8.435521 10.172393 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236815 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297486 6.429553 3.339575 2.055346 35 H 4.386822 4.974419 6.910275 2.510474 5.181425 36 H 4.820699 3.960178 5.425541 3.092616 5.111943 37 H 3.909476 4.667603 7.042274 3.831247 5.900320 38 H 5.131430 4.526935 6.302763 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329452 3.892256 40 H 6.938962 2.573574 2.603272 5.817686 4.983154 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648161 2.990834 5.848362 4.863903 2.123796 43 H 2.442501 6.799925 11.062954 6.058416 6.586829 44 H 7.925236 5.990237 6.566740 4.655621 3.121582 45 H 4.421343 8.664771 12.603412 6.928491 7.922001 46 H 4.892427 7.452371 10.082131 3.978404 6.234629 47 H 6.760320 10.823902 14.448645 8.405926 9.670256 48 H 7.097918 9.901323 12.328216 6.219007 8.363706 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028575 2.251488 0.000000 9 N 7.589603 10.927299 13.014649 0.000000 10 C 3.206186 2.955333 4.401939 10.344258 0.000000 11 C 2.479799 4.452501 5.824844 10.010201 1.553488 12 C 3.578355 2.420361 3.594055 10.432471 1.543457 13 C 4.636149 3.281027 4.147211 11.760420 1.526419 14 C 2.980717 5.377093 6.881298 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074054 4.245548 12.877121 2.557947 17 C 5.434153 3.598442 4.517654 12.113658 2.540579 18 C 1.375804 6.064859 7.816862 6.845028 4.389816 19 C 6.826868 4.960201 4.705575 14.159958 3.846170 20 C 6.768944 4.565541 4.953550 13.457558 3.829731 21 C 6.083419 2.197314 1.321092 12.484095 3.520770 22 C 2.309352 6.452581 7.902825 7.752256 4.739252 23 C 7.345178 5.140467 5.021247 14.397408 4.310279 24 C 2.448508 6.838690 8.751104 5.378752 5.505912 25 C 6.509614 1.320303 1.352112 12.077654 4.057655 26 C 3.734554 7.966524 9.785633 4.820137 6.773418 27 C 2.820569 6.749484 8.844563 4.820504 5.594733 28 C 4.865312 8.865992 10.773620 3.501919 7.877849 29 C 4.202025 7.786048 9.923359 3.501742 6.886317 30 C 5.056064 8.788682 10.840637 2.586256 7.930892 31 C 6.448530 9.942130 12.019692 1.159566 9.250681 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018101 2.715259 4.196050 9.465023 2.150614 34 H 3.977927 3.295398 3.911182 11.034256 2.194112 35 H 2.727928 5.317471 7.084602 9.207677 2.809729 36 H 4.013358 5.452003 6.765713 10.959801 2.750794 37 H 3.219154 6.383884 7.831068 10.050994 3.485419 38 H 3.790179 2.022802 4.123732 9.716957 1.926986 39 H 5.191719 3.547276 4.890938 11.395011 2.708223 40 H 7.568753 5.763579 5.187661 15.010998 4.704393 41 H 7.498586 5.172759 5.592531 13.845942 4.699424 42 H 6.386918 3.221634 2.148621 13.041261 3.915788 43 H 3.348711 7.281867 8.626977 7.722458 5.747006 44 H 7.239658 2.096558 2.144267 12.325528 4.891234 45 H 4.094921 8.303951 9.957178 5.620078 7.044805 46 H 2.438956 6.066079 8.218941 5.636972 4.839112 47 H 5.828523 9.780590 11.619395 3.483780 8.844214 48 H 4.828578 7.985799 10.188242 3.483552 7.230027 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400776 5.861078 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803953 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432148 5.994420 5.376885 22 C 3.901945 4.473695 6.137178 4.769698 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544377 6.993961 5.289874 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641913 8.275841 6.581955 4.716049 27 C 5.193733 5.855772 7.017975 5.293048 4.109125 28 C 7.334764 7.787333 9.377851 7.640421 5.960102 29 C 6.552106 7.126289 8.283916 6.557417 5.490833 30 C 7.512360 8.003379 9.385785 7.633683 6.287967 31 C 8.884062 9.332909 10.683622 8.931552 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718291 3.897201 2.125170 3.560951 4.885731 40 H 5.153928 5.039864 3.415770 5.640805 6.466016 41 H 5.587652 5.716912 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758294 6.230449 5.516816 43 H 4.933402 5.329778 7.130538 5.814572 3.485201 44 H 6.436095 4.443675 4.779939 7.212147 7.011184 45 H 6.334659 6.773535 8.533604 6.910636 4.843368 46 H 4.539869 5.300329 6.186482 4.506394 3.702117 47 H 8.272128 8.666197 10.353237 8.623494 6.853538 48 H 7.012098 7.590906 8.540878 6.864684 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182194 6.836698 4.138300 4.804043 22 C 6.631742 7.218618 1.368577 7.985706 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715281 1.466499 9.231359 9.083573 25 C 4.525770 4.135533 7.347487 5.119593 4.766147 26 C 9.090099 9.062551 2.502867 10.451022 10.430053 27 C 8.091999 7.500434 2.474438 9.379339 8.864650 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407865 8.663139 3.750577 10.676653 10.014351 30 C 10.429540 9.877769 4.258803 11.740459 11.245546 31 C 11.772423 11.092411 5.685472 13.067292 12.448015 32 H 2.762490 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440121 5.704005 34 H 2.948165 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782411 4.045058 5.572970 4.940528 36 H 3.381211 2.936680 5.318398 4.156159 3.786681 37 H 4.560056 4.568753 4.300786 5.513561 5.517198 38 H 3.949289 2.842457 4.895573 4.994732 4.151019 39 H 3.343303 1.079622 6.517536 3.859901 2.142460 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353319 4.695443 7.065956 4.017539 5.210523 43 H 7.544090 8.250251 2.210294 8.889736 9.512435 44 H 5.393300 4.648486 8.085407 5.858488 5.160680 45 H 9.206237 9.448569 2.733141 10.574156 10.794218 46 H 7.338511 6.552932 2.660273 8.577213 7.901467 47 H 11.206766 11.074430 4.640909 12.568373 12.452177 48 H 9.750509 8.750952 4.615154 10.960867 10.063897 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761438 8.801049 0.000000 24 C 7.896517 2.531827 9.738165 0.000000 25 C 2.087154 7.657211 5.202266 8.122718 0.000000 26 C 8.912027 3.017853 11.033329 1.399103 9.211181 27 C 8.141817 3.764943 9.692286 1.398724 8.032305 28 C 9.995409 4.397584 12.129768 2.417553 10.092133 29 C 9.312827 4.943828 10.918480 2.418305 9.024443 30 C 10.181309 5.202190 12.082176 2.792498 10.010696 31 C 11.436602 6.605410 13.347101 4.219186 11.124046 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238308 3.780992 6.088313 4.662186 3.880042 34 H 2.642331 4.406370 5.187464 5.937635 4.126722 35 H 6.316112 4.846489 5.701581 4.826160 6.494174 36 H 5.972454 5.788613 4.296659 6.344202 6.424800 37 H 6.863818 4.692744 5.909573 5.329488 7.510079 38 H 3.744415 5.590441 5.040294 5.599663 3.221452 39 H 4.668032 7.182963 3.362981 7.318981 4.213235 40 H 4.590020 8.502949 2.156413 9.959696 5.817722 41 H 5.635116 9.354000 2.137026 9.740815 5.273939 42 H 1.077115 6.822407 4.895915 8.238598 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441056 44 H 3.128030 8.504419 5.727309 8.732724 1.077061 45 H 9.000382 2.719281 11.276679 2.156618 9.517753 46 H 7.565662 4.027284 8.792270 2.139469 7.354222 47 H 10.826287 5.055448 13.115511 3.397027 10.980727 48 H 9.686736 5.882199 11.069734 3.398080 9.186022 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702880 5.016375 6.812725 6.247576 7.052046 34 H 6.926213 6.456424 8.163921 7.768427 8.540131 35 H 6.178343 4.575613 7.103834 5.757315 6.927430 36 H 7.654063 6.268865 8.694938 7.498386 8.630630 37 H 6.517185 5.458814 7.590545 6.699453 7.673546 38 H 6.893238 5.305148 7.759356 6.383525 7.540681 39 H 8.694850 6.926555 9.576440 7.997238 9.270045 40 H 11.122616 10.213111 12.353222 11.537720 12.547856 41 H 11.112816 9.388846 12.037332 10.458826 11.743707 42 H 9.189145 8.637892 10.351400 9.863983 10.662941 43 H 2.908250 4.307755 4.241240 5.305489 5.281393 44 H 9.823989 8.502876 10.603614 9.387352 10.406508 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370321 3.318743 0.000000 34 H 9.910129 2.561288 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970869 2.478177 4.894821 4.821650 1.768291 38 H 8.713554 4.021779 2.544965 3.482256 3.454438 39 H 10.416557 4.278554 4.487975 4.651807 3.448768 40 H 13.901127 4.516158 6.118426 4.701613 6.455988 41 H 12.881689 5.766114 6.551620 6.204150 5.486883 42 H 11.964209 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596272 5.166259 5.904621 44 H 11.432610 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834517 5.858855 6.894032 6.664702 46 H 4.584586 5.546179 4.578831 5.999517 3.685682 47 H 2.667728 8.937567 7.673751 8.976736 8.131360 48 H 2.667348 8.015275 6.767207 8.330997 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609113 2.381026 0.000000 40 H 4.977624 6.181688 5.966468 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206935 6.988943 4.556936 5.337541 4.233910 43 H 6.830302 5.665765 6.565527 8.234421 9.341180 44 H 7.102126 8.264602 3.738329 4.569017 6.585347 45 H 7.989625 6.769777 7.381889 9.192466 11.158706 46 H 5.410855 4.802995 4.450136 5.924938 9.460831 47 H 9.690214 8.521574 8.767003 10.624908 13.251725 48 H 7.718274 7.075593 6.509111 7.981509 11.877623 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468204 4.156292 9.291944 0.000000 45 H 11.550354 9.158231 2.244292 10.207666 0.000000 46 H 8.378560 8.120917 4.776528 7.797431 4.282076 47 H 13.082079 11.137455 4.688803 11.499789 2.448287 48 H 10.402364 10.322903 6.323708 9.440934 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004601091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606439628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000584 -0.000003212 -0.000001983 2 9 0.000000397 -0.000003327 -0.000000866 3 9 0.000000127 0.000000015 -0.000000530 4 8 -0.000000226 0.000001383 0.000000617 5 7 -0.000000615 -0.000001761 0.000003046 6 7 0.000000240 0.000000136 -0.000001305 7 7 -0.000000770 -0.000000143 0.000003893 8 7 -0.000000831 -0.000002167 0.000005163 9 7 -0.000000465 0.000004808 0.000000403 10 6 0.000000058 -0.000000286 0.000000041 11 6 0.000000464 -0.000000658 -0.000001832 12 6 -0.000000129 -0.000001836 0.000001354 13 6 0.000000065 -0.000000210 -0.000000080 14 6 0.000000605 0.000001033 -0.000003079 15 6 0.000000556 -0.000001041 -0.000001816 16 6 0.000000216 -0.000001746 -0.000000465 17 6 -0.000000147 0.000001409 0.000000082 18 6 0.000000274 -0.000000620 -0.000001490 19 6 0.000000259 -0.000001693 -0.000000718 20 6 -0.000000121 0.000001499 0.000000013 21 6 -0.000000648 -0.000002872 0.000003604 22 6 0.000000560 -0.000002537 -0.000001628 23 6 0.000000080 -0.000000063 -0.000000375 24 6 0.000000205 0.000000508 -0.000000997 25 6 -0.000001202 -0.000000580 0.000005136 26 6 0.000000178 -0.000000222 -0.000001040 27 6 -0.000000036 0.000002334 -0.000000526 28 6 0.000000078 0.000000864 -0.000000576 29 6 -0.000000285 0.000003460 -0.000000271 30 6 -0.000000216 0.000002725 -0.000000261 31 6 -0.000000048 0.000003946 -0.000000024 32 1 0.000000622 -0.000001808 -0.000002370 33 1 -0.000000249 -0.000001630 0.000001644 34 1 0.000000031 -0.000003159 0.000000785 35 1 0.000000408 0.000002197 -0.000002585 36 1 0.000000592 0.000001330 -0.000003190 37 1 0.000000908 0.000000726 -0.000004424 38 1 -0.000000513 0.000001432 0.000001894 39 1 -0.000000258 0.000002604 0.000000462 40 1 0.000000424 -0.000002912 -0.000001014 41 1 -0.000000233 0.000002760 0.000000241 42 1 -0.000000378 -0.000004198 0.000003054 43 1 0.000000612 -0.000003420 -0.000001661 44 1 -0.000001366 0.000000435 0.000006206 45 1 0.000000412 -0.000001632 -0.000001354 46 1 -0.000000062 0.000002889 -0.000000537 47 1 0.000000168 0.000000342 -0.000000722 48 1 -0.000000328 0.000004898 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 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 0.000000189 RMS 0.000000036 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.82D-11 DEPred=-1.24D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.11993619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.04002 D49 0.10125 0.00000 0.00000 0.00000 0.00000 0.10125 D50 1.18376 0.00000 0.00000 0.00000 0.00000 1.18376 D51 -1.95815 0.00000 0.00000 0.00000 0.00000 -1.95815 D52 -0.93773 -0.00000 0.00000 0.00000 0.00000 -0.93772 D53 2.20355 -0.00000 0.00000 0.00000 0.00000 2.20355 D54 1.12644 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04235 -0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04739 D60 -3.11335 0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84479 0.00000 0.00000 0.00001 0.00001 1.84480 D64 -1.29078 0.00000 0.00000 0.00001 0.00001 -1.29077 D65 -2.27494 0.00000 0.00000 0.00001 0.00001 -2.27493 D66 0.87268 0.00000 0.00000 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0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 -0.00000 0.00000 0.00001 0.00001 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07023 0.00000 0.00000 0.00007 0.00007 -3.07016 D90 0.07106 0.00000 0.00000 0.00007 0.00007 0.07113 D91 0.07334 0.00000 0.00000 0.00007 0.00007 0.07341 D92 -3.06855 0.00000 0.00000 0.00007 0.00007 -3.06848 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.199257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564381 2.599751 2 9 0 -3.557552 -0.955294 1.729930 3 9 0 -6.923243 -0.957194 -1.512701 4 8 0 -0.782803 0.323090 -1.210248 5 7 0 -2.190548 1.985938 0.815591 6 7 0 1.565208 -1.041312 0.233671 7 7 0 -1.982722 2.729262 -0.292261 8 7 0 -3.806378 3.454616 0.811069 9 7 0 8.667090 0.760908 -1.745552 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863008 -1.542946 0.272749 12 6 0 -1.380968 0.814012 1.059721 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774516 -2.470682 -0.935639 15 6 0 0.493456 -1.360924 0.887026 16 6 0 -3.929609 -0.773152 0.442980 17 6 0 -3.407208 -0.213275 -1.795956 18 6 0 2.658374 -0.932557 1.061921 19 6 0 -5.260545 -0.969096 0.133827 20 6 0 -4.733945 -0.399388 -2.159470 21 6 0 -3.286345 2.421601 1.449607 22 6 0 2.399051 -1.179729 2.382777 23 6 0 -5.637134 -0.774506 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976774 3.597029 -0.247081 26 6 0 5.120962 -0.528581 1.253768 27 6 0 4.037070 -0.265608 -0.881585 28 6 0 6.333038 -0.185199 0.687660 29 6 0 5.244446 0.078395 -1.459393 30 6 0 6.401137 0.120778 -0.675780 31 6 0 7.651164 0.474092 -1.265734 32 1 0 -1.516322 -1.984647 1.025803 33 1 0 -0.338648 1.115815 1.145254 34 1 0 -1.705258 0.377023 1.998947 35 1 0 -0.101531 -2.047656 -1.677053 36 1 0 -1.756196 -2.607074 -1.386123 37 1 0 -0.393825 -3.444348 -0.632701 38 1 0 -1.026851 1.259197 -1.300697 39 1 0 -2.679462 0.074642 -2.539646 40 1 0 -5.971753 -1.258823 0.891610 41 1 0 -5.066908 -0.258262 -3.176692 42 1 0 -3.653768 1.967951 2.354801 43 1 0 3.073765 -1.158467 3.221045 44 1 0 -3.098789 4.356364 -1.001125 45 1 0 5.086000 -0.768569 2.306828 46 1 0 3.137351 -0.299976 -1.477265 47 1 0 7.227824 -0.154606 1.292057 48 1 0 5.298336 0.314890 -2.512169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941220 3.369802 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858866 7 N 5.852270 4.488351 6.283962 2.841157 1.350206 8 N 7.008610 4.511489 5.880376 4.799395 2.183562 9 N 9.328481 12.824437 15.686446 9.475162 11.222675 10 C 3.786652 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822541 14 C 3.954059 4.140887 6.358498 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210178 1.351978 3.580559 3.719852 3.282645 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310580 5.664833 19 C 6.520937 2.334078 2.340035 4.850408 4.315311 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785902 3.399346 5.780879 4.212636 1.338861 22 C 1.710311 5.996474 10.105912 5.029163 5.791540 23 C 7.462318 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066794 5.110363 6.666141 25 C 6.972027 4.996951 6.157707 4.057077 2.083995 26 C 4.692373 8.702035 12.365272 6.453770 7.744222 27 C 4.963141 8.060642 11.000230 4.866801 6.836160 28 C 6.063411 9.975126 13.459813 7.382113 8.796688 29 C 6.277318 9.418889 12.211796 6.037357 8.005836 30 C 6.748412 10.301498 13.394088 7.206634 8.917402 31 C 8.171194 11.689844 14.646601 8.435500 10.172358 32 H 2.788438 2.392066 6.060896 3.296002 4.032905 33 H 3.236832 3.872038 7.397228 2.524694 2.072516 34 H 3.184700 2.297483 6.429555 3.339576 2.055346 35 H 4.386818 4.974421 6.910274 2.510473 5.181424 36 H 4.820694 3.960183 5.425541 3.092618 5.111943 37 H 3.909464 4.667610 7.042275 3.831247 5.900320 38 H 5.131443 4.526932 6.302759 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938968 2.573573 2.603272 5.817686 4.983149 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648172 2.990833 5.848377 4.863907 2.123795 43 H 2.442502 6.799931 11.062958 6.058422 6.586842 44 H 7.925253 5.990229 6.566739 4.655623 3.121582 45 H 4.421345 8.664795 12.603425 6.928520 7.922073 46 H 4.892422 7.452333 10.082100 3.978330 6.234508 47 H 6.760323 10.823916 14.448651 8.405942 9.670298 48 H 7.097915 9.901289 12.328185 6.218948 8.363597 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589601 10.927258 13.014599 0.000000 10 C 3.206179 2.955331 4.401943 10.344240 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578343 2.420361 3.594056 10.432442 1.543457 13 C 4.636144 3.281023 4.147219 11.760402 1.526419 14 C 2.980721 5.377092 6.881304 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526144 16 C 5.505338 4.074046 4.245551 12.877106 2.557947 17 C 5.434147 3.598442 4.517670 12.113639 2.540579 18 C 1.375804 6.064858 7.816856 6.845027 4.389814 19 C 6.826865 4.960194 4.705580 14.159943 3.846170 20 C 6.768938 4.565539 4.953568 13.457539 3.829731 21 C 6.083407 2.197314 1.321092 12.484052 3.520773 22 C 2.309352 6.452594 7.902833 7.752256 4.739257 23 C 7.345174 5.140462 5.021259 14.397392 4.310279 24 C 2.448507 6.838678 8.751086 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077606 4.057656 26 C 3.734551 7.966560 9.785665 4.820137 6.773428 27 C 2.820569 6.749403 8.844480 4.820504 5.594699 28 C 4.865309 8.866013 10.773637 3.501919 7.877853 29 C 4.202024 7.785966 9.923271 3.501742 6.886284 30 C 5.056062 8.788650 10.840598 2.586256 7.930877 31 C 6.448528 9.942092 12.019647 1.159566 9.250664 32 H 3.318612 4.916885 5.905595 10.905061 2.132820 33 H 3.018087 2.715260 4.196048 9.464990 2.150613 34 H 3.977917 3.295398 3.911181 11.034231 2.194112 35 H 2.727932 5.317469 7.084607 9.207684 2.809728 36 H 4.013362 5.452002 6.765721 10.959807 2.750795 37 H 3.219161 6.383883 7.831073 10.051010 3.485419 38 H 3.790171 2.022801 4.123735 9.716928 1.926986 39 H 5.191711 3.547280 4.890956 11.394990 2.708223 40 H 7.568751 5.763570 5.187662 15.010985 4.704392 41 H 7.498581 5.172760 5.592552 13.845923 4.699424 42 H 6.386906 3.221634 2.148621 13.041219 3.915792 43 H 3.348711 7.281883 8.626986 7.722458 5.747012 44 H 7.239648 2.096558 2.144267 12.325477 4.891235 45 H 4.094917 8.304030 9.957258 5.620079 7.044831 46 H 2.438958 6.065943 8.218808 5.636973 4.839054 47 H 5.828520 9.780640 11.619443 3.483780 8.844227 48 H 4.828578 7.985674 10.188111 3.483552 7.229980 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712490 4.803955 2.431744 4.633044 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901945 4.473704 6.137182 4.769693 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544365 6.993954 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148109 6.641935 8.275848 6.581939 4.716048 27 C 5.193731 5.855713 7.017947 5.293074 4.109124 28 C 7.334761 7.787345 9.377853 7.640410 5.960100 29 C 6.552104 7.126232 8.283887 6.557440 5.490831 30 C 7.512357 8.003356 9.385771 7.633688 6.287965 31 C 8.884059 9.332882 10.683606 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217854 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039862 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944662 2.859096 3.758303 6.230454 5.516814 43 H 4.933402 5.329788 7.130543 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334654 6.773590 8.533624 6.910603 4.843365 46 H 4.539868 5.300233 6.186436 4.506443 3.702116 47 H 8.272125 8.666228 10.353248 8.623473 6.853536 48 H 7.012096 7.590825 8.540837 6.864721 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410797 4.182207 6.836692 4.138305 4.804057 22 C 6.631747 7.218621 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525766 4.135541 7.347484 5.119589 4.766154 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091974 7.500405 2.474437 9.379317 8.864626 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407840 8.663110 3.750576 10.676630 10.014324 30 C 10.429529 9.877754 4.258802 11.740448 11.245531 31 C 11.772410 11.092393 5.685472 13.067279 12.447998 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651269 4.234474 5.202710 35 H 4.557750 3.782406 4.045059 5.572971 4.940524 36 H 3.381215 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568749 4.300786 5.513565 5.517196 38 H 3.949285 2.842455 4.895573 4.994728 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353326 4.695457 7.065948 4.017549 5.210539 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393296 4.648492 8.085405 5.858484 5.160686 45 H 9.206257 9.448585 2.733140 10.574173 10.794232 46 H 7.338471 6.552887 2.660271 8.577178 7.901429 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750473 8.750909 4.615154 10.960834 10.063859 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761448 8.801052 0.000000 24 C 7.896501 2.531827 9.738159 0.000000 25 C 2.087154 7.657223 5.202267 8.122703 0.000000 26 C 8.912056 3.017856 11.033333 1.399103 9.211218 27 C 8.141741 3.764941 9.692264 1.398723 8.032220 28 C 9.995424 4.397586 12.129768 2.417553 10.092155 29 C 9.312749 4.943826 10.918456 2.418304 9.024353 30 C 10.181275 5.202190 12.082164 2.792497 10.010660 31 C 11.436562 6.605410 13.347086 4.219186 11.124003 32 H 4.767349 4.221305 4.829481 5.677520 5.908321 33 H 3.238305 3.781003 6.088313 4.662172 3.880042 34 H 2.642330 4.406377 5.187465 5.937624 4.126722 35 H 6.316115 4.846486 5.701579 4.826163 6.494175 36 H 5.972461 5.788610 4.296659 6.344204 6.424804 37 H 6.863821 4.692735 5.909574 5.329492 7.510081 38 H 3.744418 5.590451 5.040291 5.599654 3.221454 39 H 4.668046 7.182965 3.362981 7.318972 4.213247 40 H 4.590022 8.502953 2.156413 9.959692 5.817715 41 H 5.635132 9.354001 2.137026 9.740808 5.273949 42 H 1.077114 6.822411 4.895929 8.238581 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441070 44 H 3.128030 8.504432 5.727309 8.732710 1.077061 45 H 9.000454 2.719286 11.276694 2.156617 9.517837 46 H 7.565542 4.027279 8.792236 2.139469 7.354082 47 H 10.826329 5.055452 13.115518 3.397027 10.980780 48 H 9.686622 5.882196 11.069699 3.398080 9.185886 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702908 5.016305 6.812740 6.247509 7.052019 34 H 6.926233 6.456374 8.163932 7.768378 8.540110 35 H 6.178328 4.575640 7.103822 5.757338 6.927435 36 H 7.654049 6.268887 8.694927 7.498407 8.630635 37 H 6.517157 5.458861 7.590526 6.699496 7.673558 38 H 6.893261 5.305090 7.759369 6.383467 7.540659 39 H 8.694854 6.926524 9.576439 7.997205 9.270028 40 H 11.122623 10.213091 12.353225 11.537699 12.547846 41 H 11.112819 9.388822 12.037330 10.458799 11.743692 42 H 9.189170 8.637822 10.351411 9.863910 10.662908 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824028 8.502787 10.603638 9.387257 10.406471 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370291 3.318743 0.000000 34 H 9.910106 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512884 1.770736 37 H 8.970883 2.478178 4.894820 4.821650 1.768291 38 H 8.713527 4.021779 2.544967 3.482257 3.454438 39 H 10.416537 4.278550 4.487977 4.651809 3.448760 40 H 13.901115 4.516160 6.118424 4.701613 6.455990 41 H 12.881671 5.766111 6.551622 6.204152 5.486877 42 H 11.964171 4.685930 3.630311 2.540546 6.708154 43 H 6.614304 5.154664 4.596284 5.166267 5.904618 44 H 11.432564 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834510 5.858922 6.894082 6.664672 46 H 4.584587 5.546182 4.578716 5.999437 3.685737 47 H 2.667728 8.937563 7.673788 8.976764 8.131340 48 H 2.667348 8.015278 6.767113 8.330928 5.952949 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061802 4.609107 2.381026 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556939 5.337555 4.233916 43 H 6.830299 5.665756 6.565539 8.234424 9.341185 44 H 7.102129 8.264604 3.738331 4.569029 6.585340 45 H 7.989596 6.769720 7.381939 9.192481 11.158723 46 H 5.410897 4.803079 4.450031 5.924888 9.460800 47 H 9.690194 8.521539 8.767033 10.624915 13.251735 48 H 7.718308 7.075660 6.509022 7.981462 11.877592 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392880 7.468907 0.000000 44 H 5.468213 4.156292 9.291959 0.000000 45 H 11.550366 9.158297 2.244305 10.207755 0.000000 46 H 8.378523 8.120808 4.776522 7.797285 4.282076 47 H 13.082083 11.137492 4.688809 11.499846 2.448289 48 H 10.402326 10.322799 6.323704 9.440787 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009943337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611781902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 756. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000705 -0.000003477 -0.000002036 2 9 0.000000386 -0.000003316 -0.000000915 3 9 0.000000152 0.000000012 -0.000000501 4 8 -0.000000205 0.000001328 0.000000657 5 7 -0.000000441 -0.000001718 0.000003078 6 7 0.000000330 0.000000043 -0.000001364 7 7 -0.000000843 -0.000000202 0.000003846 8 7 -0.000001137 -0.000002409 0.000004966 9 7 -0.000000359 0.000004831 0.000000343 10 6 0.000000048 -0.000000275 -0.000000059 11 6 0.000000403 -0.000000567 -0.000001808 12 6 -0.000000251 -0.000001825 0.000001280 13 6 0.000000004 -0.000000225 -0.000000128 14 6 0.000000620 0.000001000 -0.000003121 15 6 0.000000409 -0.000000892 -0.000001714 16 6 0.000000170 -0.000001790 -0.000000413 17 6 -0.000000120 0.000001414 0.000000128 18 6 0.000000302 -0.000000756 -0.000001399 19 6 0.000000388 -0.000001693 -0.000000632 20 6 -0.000000134 0.000001507 0.000000020 21 6 -0.000000597 -0.000002730 0.000003661 22 6 0.000000516 -0.000002296 -0.000001627 23 6 0.000000002 -0.000000057 -0.000000474 24 6 0.000000223 0.000000476 -0.000000958 25 6 -0.000000970 -0.000000395 0.000005349 26 6 0.000000236 -0.000000187 -0.000001020 27 6 0.000000009 0.000002342 -0.000000650 28 6 0.000000110 0.000000919 -0.000000673 29 6 -0.000000169 0.000003440 -0.000000214 30 6 -0.000000141 0.000002747 -0.000000347 31 6 -0.000000393 0.000003855 0.000000159 32 1 0.000000646 -0.000001810 -0.000002403 33 1 -0.000000248 -0.000001620 0.000001645 34 1 0.000000053 -0.000003160 0.000000783 35 1 0.000000421 0.000002198 -0.000002583 36 1 0.000000597 0.000001341 -0.000003178 37 1 0.000000904 0.000000725 -0.000004413 38 1 -0.000000518 0.000001428 0.000001928 39 1 -0.000000276 0.000002604 0.000000474 40 1 0.000000391 -0.000002921 -0.000001025 41 1 -0.000000232 0.000002767 0.000000231 42 1 -0.000000349 -0.000004172 0.000003095 43 1 0.000000586 -0.000003379 -0.000001675 44 1 -0.000001368 0.000000408 0.000006215 45 1 0.000000409 -0.000001593 -0.000001350 46 1 -0.000000055 0.000002854 -0.000000541 47 1 0.000000124 0.000000373 -0.000000720 48 1 -0.000000339 0.000004851 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 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 0.000000157 RMS 0.000000039 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= 1.82D-11 DEPred=-2.20D-11 R=-8.27D-01 Trust test=-8.27D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.66574588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 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-3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.475895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599743 2 9 0 -3.557550 -0.955315 1.729925 3 9 0 -6.923244 -0.957192 -1.512705 4 8 0 -0.782805 0.323106 -1.210242 5 7 0 -2.190555 1.985936 0.815609 6 7 0 1.565212 -1.041312 0.233663 7 7 0 -1.982728 2.729271 -0.292235 8 7 0 -3.806400 3.454599 0.811086 9 7 0 8.667106 0.760875 -1.745552 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542941 0.272740 12 6 0 -1.380973 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935656 15 6 0 0.493458 -1.360920 0.887017 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213256 -1.795953 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733948 -0.399370 -2.159469 21 6 0 -3.286361 2.421584 1.449620 22 6 0 2.399050 -1.179717 2.382771 23 6 0 -5.637135 -0.774503 -1.182900 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247054 26 6 0 5.120954 -0.528521 1.253778 27 6 0 4.037090 -0.265675 -0.881604 28 6 0 6.333033 -0.185148 0.687672 29 6 0 5.244470 0.078318 -1.459411 30 6 0 6.401148 0.120761 -0.675782 31 6 0 7.651177 0.474066 -1.265735 32 1 0 -1.516318 -1.984650 1.025791 33 1 0 -0.338654 1.115815 1.145267 34 1 0 -1.705263 0.377012 1.998952 35 1 0 -0.101526 -2.047635 -1.677066 36 1 0 -1.756192 -2.607055 -1.386142 37 1 0 -0.393820 -3.444335 -0.632726 38 1 0 -1.026854 1.259214 -1.300682 39 1 0 -2.679467 0.074672 -2.539640 40 1 0 -5.971751 -1.258844 0.891602 41 1 0 -5.066912 -0.258233 -3.176689 42 1 0 -3.653787 1.967923 2.354808 43 1 0 3.073762 -1.158454 3.221040 44 1 0 -3.098801 4.356371 -1.001092 45 1 0 5.085980 -0.768452 2.306851 46 1 0 3.137381 -0.300088 -1.477297 47 1 0 7.227808 -0.154508 1.292082 48 1 0 5.298371 0.314761 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039982 2.975036 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852258 4.488359 6.283968 2.841159 1.350206 8 N 7.008600 4.511489 5.880358 4.799390 2.183562 9 N 9.328481 12.824448 15.686458 9.475179 11.222706 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883948 6.361709 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282649 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664837 19 C 6.520934 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785893 3.399347 5.780865 4.212632 1.338862 22 C 1.710311 5.996470 10.105910 5.029158 5.791531 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972015 4.996957 6.157705 4.057075 2.083995 26 C 4.692372 8.702028 12.365269 6.453762 7.744201 27 C 4.963143 8.060660 11.000245 4.866832 6.836216 28 C 6.063410 9.975123 13.459813 7.382110 8.796677 29 C 6.277319 9.418907 12.211813 6.037388 8.005893 30 C 6.748412 10.301506 13.394097 7.206648 8.917426 31 C 8.171194 11.689853 14.646612 8.435516 10.172386 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910276 2.510474 5.181425 36 H 4.820699 3.960178 5.425541 3.092615 5.111942 37 H 3.909474 4.667604 7.042273 3.831247 5.900320 38 H 5.131433 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329452 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990829 5.848358 4.863902 2.123795 43 H 2.442501 6.799926 11.062955 6.058415 6.586830 44 H 7.925240 5.990235 6.566739 4.655621 3.121582 45 H 4.421343 8.664778 12.603415 6.928498 7.922021 46 H 4.892426 7.452361 10.082123 3.978385 6.234599 47 H 6.760321 10.823906 14.448647 8.405931 9.670269 48 H 7.097918 9.901315 12.328208 6.218993 8.363680 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927290 13.014642 0.000000 10 C 3.206185 2.955333 4.401938 10.344254 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281027 4.147208 11.760416 1.526419 14 C 2.980717 5.377094 6.881296 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074054 4.245543 12.877117 2.557947 17 C 5.434152 3.598443 4.517651 12.113653 2.540580 18 C 1.375804 6.064859 7.816863 6.845027 4.389816 19 C 6.826868 4.960201 4.705570 14.159954 3.846170 20 C 6.768943 4.565542 4.953546 13.457553 3.829731 21 C 6.083417 2.197314 1.321092 12.484088 3.520769 22 C 2.309352 6.452582 7.902828 7.752256 4.739253 23 C 7.345178 5.140468 5.021242 14.397405 4.310279 24 C 2.448508 6.838688 8.751103 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077645 4.057655 26 C 3.734554 7.966534 9.785646 4.820137 6.773421 27 C 2.820570 6.749464 8.844545 4.820504 5.594725 28 C 4.865311 8.865998 10.773629 3.501919 7.877851 29 C 4.202025 7.786028 9.923340 3.501742 6.886309 30 C 5.056064 8.788675 10.840632 2.586256 7.930889 31 C 6.448530 9.942121 12.019686 1.159566 9.250677 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018100 2.715258 4.196051 9.465016 2.150614 34 H 3.977926 3.295398 3.911182 11.034251 2.194112 35 H 2.727927 5.317472 7.084601 9.207678 2.809729 36 H 4.013358 5.452003 6.765709 10.959802 2.750793 37 H 3.219155 6.383885 7.831066 10.050998 3.485419 38 H 3.790177 2.022802 4.123731 9.716949 1.926986 39 H 5.191717 3.547278 4.890936 11.395006 2.708223 40 H 7.568753 5.763579 5.187656 15.010995 4.704393 41 H 7.498585 5.172761 5.592527 13.845937 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915787 43 H 3.348711 7.281868 8.626979 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325518 4.891234 45 H 4.094920 8.303971 9.957203 5.620078 7.044812 46 H 2.438957 6.066045 8.218909 5.636973 4.839097 47 H 5.828522 9.780604 11.619413 3.483780 8.844218 48 H 4.828578 7.985769 10.188212 3.483552 7.230016 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432146 5.994419 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641920 8.275843 6.581951 4.716049 27 C 5.193733 5.855758 7.017968 5.293054 4.109125 28 C 7.334763 7.787338 9.377852 7.640418 5.960101 29 C 6.552106 7.126276 8.283909 6.557422 5.490833 30 C 7.512359 8.003375 9.385782 7.633684 6.287966 31 C 8.884061 9.332904 10.683618 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944658 2.859096 3.758291 6.230447 5.516815 43 H 4.933402 5.329779 7.130538 5.814572 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334657 6.773550 8.533609 6.910627 4.843367 46 H 4.539869 5.300306 6.186471 4.506406 3.702117 47 H 8.272127 8.666206 10.353240 8.623488 6.853538 48 H 7.012098 7.590887 8.540869 6.864693 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182193 6.836699 4.138297 4.804041 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135534 7.347487 5.119591 4.766147 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091993 7.500427 2.474437 9.379334 8.864644 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407860 8.663132 3.750576 10.676648 10.014344 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772421 11.092407 5.685472 13.067289 12.448011 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202708 35 H 4.557750 3.782411 4.045057 5.572971 4.940528 36 H 3.381211 2.936679 5.318397 4.156159 3.786680 37 H 4.560056 4.568752 4.300786 5.513561 5.517197 38 H 3.949289 2.842457 4.895571 4.994732 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353315 4.695441 7.065956 4.017534 5.210520 43 H 7.544091 8.250251 2.210294 8.889737 9.512435 44 H 5.393299 4.648486 8.085407 5.858487 5.160680 45 H 9.206242 9.448573 2.733141 10.574161 10.794222 46 H 7.338501 6.552921 2.660273 8.577204 7.901458 47 H 11.206769 11.074432 4.640910 12.568376 12.452179 48 H 9.750500 8.750941 4.615154 10.960859 10.063887 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896516 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122716 0.000000 26 C 8.912038 3.017854 11.033330 1.399103 9.211192 27 C 8.141800 3.764942 9.692281 1.398724 8.032285 28 C 9.995417 4.397584 12.129768 2.417553 10.092141 29 C 9.312810 4.943828 10.918474 2.418304 9.024422 30 C 10.181305 5.202190 12.082173 2.792497 10.010690 31 C 11.436596 6.605410 13.347098 4.219186 11.124038 32 H 4.767346 4.221306 4.829482 5.677521 5.908321 33 H 3.238308 3.780993 6.088313 4.662184 3.880042 34 H 2.642331 4.406371 5.187465 5.937633 4.126722 35 H 6.316111 4.846487 5.701581 4.826159 6.494174 36 H 5.972452 5.788613 4.296659 6.344202 6.424800 37 H 6.863816 4.692744 5.909572 5.329489 7.510079 38 H 3.744415 5.590441 5.040294 5.599660 3.221452 39 H 4.668031 7.182963 3.362981 7.318979 4.213236 40 H 4.590017 8.502950 2.156412 9.959695 5.817720 41 H 5.635114 9.354000 2.137026 9.740813 5.273940 42 H 1.077114 6.822409 4.895911 8.238597 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441057 44 H 3.128030 8.504421 5.727308 8.732721 1.077061 45 H 9.000404 2.719282 11.276683 2.156618 9.517776 46 H 7.565633 4.027282 8.792262 2.139469 7.354187 47 H 10.826303 5.055449 13.115513 3.397027 10.980743 48 H 9.686710 5.882198 11.069725 3.398080 9.185989 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367459 33 H 5.702888 5.016359 6.812731 6.247561 7.052041 34 H 6.926219 6.456413 8.163925 7.768415 8.540127 35 H 6.178337 4.575619 7.103829 5.757319 6.927430 36 H 7.654059 6.268870 8.694935 7.498391 8.630630 37 H 6.517178 5.458827 7.590541 6.699464 7.673549 38 H 6.893243 5.305133 7.759359 6.383511 7.540675 39 H 8.694851 6.926547 9.576440 7.997230 9.270041 40 H 11.122619 10.213107 12.353223 11.537716 12.547854 41 H 11.112817 9.388840 12.037332 10.458819 11.743703 42 H 9.189156 8.637877 10.351407 9.863967 10.662936 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824001 8.502855 10.603623 9.387330 10.406501 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370315 3.318743 0.000000 34 H 9.910125 2.561288 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970873 2.478176 4.894821 4.821650 1.768291 38 H 8.713547 4.021779 2.544965 3.482256 3.454439 39 H 10.416552 4.278553 4.487975 4.651807 3.448768 40 H 13.901125 4.516158 6.118426 4.701614 6.455989 41 H 12.881685 5.766114 6.551620 6.204151 5.486883 42 H 11.964204 4.685926 3.630315 2.540547 6.708150 43 H 6.614303 5.154664 4.596273 5.166259 5.904620 44 H 11.432601 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858873 6.894046 6.664692 46 H 4.584586 5.546180 4.578804 5.999498 3.685695 47 H 2.667728 8.937566 7.673762 8.976744 8.131354 48 H 2.667348 8.015276 6.767185 8.330981 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977624 6.181688 5.966468 4.938707 0.000000 41 H 4.436653 6.201676 4.705754 2.493301 4.286134 42 H 6.206932 6.988940 4.556935 5.337539 4.233905 43 H 6.830302 5.665765 6.565527 8.234421 9.341182 44 H 7.102125 8.264602 3.738329 4.569018 6.585345 45 H 7.989617 6.769762 7.381901 9.192470 11.158711 46 H 5.410865 4.803017 4.450109 5.924925 9.460824 47 H 9.690208 8.521565 8.767011 10.624910 13.251729 48 H 7.718282 7.075611 6.509089 7.981497 11.877616 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468204 4.156292 9.291945 0.000000 45 H 11.550357 9.158252 2.244296 10.207691 0.000000 46 H 8.378551 8.120891 4.776527 7.797394 4.282076 47 H 13.082080 11.137469 4.688804 11.499806 2.448288 48 H 10.402354 10.322880 6.323707 9.440899 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006290336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608128833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2291 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1270 577. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000645 -0.000003025 -0.000002074 2 9 0.000000434 -0.000003365 -0.000000683 3 9 0.000000097 0.000000011 -0.000000533 4 8 -0.000000280 0.000001455 0.000000626 5 7 -0.000000400 -0.000001721 0.000002625 6 7 0.000000269 0.000000225 -0.000001455 7 7 -0.000000858 -0.000000075 0.000004252 8 7 -0.000000737 -0.000001637 0.000005185 9 7 -0.000000313 0.000004854 0.000000337 10 6 -0.000000012 -0.000000293 0.000000094 11 6 0.000000494 -0.000000629 -0.000001839 12 6 -0.000000136 -0.000001763 0.000001382 13 6 0.000000112 -0.000000193 -0.000000202 14 6 0.000000573 0.000001016 -0.000003058 15 6 0.000000318 -0.000001239 -0.000001690 16 6 0.000000287 -0.000001676 -0.000000695 17 6 -0.000000159 0.000001384 0.000000179 18 6 0.000000471 -0.000000538 -0.000001161 19 6 0.000000100 -0.000001710 -0.000000775 20 6 -0.000000078 0.000001491 0.000000071 21 6 -0.000000660 -0.000003141 0.000003604 22 6 0.000000540 -0.000002684 -0.000001726 23 6 0.000000192 -0.000000043 -0.000000367 24 6 0.000000097 0.000000495 -0.000000988 25 6 -0.000001255 -0.000001006 0.000004949 26 6 0.000000343 -0.000000196 -0.000001084 27 6 -0.000000043 0.000002350 -0.000000551 28 6 0.000000102 0.000000924 -0.000000885 29 6 -0.000000015 0.000003500 -0.000000174 30 6 0.000000049 0.000002760 -0.000000206 31 6 -0.000000640 0.000003785 0.000000222 32 1 0.000000640 -0.000001808 -0.000002368 33 1 -0.000000268 -0.000001647 0.000001655 34 1 0.000000028 -0.000003169 0.000000805 35 1 0.000000420 0.000002206 -0.000002610 36 1 0.000000601 0.000001327 -0.000003196 37 1 0.000000917 0.000000712 -0.000004429 38 1 -0.000000488 0.000001414 0.000001872 39 1 -0.000000286 0.000002593 0.000000484 40 1 0.000000430 -0.000002912 -0.000000996 41 1 -0.000000235 0.000002755 0.000000256 42 1 -0.000000465 -0.000004258 0.000003179 43 1 0.000000589 -0.000003436 -0.000001712 44 1 -0.000001381 0.000000451 0.000006234 45 1 0.000000386 -0.000001657 -0.000001323 46 1 -0.000000118 0.000002895 -0.000000571 47 1 0.000000068 0.000000320 -0.000000747 48 1 -0.000000373 0.000004896 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 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 0.000000299 RMS 0.000000072 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -4.55D-11 DEPred=-1.48D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.18422170D-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: 0.32195 0.67805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.217775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599749 2 9 0 -3.557551 -0.955301 1.729928 3 9 0 -6.923243 -0.957193 -1.512703 4 8 0 -0.782803 0.323095 -1.210245 5 7 0 -2.190549 1.985938 0.815597 6 7 0 1.565210 -1.041313 0.233669 7 7 0 -1.982722 2.729266 -0.292251 8 7 0 -3.806386 3.454609 0.811072 9 7 0 8.667094 0.760898 -1.745553 10 6 0 -1.503991 -0.181539 -0.113308 11 6 0 -0.863008 -1.542945 0.272747 12 6 0 -1.380970 0.814011 1.059725 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470677 -0.935644 15 6 0 0.493457 -1.360923 0.887024 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407209 -0.213268 -1.795955 18 6 0 2.658375 -0.932556 1.061919 19 6 0 -5.260545 -0.969099 0.133826 20 6 0 -4.733946 -0.399381 -2.159470 21 6 0 -3.286351 2.421595 1.449610 22 6 0 2.399051 -1.179724 2.382775 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976777 3.597029 -0.247073 26 6 0 5.120960 -0.528562 1.253771 27 6 0 4.037076 -0.265629 -0.881591 28 6 0 6.333036 -0.185183 0.687663 29 6 0 5.244454 0.078371 -1.459399 30 6 0 6.401141 0.120773 -0.675781 31 6 0 7.651167 0.474084 -1.265735 32 1 0 -1.516321 -1.984648 1.025800 33 1 0 -0.338650 1.115815 1.145259 34 1 0 -1.705260 0.377019 1.998949 35 1 0 -0.101529 -2.047650 -1.677056 36 1 0 -1.756195 -2.607067 -1.386129 37 1 0 -0.393824 -3.444344 -0.632709 38 1 0 -1.026851 1.259202 -1.300691 39 1 0 -2.679463 0.074652 -2.539643 40 1 0 -5.971753 -1.258830 0.891607 41 1 0 -5.066909 -0.258251 -3.176691 42 1 0 -3.653776 1.967941 2.354801 43 1 0 3.073764 -1.158462 3.221043 44 1 0 -3.098791 4.356366 -1.001115 45 1 0 5.085994 -0.768532 2.306835 46 1 0 3.137360 -0.300012 -1.477275 47 1 0 7.227819 -0.154575 1.292064 48 1 0 5.298347 0.314850 -2.512178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941217 3.369805 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075656 4.858869 7 N 5.852266 4.488355 6.283966 2.841157 1.350206 8 N 7.008607 4.511488 5.880368 4.799392 2.183562 9 N 9.328481 12.824440 15.686449 9.475167 11.222684 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310580 5.664834 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785900 3.399347 5.780872 4.212634 1.338862 22 C 1.710311 5.996473 10.105911 5.029161 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110365 6.666145 25 C 6.972024 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702033 12.365271 6.453767 7.744215 27 C 4.963142 8.060648 11.000234 4.866811 6.836177 28 C 6.063411 9.975125 13.459813 7.382112 8.796684 29 C 6.277318 9.418895 12.211801 6.037366 8.005853 30 C 6.748412 10.301501 13.394090 7.206638 8.917409 31 C 8.171193 11.689847 14.646603 8.435504 10.172366 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236828 3.872039 7.397229 2.524694 2.072516 34 H 3.184698 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974421 6.910275 2.510474 5.181424 36 H 4.820696 3.960181 5.425541 3.092616 5.111943 37 H 3.909468 4.667607 7.042274 3.831247 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648171 2.990831 5.848368 4.863904 2.123796 43 H 2.442502 6.799930 11.062957 6.058419 6.586837 44 H 7.925249 5.990232 6.566739 4.655622 3.121582 45 H 4.421345 8.664790 12.603422 6.928513 7.922057 46 H 4.892423 7.452342 10.082107 3.978347 6.234537 47 H 6.760322 10.823913 14.448650 8.405938 9.670289 48 H 7.097916 9.901297 12.328191 6.218961 8.363623 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589601 10.927266 13.014612 0.000000 10 C 3.206181 2.955332 4.401940 10.344244 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578347 2.420361 3.594055 10.432449 1.543457 13 C 4.636145 3.281025 4.147213 11.760406 1.526419 14 C 2.980719 5.377093 6.881300 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074050 4.245547 12.877109 2.557947 17 C 5.434149 3.598443 4.517661 12.113642 2.540579 18 C 1.375804 6.064857 7.816859 6.845027 4.389815 19 C 6.826866 4.960198 4.705575 14.159946 3.846170 20 C 6.768940 4.565541 4.953558 13.457542 3.829731 21 C 6.083410 2.197314 1.321092 12.484063 3.520771 22 C 2.309352 6.452589 7.902832 7.752256 4.739256 23 C 7.345175 5.140465 5.021251 14.397395 4.310279 24 C 2.448508 6.838680 8.751092 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077617 4.057655 26 C 3.734552 7.966550 9.785660 4.820137 6.773426 27 C 2.820569 6.749421 8.844500 4.820504 5.594707 28 C 4.865310 8.866007 10.773635 3.501919 7.877853 29 C 4.202024 7.785984 9.923292 3.501742 6.886292 30 C 5.056063 8.788657 10.840609 2.586256 7.930881 31 C 6.448529 9.942100 12.019659 1.159566 9.250667 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018092 2.715259 4.196050 9.464998 2.150613 34 H 3.977921 3.295398 3.911182 11.034237 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765715 10.959805 2.750794 37 H 3.219159 6.383883 7.831069 10.051006 3.485419 38 H 3.790173 2.022801 4.123733 9.716933 1.926986 39 H 5.191713 3.547279 4.890947 11.394994 2.708223 40 H 7.568752 5.763575 5.187659 15.010988 4.704393 41 H 7.498582 5.172761 5.592540 13.845926 4.699424 42 H 6.386910 3.221634 2.148621 13.041231 3.915789 43 H 3.348711 7.281876 8.626984 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325488 4.891234 45 H 4.094918 8.304011 9.957242 5.620078 7.044825 46 H 2.438958 6.065974 8.218840 5.636973 4.839068 47 H 5.828520 9.780627 11.619434 3.483780 8.844224 48 H 4.828578 7.985703 10.188143 3.483552 7.229991 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148109 6.641931 8.275847 6.581943 4.716048 27 C 5.193732 5.855728 7.017953 5.293068 4.109124 28 C 7.334761 7.787343 9.377852 7.640412 5.960101 29 C 6.552105 7.126246 8.283894 6.557434 5.490832 30 C 7.512357 8.003362 9.385774 7.633687 6.287965 31 C 8.884059 9.332889 10.683609 8.931557 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334655 6.773577 8.533620 6.910610 4.843366 46 H 4.539868 5.300256 6.186447 4.506431 3.702116 47 H 8.272125 8.666221 10.353245 8.623477 6.853537 48 H 7.012096 7.590845 8.540847 6.864712 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182200 6.836695 4.138301 4.804050 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715275 1.466499 9.231356 9.083567 25 C 4.525767 4.135537 7.347485 5.119590 4.766151 26 C 9.090105 9.062554 2.502867 10.451028 10.430056 27 C 8.091980 7.500412 2.474437 9.379322 8.864631 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407846 8.663116 3.750576 10.676635 10.014330 30 C 10.429531 9.877757 4.258802 11.740451 11.245534 31 C 11.772413 11.092397 5.685472 13.067282 12.448001 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948165 4.200757 4.651271 4.234474 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381213 2.936678 5.318398 4.156161 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353320 4.695449 7.065952 4.017542 5.210530 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648489 8.085405 5.858485 5.160683 45 H 9.206253 9.448582 2.733140 10.574170 10.794229 46 H 7.338481 6.552897 2.660272 8.577186 7.901438 47 H 11.206775 11.074435 4.640910 12.568381 12.452182 48 H 9.750481 8.750919 4.615154 10.960841 10.063867 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761442 8.801051 0.000000 24 C 7.896506 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202266 8.122707 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211209 27 C 8.141760 3.764941 9.692269 1.398724 8.032240 28 C 9.995422 4.397586 12.129768 2.417553 10.092150 29 C 9.312769 4.943827 10.918461 2.418304 9.024374 30 C 10.181285 5.202190 12.082166 2.792497 10.010669 31 C 11.436573 6.605410 13.347089 4.219186 11.124013 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662176 3.880042 34 H 2.642331 4.406376 5.187465 5.937628 4.126722 35 H 6.316113 4.846486 5.701580 4.826161 6.494174 36 H 5.972457 5.788611 4.296659 6.344203 6.424802 37 H 6.863818 4.692739 5.909573 5.329492 7.510080 38 H 3.744416 5.590447 5.040292 5.599655 3.221452 39 H 4.668039 7.182964 3.362981 7.318974 4.213242 40 H 4.590019 8.502952 2.156413 9.959693 5.817717 41 H 5.635123 9.354001 2.137026 9.740809 5.273945 42 H 1.077115 6.822412 4.895920 8.238587 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441065 44 H 3.128030 8.504427 5.727309 8.732712 1.077061 45 H 9.000440 2.719285 11.276691 2.156617 9.517817 46 H 7.565571 4.027280 8.792244 2.139469 7.354114 47 H 10.826322 5.055451 13.115516 3.397027 10.980768 48 H 9.686649 5.882197 11.069707 3.398080 9.185917 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702902 5.016322 6.812737 6.247526 7.052026 34 H 6.926229 6.456387 8.163930 7.768390 8.540116 35 H 6.178330 4.575632 7.103824 5.757331 6.927432 36 H 7.654052 6.268881 8.694929 7.498401 8.630633 37 H 6.517164 5.458850 7.590531 6.699486 7.673556 38 H 6.893254 5.305103 7.759365 6.383480 7.540663 39 H 8.694852 6.926531 9.576438 7.997212 9.270031 40 H 11.122622 10.213096 12.353224 11.537704 12.547848 41 H 11.112818 9.388827 12.037330 10.458805 11.743695 42 H 9.189167 8.637840 10.351412 9.863929 10.662918 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824019 8.502807 10.603632 9.387279 10.406479 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370298 3.318742 0.000000 34 H 9.910112 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970880 2.478177 4.894820 4.821650 1.768291 38 H 8.713532 4.021779 2.544966 3.482257 3.454438 39 H 10.416541 4.278552 4.487977 4.651808 3.448763 40 H 13.901118 4.516159 6.118425 4.701613 6.455989 41 H 12.881674 5.766112 6.551621 6.204152 5.486880 42 H 11.964182 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596280 5.166265 5.904619 44 H 11.432574 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858907 6.894071 6.664678 46 H 4.584586 5.546182 4.578744 5.999456 3.685723 47 H 2.667728 8.937564 7.673780 8.976758 8.131344 48 H 2.667347 8.015277 6.767136 8.330945 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337548 4.233911 43 H 6.830300 5.665760 6.565533 8.234422 9.341185 44 H 7.102127 8.264603 3.738329 4.569024 6.585342 45 H 7.989602 6.769734 7.381926 9.192478 11.158720 46 H 5.410886 4.803060 4.450054 5.924899 9.460807 47 H 9.690198 8.521548 8.767025 10.624913 13.251734 48 H 7.718299 7.075645 6.509042 7.981472 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392879 7.468907 0.000000 44 H 5.468209 4.156292 9.291953 0.000000 45 H 11.550363 9.158285 2.244302 10.207734 0.000000 46 H 8.378531 8.120834 4.776524 7.797318 4.282076 47 H 13.082081 11.137487 4.688808 11.499832 2.448288 48 H 10.402334 10.322825 6.323705 9.440821 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009120985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610959513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003263 -0.000001962 2 9 0.000000381 -0.000003322 -0.000000924 3 9 0.000000112 0.000000012 -0.000000530 4 8 -0.000000218 0.000001362 0.000000628 5 7 -0.000000694 -0.000001735 0.000003168 6 7 0.000000259 0.000000113 -0.000001344 7 7 -0.000000694 -0.000000154 0.000003850 8 7 -0.000000858 -0.000002308 0.000005191 9 7 -0.000000419 0.000004813 0.000000378 10 6 0.000000028 -0.000000293 0.000000001 11 6 0.000000421 -0.000000638 -0.000001836 12 6 -0.000000155 -0.000001835 0.000001326 13 6 -0.000000004 -0.000000225 -0.000000073 14 6 0.000000606 0.000001014 -0.000003093 15 6 0.000000577 -0.000001001 -0.000001805 16 6 0.000000244 -0.000001750 -0.000000455 17 6 -0.000000100 0.000001413 0.000000141 18 6 0.000000227 -0.000000645 -0.000001465 19 6 0.000000336 -0.000001695 -0.000000668 20 6 -0.000000110 0.000001513 -0.000000016 21 6 -0.000000631 -0.000002857 0.000003595 22 6 0.000000530 -0.000002503 -0.000001603 23 6 0.000000041 -0.000000072 -0.000000373 24 6 0.000000202 0.000000504 -0.000001008 25 6 -0.000001210 -0.000000486 0.000005145 26 6 0.000000230 -0.000000201 -0.000000983 27 6 -0.000000004 0.000002340 -0.000000626 28 6 0.000000097 0.000000918 -0.000000688 29 6 -0.000000179 0.000003434 -0.000000200 30 6 -0.000000139 0.000002751 -0.000000356 31 6 -0.000000273 0.000003890 0.000000089 32 1 0.000000633 -0.000001806 -0.000002378 33 1 -0.000000234 -0.000001624 0.000001646 34 1 0.000000038 -0.000003155 0.000000776 35 1 0.000000411 0.000002198 -0.000002582 36 1 0.000000602 0.000001334 -0.000003183 37 1 0.000000906 0.000000731 -0.000004423 38 1 -0.000000513 0.000001437 0.000001903 39 1 -0.000000267 0.000002611 0.000000461 40 1 0.000000411 -0.000002918 -0.000001020 41 1 -0.000000241 0.000002767 0.000000230 42 1 -0.000000351 -0.000004165 0.000003006 43 1 0.000000609 -0.000003408 -0.000001661 44 1 -0.000001361 0.000000433 0.000006204 45 1 0.000000397 -0.000001599 -0.000001341 46 1 -0.000000067 0.000002850 -0.000000534 47 1 0.000000144 0.000000372 -0.000000700 48 1 -0.000000345 0.000004849 0.000000091 ------------------------------------------------------------------- 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 0.000000140 RMS 0.000000030 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 4.18D-11 DEPred=-3.22D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.36027747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71402 0.28598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 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-0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.414461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564377 2.599747 2 9 0 -3.557551 -0.955305 1.729927 3 9 0 -6.923243 -0.957193 -1.512703 4 8 0 -0.782804 0.323098 -1.210245 5 7 0 -2.190551 1.985937 0.815600 6 7 0 1.565210 -1.041312 0.233667 7 7 0 -1.982724 2.729267 -0.292247 8 7 0 -3.806389 3.454608 0.811078 9 7 0 8.667098 0.760892 -1.745552 10 6 0 -1.503991 -0.181538 -0.113309 11 6 0 -0.863007 -1.542944 0.272744 12 6 0 -1.380971 0.814010 1.059726 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470675 -0.935648 15 6 0 0.493457 -1.360922 0.887022 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407209 -0.213265 -1.795955 18 6 0 2.658375 -0.932555 1.061918 19 6 0 -5.260544 -0.969101 0.133825 20 6 0 -4.733946 -0.399379 -2.159470 21 6 0 -3.286353 2.421592 1.449613 22 6 0 2.399051 -1.179723 2.382774 23 6 0 -5.637134 -0.774504 -1.182899 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976781 3.597028 -0.247068 26 6 0 5.120958 -0.528550 1.253773 27 6 0 4.037080 -0.265642 -0.881594 28 6 0 6.333035 -0.185173 0.687666 29 6 0 5.244458 0.078356 -1.459402 30 6 0 6.401143 0.120769 -0.675781 31 6 0 7.651170 0.474079 -1.265735 32 1 0 -1.516320 -1.984649 1.025797 33 1 0 -0.338651 1.115815 1.145261 34 1 0 -1.705261 0.377017 1.998950 35 1 0 -0.101528 -2.047646 -1.677059 36 1 0 -1.756194 -2.607064 -1.386133 37 1 0 -0.393823 -3.444342 -0.632713 38 1 0 -1.026852 1.259206 -1.300689 39 1 0 -2.679464 0.074657 -2.539643 40 1 0 -5.971752 -1.258833 0.891606 41 1 0 -5.066910 -0.258247 -3.176690 42 1 0 -3.653778 1.967937 2.354805 43 1 0 3.073764 -1.158461 3.221042 44 1 0 -3.098795 4.356367 -1.001109 45 1 0 5.085990 -0.768509 2.306840 46 1 0 3.137366 -0.300033 -1.477281 47 1 0 7.227816 -0.154556 1.292069 48 1 0 5.298354 0.314825 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518640 4.240064 6.279779 0.000000 5 N 4.941214 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858871 7 N 5.852264 4.488356 6.283966 2.841158 1.350206 8 N 7.008605 4.511489 5.880367 4.799392 2.183562 9 N 9.328481 12.824442 15.686452 9.475170 11.222690 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543381 2.883946 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127291 4.583627 21 C 5.785898 3.399347 5.780871 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029161 5.791536 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066796 5.110366 6.666147 25 C 6.972021 4.996953 6.157705 4.057076 2.083995 26 C 4.692373 8.702032 12.365270 6.453766 7.744211 27 C 4.963142 8.060651 11.000238 4.866817 6.836188 28 C 6.063411 9.975124 13.459813 7.382112 8.796682 29 C 6.277319 9.418898 12.211804 6.037373 8.005865 30 C 6.748412 10.301502 13.394092 7.206641 8.917414 31 C 8.171193 11.689848 14.646606 8.435508 10.172372 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236825 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974420 6.910275 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092616 5.111943 37 H 3.909469 4.667606 7.042274 3.831247 5.900320 38 H 5.131438 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938966 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648169 2.990832 5.848367 4.863904 2.123795 43 H 2.442501 6.799929 11.062957 6.058419 6.586836 44 H 7.925246 5.990232 6.566738 4.655621 3.121582 45 H 4.421344 8.664786 12.603420 6.928509 7.922047 46 H 4.892424 7.452347 10.082112 3.978358 6.234555 47 H 6.760322 10.823911 14.448649 8.405936 9.670283 48 H 7.097916 9.901302 12.328196 6.218970 8.363639 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927273 13.014620 0.000000 10 C 3.206182 2.955332 4.401940 10.344247 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578348 2.420361 3.594055 10.432453 1.543457 13 C 4.636146 3.281025 4.147213 11.760409 1.526419 14 C 2.980719 5.377093 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074050 4.245547 12.877111 2.557947 17 C 5.434150 3.598443 4.517660 12.113646 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826867 4.960198 4.705575 14.159948 3.846170 20 C 6.768941 4.565541 4.953557 13.457546 3.829731 21 C 6.083412 2.197314 1.321092 12.484070 3.520771 22 C 2.309352 6.452588 7.902831 7.752256 4.739255 23 C 7.345176 5.140465 5.021251 14.397398 4.310279 24 C 2.448508 6.838683 8.751094 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077625 4.057655 26 C 3.734553 7.966546 9.785655 4.820137 6.773425 27 C 2.820570 6.749434 8.844513 4.820504 5.594712 28 C 4.865310 8.866005 10.773633 3.501918 7.877852 29 C 4.202024 7.785997 9.923305 3.501742 6.886297 30 C 5.056063 8.788662 10.840615 2.586256 7.930883 31 C 6.448529 9.942106 12.019666 1.159566 9.250670 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018094 2.715259 4.196050 9.465003 2.150613 34 H 3.977922 3.295398 3.911182 11.034241 2.194112 35 H 2.727930 5.317471 7.084604 9.207680 2.809729 36 H 4.013360 5.452003 6.765715 10.959804 2.750794 37 H 3.219158 6.383884 7.831069 10.051004 3.485419 38 H 3.790174 2.022802 4.123733 9.716938 1.926986 39 H 5.191714 3.547279 4.890946 11.394997 2.708223 40 H 7.568752 5.763575 5.187659 15.010990 4.704393 41 H 7.498583 5.172760 5.592539 13.845929 4.699424 42 H 6.386912 3.221634 2.148621 13.041237 3.915790 43 H 3.348711 7.281875 8.626983 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325497 4.891234 45 H 4.094918 8.304000 9.957230 5.620078 7.044821 46 H 2.438957 6.065995 8.218859 5.636973 4.839076 47 H 5.828521 9.780621 11.619427 3.483779 8.844222 48 H 4.828578 7.985722 10.188162 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432151 5.994421 5.376885 22 C 3.901945 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544370 6.993957 5.289876 3.574060 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641928 8.275846 6.581945 4.716048 27 C 5.193732 5.855736 7.017957 5.293064 4.109124 28 C 7.334762 7.787341 9.377852 7.640414 5.960101 29 C 6.552105 7.126255 8.283899 6.557431 5.490832 30 C 7.512358 8.003365 9.385776 7.633686 6.287965 31 C 8.884060 9.332893 10.683612 8.931556 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944660 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329784 7.130541 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334656 6.773570 8.533617 6.910615 4.843366 46 H 4.539868 5.300270 6.186454 4.506424 3.702117 47 H 8.272126 8.666217 10.353244 8.623480 6.853537 48 H 7.012097 7.590857 8.540853 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182199 6.836696 4.138300 4.804049 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083569 25 C 4.525767 4.135536 7.347486 5.119589 4.766149 26 C 9.090104 9.062554 2.502867 10.451027 10.430055 27 C 8.091984 7.500416 2.474437 9.379326 8.864635 28 C 10.282387 10.051941 3.768524 11.633244 11.429355 29 C 9.407850 8.663121 3.750576 10.676639 10.014334 30 C 10.429533 9.877760 4.258803 11.740452 11.245537 31 C 11.772415 11.092400 5.685472 13.067284 12.448004 32 H 2.762491 3.830867 4.305379 3.980724 4.797096 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381213 2.936678 5.318398 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353320 4.695449 7.065953 4.017541 5.210530 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393297 4.648488 8.085406 5.858485 5.160681 45 H 9.206250 9.448579 2.733140 10.574167 10.794227 46 H 7.338486 6.552904 2.660272 8.577191 7.901444 47 H 11.206773 11.074435 4.640910 12.568379 12.452181 48 H 9.750487 8.750925 4.615154 10.960847 10.063873 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761441 8.801051 0.000000 24 C 7.896508 2.531827 9.738162 0.000000 25 C 2.087154 7.657218 5.202265 8.122710 0.000000 26 C 8.912047 3.017855 11.033332 1.399103 9.211205 27 C 8.141771 3.764941 9.692272 1.398724 8.032253 28 C 9.995420 4.397585 12.129768 2.417553 10.092148 29 C 9.312780 4.943827 10.918465 2.418304 9.024388 30 C 10.181290 5.202190 12.082168 2.792497 10.010675 31 C 11.436579 6.605410 13.347092 4.219186 11.124020 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.780998 6.088313 4.662178 3.880042 34 H 2.642331 4.406375 5.187465 5.937629 4.126722 35 H 6.316113 4.846486 5.701580 4.826161 6.494174 36 H 5.972456 5.788611 4.296659 6.344203 6.424801 37 H 6.863818 4.692740 5.909573 5.329491 7.510079 38 H 3.744416 5.590446 5.040292 5.599657 3.221452 39 H 4.668038 7.182964 3.362981 7.318976 4.213240 40 H 4.590019 8.502952 2.156412 9.959694 5.817717 41 H 5.635122 9.354001 2.137026 9.740810 5.273943 42 H 1.077114 6.822411 4.895920 8.238589 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504427 5.727307 8.732715 1.077061 45 H 9.000429 2.719284 11.276689 2.156618 9.517806 46 H 7.565589 4.027281 8.792249 2.139469 7.354135 47 H 10.826316 5.055450 13.115515 3.397027 10.980761 48 H 9.686666 5.882197 11.069712 3.398080 9.185938 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702898 5.016332 6.812736 6.247536 7.052030 34 H 6.926226 6.456394 8.163929 7.768397 8.540119 35 H 6.178332 4.575629 7.103826 5.757328 6.927432 36 H 7.654054 6.268879 8.694931 7.498398 8.630632 37 H 6.517168 5.458844 7.590534 6.699480 7.673554 38 H 6.893252 5.305112 7.759364 6.383489 7.540667 39 H 8.694852 6.926536 9.576439 7.997217 9.270034 40 H 11.122621 10.213099 12.353224 11.537708 12.547850 41 H 11.112818 9.388831 12.037331 10.458809 11.743697 42 H 9.189163 8.637850 10.351410 9.863939 10.662922 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824014 8.502821 10.603630 9.387294 10.406486 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318742 0.000000 34 H 9.910116 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821650 1.768291 38 H 8.713537 4.021779 2.544966 3.482257 3.454438 39 H 10.416544 4.278552 4.487976 4.651808 3.448764 40 H 13.901120 4.516159 6.118425 4.701613 6.455989 41 H 12.881677 5.766112 6.551621 6.204151 5.486880 42 H 11.964187 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596279 5.166264 5.904619 44 H 11.432582 6.842591 4.767229 5.174700 7.102950 45 H 4.570280 6.834513 5.858897 6.894064 6.664682 46 H 4.584586 5.546181 4.578761 5.999468 3.685715 47 H 2.667728 8.937564 7.673775 8.976754 8.131347 48 H 2.667347 8.015277 6.767150 8.330955 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337547 4.233911 43 H 6.830301 5.665760 6.565533 8.234422 9.341184 44 H 7.102126 8.264602 3.738329 4.569022 6.585342 45 H 7.989607 6.769742 7.381919 9.192475 11.158717 46 H 5.410881 4.803048 4.450070 5.924907 9.460812 47 H 9.690201 8.521553 8.767021 10.624912 13.251732 48 H 7.718294 7.075635 6.509056 7.981480 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468207 4.156292 9.291953 0.000000 45 H 11.550361 9.158274 2.244300 10.207722 0.000000 46 H 8.378537 8.120850 4.776525 7.797340 4.282076 47 H 13.082081 11.137481 4.688807 11.499826 2.448288 48 H 10.402340 10.322840 6.323706 9.440843 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008387555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610226079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3037 371. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000669 -0.000003299 -0.000002021 2 9 0.000000394 -0.000003336 -0.000000834 3 9 0.000000110 0.000000011 -0.000000526 4 8 -0.000000226 0.000001375 0.000000635 5 7 -0.000000517 -0.000001716 0.000003013 6 7 0.000000305 0.000000129 -0.000001389 7 7 -0.000000959 -0.000000292 0.000003853 8 7 -0.000001098 -0.000002331 0.000004963 9 7 -0.000000458 0.000004808 0.000000394 10 6 0.000000014 -0.000000288 0.000000020 11 6 0.000000435 -0.000000614 -0.000001854 12 6 -0.000000169 -0.000001822 0.000001342 13 6 0.000000035 -0.000000214 -0.000000133 14 6 0.000000605 0.000001017 -0.000003090 15 6 0.000000438 -0.000001017 -0.000001725 16 6 0.000000243 -0.000001732 -0.000000528 17 6 -0.000000127 0.000001402 0.000000151 18 6 0.000000351 -0.000000686 -0.000001356 19 6 0.000000263 -0.000001701 -0.000000691 20 6 -0.000000103 0.000001505 0.000000020 21 6 -0.000000514 -0.000002830 0.000003709 22 6 0.000000519 -0.000002444 -0.000001654 23 6 0.000000091 -0.000000058 -0.000000397 24 6 0.000000196 0.000000491 -0.000000976 25 6 -0.000000914 -0.000000344 0.000005304 26 6 0.000000190 -0.000000214 -0.000001028 27 6 -0.000000056 0.000002329 -0.000000553 28 6 0.000000062 0.000000868 -0.000000561 29 6 -0.000000284 0.000003455 -0.000000287 30 6 -0.000000190 0.000002728 -0.000000262 31 6 -0.000000040 0.000003951 -0.000000025 32 1 0.000000637 -0.000001812 -0.000002376 33 1 -0.000000250 -0.000001627 0.000001647 34 1 0.000000048 -0.000003163 0.000000785 35 1 0.000000412 0.000002198 -0.000002586 36 1 0.000000602 0.000001334 -0.000003183 37 1 0.000000910 0.000000723 -0.000004422 38 1 -0.000000510 0.000001431 0.000001904 39 1 -0.000000278 0.000002601 0.000000471 40 1 0.000000412 -0.000002917 -0.000001011 41 1 -0.000000237 0.000002762 0.000000241 42 1 -0.000000382 -0.000004193 0.000003077 43 1 0.000000586 -0.000003403 -0.000001692 44 1 -0.000001386 0.000000435 0.000006200 45 1 0.000000408 -0.000001617 -0.000001365 46 1 -0.000000066 0.000002878 -0.000000546 47 1 0.000000161 0.000000351 -0.000000718 48 1 -0.000000333 0.000004887 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 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 0.000000207 RMS 0.000000026 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= -8.64D-12 DEPred=-3.41D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.24438958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 1.06435 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.051849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599752 2 9 0 -3.557552 -0.955294 1.729931 3 9 0 -6.923243 -0.957194 -1.512702 4 8 0 -0.782802 0.323089 -1.210247 5 7 0 -2.190547 1.985939 0.815591 6 7 0 1.565209 -1.041313 0.233672 7 7 0 -1.982720 2.729263 -0.292260 8 7 0 -3.806382 3.454613 0.811064 9 7 0 8.667089 0.760909 -1.745553 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863008 -1.542946 0.272751 12 6 0 -1.380968 0.814012 1.059722 13 6 0 -2.968601 -0.394070 -0.487073 14 6 0 -0.774516 -2.470682 -0.935637 15 6 0 0.493456 -1.360923 0.887027 16 6 0 -3.929609 -0.773152 0.442980 17 6 0 -3.407207 -0.213275 -1.795955 18 6 0 2.658374 -0.932557 1.061922 19 6 0 -5.260545 -0.969096 0.133827 20 6 0 -4.733944 -0.399388 -2.159470 21 6 0 -3.286347 2.421599 1.449603 22 6 0 2.399052 -1.179726 2.382778 23 6 0 -5.637133 -0.774506 -1.182898 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976773 3.597029 -0.247083 26 6 0 5.120964 -0.528587 1.253766 27 6 0 4.037068 -0.265603 -0.881583 28 6 0 6.333039 -0.185205 0.687658 29 6 0 5.244445 0.078400 -1.459392 30 6 0 6.401137 0.120778 -0.675781 31 6 0 7.651163 0.474092 -1.265735 32 1 0 -1.516322 -1.984647 1.025805 33 1 0 -0.338648 1.115816 1.145255 34 1 0 -1.705259 0.377024 1.998947 35 1 0 -0.101530 -2.047657 -1.677051 36 1 0 -1.756196 -2.607073 -1.386122 37 1 0 -0.393825 -3.444349 -0.632699 38 1 0 -1.026850 1.259196 -1.300696 39 1 0 -2.679461 0.074642 -2.539645 40 1 0 -5.971754 -1.258823 0.891610 41 1 0 -5.066907 -0.258262 -3.176692 42 1 0 -3.653772 1.967948 2.354797 43 1 0 3.073765 -1.158462 3.221046 44 1 0 -3.098787 4.356364 -1.001127 45 1 0 5.086003 -0.768579 2.306825 46 1 0 3.137348 -0.299967 -1.477263 47 1 0 7.227826 -0.154616 1.292054 48 1 0 5.298333 0.314900 -2.512167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858867 7 N 5.852271 4.488353 6.283964 2.841158 1.350206 8 N 7.008611 4.511486 5.880370 4.799393 2.183562 9 N 9.328481 12.824437 15.686445 9.475161 11.222675 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883945 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282645 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785904 3.399345 5.780874 4.212635 1.338861 22 C 1.710311 5.996474 10.105912 5.029163 5.791540 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110362 6.666142 25 C 6.972028 4.996952 6.157707 4.057077 2.083995 26 C 4.692373 8.702037 12.365272 6.453771 7.744225 27 C 4.963141 8.060641 11.000229 4.866799 6.836157 28 C 6.063411 9.975127 13.459813 7.382114 8.796690 29 C 6.277318 9.418888 12.211794 6.037355 8.005833 30 C 6.748412 10.301498 13.394087 7.206633 8.917402 31 C 8.171193 11.689844 14.646600 8.435499 10.172358 32 H 2.788438 2.392066 6.060897 3.296002 4.032905 33 H 3.236833 3.872039 7.397229 2.524694 2.072516 34 H 3.184701 2.297483 6.429555 3.339575 2.055346 35 H 4.386817 4.974421 6.910274 2.510473 5.181424 36 H 4.820695 3.960182 5.425541 3.092617 5.111943 37 H 3.909464 4.667609 7.042275 3.831247 5.900320 38 H 5.131443 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938969 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648174 2.990829 5.848371 4.863905 2.123795 43 H 2.442502 6.799931 11.062958 6.058421 6.586840 44 H 7.925253 5.990230 6.566740 4.655623 3.121583 45 H 4.421345 8.664797 12.603426 6.928521 7.922079 46 H 4.892422 7.452331 10.082098 3.978326 6.234502 47 H 6.760323 10.823918 14.448652 8.405943 9.670302 48 H 7.097915 9.901287 12.328182 6.218944 8.363592 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927256 13.014600 0.000000 10 C 3.206179 2.955332 4.401941 10.344239 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578344 2.420361 3.594055 10.432442 1.543457 13 C 4.636144 3.281024 4.147215 11.760401 1.526419 14 C 2.980720 5.377093 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074048 4.245546 12.877105 2.557947 17 C 5.434147 3.598443 4.517664 12.113637 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826866 4.960196 4.705575 14.159942 3.846170 20 C 6.768938 4.565541 4.953561 13.457537 3.829731 21 C 6.083407 2.197314 1.321092 12.484052 3.520771 22 C 2.309352 6.452593 7.902834 7.752256 4.739257 23 C 7.345174 5.140464 5.021253 14.397391 4.310279 24 C 2.448507 6.838677 8.751088 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077604 4.057656 26 C 3.734551 7.966562 9.785671 4.820137 6.773429 27 C 2.820569 6.749399 8.844477 4.820504 5.594697 28 C 4.865309 8.866015 10.773642 3.501919 7.877854 29 C 4.202024 7.785961 9.923268 3.501742 6.886282 30 C 5.056062 8.788649 10.840600 2.586256 7.930877 31 C 6.448528 9.942090 12.019648 1.159566 9.250663 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018088 2.715260 4.196050 9.464990 2.150613 34 H 3.977918 3.295398 3.911182 11.034231 2.194112 35 H 2.727931 5.317470 7.084604 9.207682 2.809729 36 H 4.013361 5.452003 6.765717 10.959806 2.750794 37 H 3.219160 6.383883 7.831070 10.051010 3.485419 38 H 3.790171 2.022802 4.123734 9.716925 1.926986 39 H 5.191711 3.547281 4.890951 11.394988 2.708223 40 H 7.568751 5.763572 5.187658 15.010985 4.704393 41 H 7.498581 5.172761 5.592544 13.845921 4.699424 42 H 6.386907 3.221634 2.148621 13.041221 3.915790 43 H 3.348711 7.281880 8.626987 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325474 4.891235 45 H 4.094916 8.304035 9.957267 5.620079 7.044833 46 H 2.438958 6.065935 8.218801 5.636973 4.839051 47 H 5.828520 9.780643 11.619451 3.483780 8.844229 48 H 4.828578 7.985667 10.188106 3.483552 7.229978 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432152 5.994422 5.376884 22 C 3.901946 4.473703 6.137182 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544365 6.993954 5.289876 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148108 6.641938 8.275849 6.581938 4.716048 27 C 5.193731 5.855711 7.017945 5.293075 4.109124 28 C 7.334761 7.787347 9.377854 7.640408 5.960100 29 C 6.552104 7.126230 8.283886 6.557441 5.490831 30 C 7.512356 8.003356 9.385770 7.633688 6.287965 31 C 8.884059 9.332882 10.683605 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944660 2.859096 3.758299 6.230451 5.516814 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334654 6.773594 8.533626 6.910600 4.843365 46 H 4.539868 5.300229 6.186433 4.506445 3.702116 47 H 8.272124 8.666231 10.353249 8.623471 6.853536 48 H 7.012096 7.590821 8.540835 6.864722 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410794 4.182203 6.836694 4.138301 4.804053 22 C 6.631747 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083565 25 C 4.525767 4.135540 7.347484 5.119589 4.766154 26 C 9.090108 9.062556 2.502867 10.451030 10.430057 27 C 8.091973 7.500404 2.474437 9.379316 8.864624 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407839 8.663108 3.750576 10.676629 10.014322 30 C 10.429528 9.877753 4.258802 11.740448 11.245530 31 C 11.772409 11.092392 5.685472 13.067278 12.447996 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948165 4.200758 4.651270 4.234474 5.202710 35 H 4.557750 3.782407 4.045057 5.572971 4.940525 36 H 3.381214 2.936677 5.318398 4.156161 3.786678 37 H 4.560060 4.568750 4.300786 5.513565 5.517196 38 H 3.949286 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353321 4.695452 7.065950 4.017543 5.210534 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393296 4.648492 8.085405 5.858484 5.160685 45 H 9.206259 9.448587 2.733140 10.574175 10.794233 46 H 7.338469 6.552884 2.660271 8.577176 7.901427 47 H 11.206778 11.074438 4.640910 12.568384 12.452184 48 H 9.750471 8.750906 4.615154 10.960832 10.063856 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761444 8.801052 0.000000 24 C 7.896502 2.531827 9.738159 0.000000 25 C 2.087154 7.657222 5.202267 8.122703 0.000000 26 C 8.912061 3.017856 11.033334 1.399102 9.211221 27 C 8.141739 3.764940 9.692263 1.398723 8.032216 28 C 9.995428 4.397586 12.129769 2.417553 10.092157 29 C 9.312747 4.943826 10.918454 2.418304 9.024349 30 C 10.181277 5.202190 12.082163 2.792497 10.010659 31 C 11.436563 6.605410 13.347085 4.219186 11.124002 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781002 6.088313 4.662172 3.880042 34 H 2.642331 4.406377 5.187465 5.937625 4.126722 35 H 6.316113 4.846485 5.701579 4.826162 6.494175 36 H 5.972458 5.788610 4.296659 6.344203 6.424804 37 H 6.863819 4.692737 5.909573 5.329493 7.510081 38 H 3.744417 5.590449 5.040292 5.599653 3.221453 39 H 4.668043 7.182965 3.362981 7.318972 4.213246 40 H 4.590019 8.502953 2.156413 9.959692 5.817716 41 H 5.635127 9.354001 2.137026 9.740807 5.273949 42 H 1.077114 6.822413 4.895923 8.238583 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504431 5.727309 8.732709 1.077061 45 H 9.000462 2.719286 11.276695 2.156617 9.517843 46 H 7.565536 4.027279 8.792234 2.139469 7.354074 47 H 10.826336 5.055452 13.115519 3.397027 10.980785 48 H 9.686617 5.882196 11.069697 3.398080 9.185879 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702911 5.016302 6.812743 6.247507 7.052019 34 H 6.926235 6.456373 8.163934 7.768376 8.540110 35 H 6.178325 4.575640 7.103820 5.757338 6.927433 36 H 7.654047 6.268888 8.694926 7.498407 8.630634 37 H 6.517156 5.458863 7.590525 6.699498 7.673558 38 H 6.893261 5.305086 7.759369 6.383463 7.540657 39 H 8.694854 6.926522 9.576438 7.997203 9.270026 40 H 11.122625 10.213091 12.353225 11.537698 12.547846 41 H 11.112819 9.388820 12.037330 10.458797 11.743691 42 H 9.189175 8.637820 10.351417 9.863909 10.662910 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824031 8.502782 10.603641 9.387252 10.406469 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370291 3.318743 0.000000 34 H 9.910106 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970884 2.478177 4.894820 4.821649 1.768291 38 H 8.713525 4.021779 2.544966 3.482257 3.454438 39 H 10.416535 4.278551 4.487977 4.651809 3.448761 40 H 13.901115 4.516160 6.118425 4.701613 6.455990 41 H 12.881669 5.766111 6.551622 6.204153 5.486878 42 H 11.964173 4.685928 3.630313 2.540546 6.708152 43 H 6.614303 5.154664 4.596283 5.166267 5.904618 44 H 11.432563 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834510 5.858927 6.894086 6.664668 46 H 4.584587 5.546183 4.578711 5.999433 3.685739 47 H 2.667728 8.937563 7.673792 8.976767 8.131337 48 H 2.667347 8.015278 6.767109 8.330925 5.952950 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061802 4.609107 2.381027 0.000000 40 H 4.977627 6.181693 5.966465 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337551 4.233911 43 H 6.830300 5.665757 6.565536 8.234423 9.341186 44 H 7.102129 8.264604 3.738330 4.569028 6.585341 45 H 7.989593 6.769716 7.381941 9.192482 11.158725 46 H 5.410898 4.803084 4.450024 5.924885 9.460798 47 H 9.690192 8.521537 8.767034 10.624915 13.251737 48 H 7.718308 7.075664 6.509017 7.981459 11.877591 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468213 4.156292 9.291957 0.000000 45 H 11.550366 9.158305 2.244306 10.207761 0.000000 46 H 8.378521 8.120803 4.776522 7.797276 4.282076 47 H 13.082083 11.137499 4.688810 11.499851 2.448289 48 H 10.402323 10.322795 6.323704 9.440779 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010533167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612371696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2397 768. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003281 -0.000002015 2 9 0.000000416 -0.000003338 -0.000000796 3 9 0.000000140 0.000000012 -0.000000509 4 8 -0.000000226 0.000001365 0.000000646 5 7 -0.000000438 -0.000001764 0.000002913 6 7 0.000000338 0.000000113 -0.000001367 7 7 -0.000000680 -0.000000019 0.000004058 8 7 -0.000000798 -0.000002000 0.000005162 9 7 -0.000000361 0.000004830 0.000000351 10 6 0.000000027 -0.000000284 -0.000000010 11 6 0.000000429 -0.000000592 -0.000001828 12 6 -0.000000202 -0.000001813 0.000001307 13 6 0.000000058 -0.000000209 -0.000000145 14 6 0.000000602 0.000001007 -0.000003105 15 6 0.000000409 -0.000001034 -0.000001726 16 6 0.000000183 -0.000001748 -0.000000555 17 6 -0.000000141 0.000001404 0.000000143 18 6 0.000000337 -0.000000640 -0.000001355 19 6 0.000000286 -0.000001702 -0.000000679 20 6 -0.000000123 0.000001500 0.000000045 21 6 -0.000000750 -0.000002888 0.000003558 22 6 0.000000547 -0.000002468 -0.000001695 23 6 0.000000075 -0.000000050 -0.000000437 24 6 0.000000158 0.000000485 -0.000000968 25 6 -0.000001324 -0.000000810 0.000005107 26 6 0.000000249 -0.000000183 -0.000001058 27 6 -0.000000017 0.000002329 -0.000000590 28 6 0.000000112 0.000000925 -0.000000718 29 6 -0.000000153 0.000003445 -0.000000219 30 6 -0.000000109 0.000002737 -0.000000268 31 6 -0.000000396 0.000003859 0.000000134 32 1 0.000000638 -0.000001811 -0.000002386 33 1 -0.000000246 -0.000001630 0.000001650 34 1 0.000000036 -0.000003163 0.000000797 35 1 0.000000419 0.000002200 -0.000002588 36 1 0.000000598 0.000001336 -0.000003184 37 1 0.000000908 0.000000723 -0.000004416 38 1 -0.000000509 0.000001428 0.000001907 39 1 -0.000000279 0.000002605 0.000000475 40 1 0.000000409 -0.000002919 -0.000001017 41 1 -0.000000233 0.000002765 0.000000241 42 1 -0.000000388 -0.000004210 0.000003123 43 1 0.000000594 -0.000003407 -0.000001679 44 1 -0.000001353 0.000000412 0.000006239 45 1 0.000000403 -0.000001605 -0.000001335 46 1 -0.000000063 0.000002861 -0.000000550 47 1 0.000000111 0.000000367 -0.000000731 48 1 -0.000000341 0.000004860 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 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 0.000000156 RMS 0.000000026 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.32D-11 DEPred=-5.05D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.46426661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.138094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599748 2 9 0 -3.557551 -0.955306 1.729927 3 9 0 -6.923243 -0.957193 -1.512704 4 8 0 -0.782803 0.323099 -1.210243 5 7 0 -2.190552 1.985938 0.815601 6 7 0 1.565210 -1.041312 0.233668 7 7 0 -1.982723 2.729268 -0.292245 8 7 0 -3.806391 3.454606 0.811075 9 7 0 8.667098 0.760890 -1.745554 10 6 0 -1.503991 -0.181537 -0.113308 11 6 0 -0.863007 -1.542943 0.272745 12 6 0 -1.380971 0.814011 1.059727 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470674 -0.935647 15 6 0 0.493457 -1.360921 0.887023 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407209 -0.213264 -1.795954 18 6 0 2.658375 -0.932554 1.061918 19 6 0 -5.260544 -0.969102 0.133824 20 6 0 -4.733946 -0.399378 -2.159470 21 6 0 -3.286356 2.421591 1.449612 22 6 0 2.399051 -1.179721 2.382775 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976781 3.597028 -0.247069 26 6 0 5.120959 -0.528552 1.253772 27 6 0 4.037080 -0.265641 -0.881594 28 6 0 6.333036 -0.185175 0.687664 29 6 0 5.244458 0.078357 -1.459403 30 6 0 6.401143 0.120769 -0.675782 31 6 0 7.651170 0.474078 -1.265736 32 1 0 -1.516320 -1.984648 1.025798 33 1 0 -0.338652 1.115815 1.145263 34 1 0 -1.705262 0.377017 1.998951 35 1 0 -0.101528 -2.047645 -1.677058 36 1 0 -1.756193 -2.607063 -1.386132 37 1 0 -0.393823 -3.444341 -0.632712 38 1 0 -1.026851 1.259206 -1.300687 39 1 0 -2.679464 0.074659 -2.539642 40 1 0 -5.971753 -1.258835 0.891605 41 1 0 -5.066909 -0.258246 -3.176690 42 1 0 -3.653782 1.967935 2.354802 43 1 0 3.073764 -1.158459 3.221043 44 1 0 -3.098795 4.356366 -1.001110 45 1 0 5.085991 -0.768512 2.306839 46 1 0 3.137365 -0.300031 -1.477281 47 1 0 7.227817 -0.154559 1.292068 48 1 0 5.298353 0.314826 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941214 3.369806 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858872 7 N 5.852263 4.488357 6.283968 2.841158 1.350206 8 N 7.008605 4.511489 5.880364 4.799391 2.183562 9 N 9.328481 12.824443 15.686451 9.475170 11.222691 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543381 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310579 5.664835 19 C 6.520936 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583627 21 C 5.785898 3.399347 5.780869 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029160 5.791536 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066796 5.110365 6.666148 25 C 6.972021 4.996954 6.157704 4.057075 2.083995 26 C 4.692373 8.702033 12.365271 6.453766 7.744213 27 C 4.963142 8.060651 11.000237 4.866816 6.836188 28 C 6.063411 9.975126 13.459813 7.382111 8.796684 29 C 6.277319 9.418898 12.211803 6.037372 8.005865 30 C 6.748412 10.301503 13.394092 7.206641 8.917415 31 C 8.171193 11.689849 14.646605 8.435507 10.172373 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236824 3.872039 7.397228 2.524694 2.072516 34 H 3.184696 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910275 2.510474 5.181425 36 H 4.820697 3.960179 5.425541 3.092616 5.111943 37 H 3.909470 4.667605 7.042273 3.831247 5.900320 38 H 5.131437 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938967 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648170 2.990830 5.848363 4.863903 2.123796 43 H 2.442501 6.799930 11.062957 6.058418 6.586835 44 H 7.925245 5.990233 6.566738 4.655620 3.121582 45 H 4.421344 8.664788 12.603421 6.928509 7.922049 46 H 4.892424 7.452347 10.082111 3.978357 6.234554 47 H 6.760322 10.823913 14.448649 8.405936 9.670285 48 H 7.097916 9.901302 12.328195 6.218969 8.363639 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589602 10.927273 13.014622 0.000000 10 C 3.206182 2.955333 4.401939 10.344247 0.000000 11 C 2.479799 4.452501 5.824844 10.010199 1.553488 12 C 3.578349 2.420361 3.594055 10.432455 1.543457 13 C 4.636146 3.281027 4.147211 11.760409 1.526419 14 C 2.980718 5.377093 6.881298 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245546 12.877112 2.557947 17 C 5.434150 3.598444 4.517657 12.113645 2.540580 18 C 1.375804 6.064857 7.816860 6.845027 4.389815 19 C 6.826867 4.960200 4.705573 14.159948 3.846170 20 C 6.768941 4.565542 4.953553 13.457545 3.829731 21 C 6.083413 2.197314 1.321092 12.484072 3.520770 22 C 2.309352 6.452587 7.902832 7.752256 4.739255 23 C 7.345176 5.140467 5.021248 14.397397 4.310279 24 C 2.448508 6.838682 8.751096 5.378752 5.505908 25 C 6.509608 1.320303 1.352112 12.077626 4.057654 26 C 3.734552 7.966546 9.785658 4.820137 6.773425 27 C 2.820570 6.749432 8.844513 4.820504 5.594712 28 C 4.865310 8.866005 10.773636 3.501919 7.877853 29 C 4.202024 7.785996 9.923306 3.501742 6.886296 30 C 5.056063 8.788662 10.840617 2.586256 7.930883 31 C 6.448529 9.942106 12.019668 1.159566 9.250670 32 H 3.318612 4.916887 5.905592 10.905061 2.132820 33 H 3.018095 2.715259 4.196051 9.465005 2.150613 34 H 3.977923 3.295398 3.911182 11.034243 2.194112 35 H 2.727929 5.317472 7.084603 9.207679 2.809729 36 H 4.013359 5.452003 6.765713 10.959803 2.750794 37 H 3.219158 6.383884 7.831068 10.051004 3.485419 38 H 3.790173 2.022802 4.123732 9.716937 1.926986 39 H 5.191714 3.547279 4.890942 11.394996 2.708223 40 H 7.568752 5.763577 5.187658 15.010990 4.704393 41 H 7.498583 5.172762 5.592535 13.845928 4.699424 42 H 6.386913 3.221634 2.148621 13.041241 3.915788 43 H 3.348711 7.281873 8.626984 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325497 4.891233 45 H 4.094918 8.304001 9.957234 5.620078 7.044822 46 H 2.438957 6.065993 8.218858 5.636973 4.839076 47 H 5.828521 9.780621 11.619431 3.483780 8.844223 48 H 4.828578 7.985720 10.188162 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538436 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432148 5.994420 5.376885 22 C 3.901946 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544371 6.993957 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148110 6.641929 8.275846 6.581944 4.716048 27 C 5.193732 5.855737 7.017957 5.293064 4.109124 28 C 7.334762 7.787343 9.377853 7.640413 5.960101 29 C 6.552105 7.126255 8.283898 6.557431 5.490832 30 C 7.512358 8.003367 9.385776 7.633685 6.287965 31 C 8.884060 9.332894 10.683612 8.931555 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758294 6.230449 5.516816 43 H 4.933402 5.329783 7.130541 5.814570 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011184 45 H 6.334656 6.773572 8.533618 6.910614 4.843366 46 H 4.539868 5.300270 6.186453 4.506424 3.702117 47 H 8.272126 8.666219 10.353245 8.623480 6.853537 48 H 7.012097 7.590857 8.540852 6.864706 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410792 4.182196 6.836697 4.138299 4.804045 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083568 25 C 4.525767 4.135534 7.347486 5.119589 4.766148 26 C 9.090105 9.062554 2.502867 10.451027 10.430055 27 C 8.091984 7.500415 2.474437 9.379325 8.864634 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407850 8.663120 3.750576 10.676638 10.014333 30 C 10.429534 9.877759 4.258802 11.740452 11.245536 31 C 11.772415 11.092399 5.685472 13.067284 12.448003 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200757 4.651273 4.234473 5.202709 35 H 4.557750 3.782409 4.045057 5.572971 4.940527 36 H 3.381212 2.936678 5.318397 4.156159 3.786679 37 H 4.560057 4.568751 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895571 4.994731 4.151019 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353317 4.695445 7.065955 4.017538 5.210525 43 H 7.544094 8.250252 2.210294 8.889740 9.512437 44 H 5.393297 4.648486 8.085405 5.858485 5.160680 45 H 9.206251 9.448580 2.733140 10.574168 10.794227 46 H 7.338486 6.552903 2.660272 8.577191 7.901442 47 H 11.206774 11.074435 4.640910 12.568380 12.452181 48 H 9.750486 8.750924 4.615154 10.960846 10.063871 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761439 8.801051 0.000000 24 C 7.896510 2.531827 9.738162 0.000000 25 C 2.087154 7.657218 5.202264 8.122710 0.000000 26 C 8.912050 3.017855 11.033332 1.399103 9.211206 27 C 8.141772 3.764941 9.692272 1.398724 8.032252 28 C 9.995424 4.397585 12.129768 2.417553 10.092149 29 C 9.312781 4.943827 10.918464 2.418304 9.024387 30 C 10.181292 5.202190 12.082168 2.792497 10.010675 31 C 11.436582 6.605410 13.347091 4.219186 11.124021 32 H 4.767346 4.221306 4.829482 5.677520 5.908320 33 H 3.238308 3.780998 6.088313 4.662179 3.880042 34 H 2.642331 4.406376 5.187464 5.937631 4.126722 35 H 6.316112 4.846486 5.701580 4.826160 6.494173 36 H 5.972454 5.788612 4.296658 6.344202 6.424800 37 H 6.863817 4.692740 5.909572 5.329491 7.510078 38 H 3.744415 5.590444 5.040293 5.599656 3.221451 39 H 4.668035 7.182964 3.362981 7.318975 4.213238 40 H 4.590018 8.502953 2.156412 9.959694 5.817718 41 H 5.635119 9.354001 2.137026 9.740810 5.273941 42 H 1.077115 6.822413 4.895916 8.238592 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441063 44 H 3.128030 8.504425 5.727307 8.732715 1.077061 45 H 9.000433 2.719284 11.276689 2.156618 9.517808 46 H 7.565588 4.027280 8.792248 2.139469 7.354133 47 H 10.826320 5.055450 13.115516 3.397027 10.980763 48 H 9.686667 5.882197 11.069711 3.398080 9.185937 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016333 6.812738 6.247537 7.052032 34 H 6.926228 6.456395 8.163931 7.768399 8.540121 35 H 6.178331 4.575628 7.103824 5.757327 6.927431 36 H 7.654053 6.268878 8.694930 7.498398 8.630631 37 H 6.517167 5.458844 7.590533 6.699480 7.673554 38 H 6.893251 5.305110 7.759363 6.383488 7.540666 39 H 8.694852 6.926535 9.576438 7.997216 9.270033 40 H 11.122622 10.213099 12.353225 11.537707 12.547850 41 H 11.112817 9.388830 12.037330 10.458808 11.743696 42 H 9.189167 8.637851 10.351414 9.863941 10.662925 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824015 8.502819 10.603631 9.387292 10.406485 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370305 3.318742 0.000000 34 H 9.910118 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821650 1.768291 38 H 8.713536 4.021779 2.544966 3.482256 3.454439 39 H 10.416543 4.278553 4.487976 4.651808 3.448765 40 H 13.901120 4.516159 6.118425 4.701613 6.455989 41 H 12.881676 5.766113 6.551621 6.204151 5.486881 42 H 11.964191 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596278 5.166265 5.904619 44 H 11.432582 6.842591 4.767229 5.174700 7.102949 45 H 4.570281 6.834513 5.858899 6.894067 6.664681 46 H 4.584586 5.546181 4.578761 5.999468 3.685715 47 H 2.667728 8.937564 7.673777 8.976757 8.131345 48 H 2.667347 8.015277 6.767151 8.330956 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061805 4.609110 2.381027 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206935 6.988942 4.556936 5.337544 4.233908 43 H 6.830301 5.665761 6.565531 8.234422 9.341185 44 H 7.102125 8.264601 3.738328 4.569020 6.585343 45 H 7.989606 6.769741 7.381919 9.192475 11.158719 46 H 5.410880 4.803049 4.450068 5.924905 9.460811 47 H 9.690200 8.521552 8.767021 10.624912 13.251733 48 H 7.718294 7.075636 6.509054 7.981478 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468205 4.156292 9.291951 0.000000 45 H 11.550361 9.158279 2.244301 10.207724 0.000000 46 H 8.378535 8.120850 4.776524 7.797337 4.282076 47 H 13.082081 11.137486 4.688807 11.499827 2.448288 48 H 10.402338 10.322841 6.323705 9.440841 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008437207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610275713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2789 2463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 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 0.000000718 -0.000003220 -0.000002082 2 9 0.000000384 -0.000003333 -0.000000867 3 9 0.000000078 0.000000009 -0.000000542 4 8 -0.000000259 0.000001422 0.000000614 5 7 -0.000000599 -0.000001598 0.000002902 6 7 0.000000223 0.000000160 -0.000001505 7 7 -0.000001101 -0.000000450 0.000003990 8 7 -0.000001233 -0.000002261 0.000004961 9 7 -0.000000407 0.000004825 0.000000373 10 6 -0.000000008 -0.000000288 0.000000073 11 6 0.000000461 -0.000000620 -0.000001841 12 6 -0.000000192 -0.000001730 0.000001385 13 6 0.000000008 -0.000000235 -0.000000136 14 6 0.000000597 0.000001010 -0.000003072 15 6 0.000000387 -0.000001081 -0.000001663 16 6 0.000000322 -0.000001710 -0.000000547 17 6 -0.000000084 0.000001400 0.000000204 18 6 0.000000397 -0.000000679 -0.000001200 19 6 0.000000248 -0.000001704 -0.000000683 20 6 -0.000000083 0.000001510 -0.000000009 21 6 -0.000000275 -0.000003066 0.000003793 22 6 0.000000471 -0.000002514 -0.000001616 23 6 0.000000093 -0.000000064 -0.000000365 24 6 0.000000200 0.000000503 -0.000001015 25 6 -0.000000713 -0.000000282 0.000005197 26 6 0.000000280 -0.000000205 -0.000001017 27 6 -0.000000019 0.000002353 -0.000000607 28 6 0.000000067 0.000000892 -0.000000692 29 6 -0.000000166 0.000003469 -0.000000232 30 6 -0.000000096 0.000002750 -0.000000281 31 6 -0.000000301 0.000003877 0.000000087 32 1 0.000000648 -0.000001807 -0.000002381 33 1 -0.000000268 -0.000001643 0.000001648 34 1 0.000000057 -0.000003161 0.000000764 35 1 0.000000416 0.000002203 -0.000002601 36 1 0.000000603 0.000001332 -0.000003187 37 1 0.000000913 0.000000720 -0.000004429 38 1 -0.000000492 0.000001410 0.000001889 39 1 -0.000000280 0.000002600 0.000000467 40 1 0.000000417 -0.000002916 -0.000001006 41 1 -0.000000245 0.000002761 0.000000235 42 1 -0.000000408 -0.000004176 0.000003061 43 1 0.000000583 -0.000003409 -0.000001713 44 1 -0.000001414 0.000000472 0.000006182 45 1 0.000000392 -0.000001625 -0.000001353 46 1 -0.000000097 0.000002876 -0.000000556 47 1 0.000000127 0.000000345 -0.000000723 48 1 -0.000000351 0.000004878 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 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 0.000000179 RMS 0.000000038 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= -2.77D-11 DEPred=-5.14D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.48003897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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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0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 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=-1.023046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564383 2.599754 2 9 0 -3.557552 -0.955289 1.729932 3 9 0 -6.923243 -0.957195 -1.512701 4 8 0 -0.782801 0.323085 -1.210249 5 7 0 -2.190545 1.985940 0.815586 6 7 0 1.565208 -1.041313 0.233675 7 7 0 -1.982719 2.729261 -0.292267 8 7 0 -3.806377 3.454617 0.811058 9 7 0 8.667084 0.760918 -1.745553 10 6 0 -1.503989 -0.181542 -0.113309 11 6 0 -0.863009 -1.542947 0.272753 12 6 0 -1.380967 0.814013 1.059719 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774517 -2.470686 -0.935633 15 6 0 0.493456 -1.360924 0.887030 16 6 0 -3.929610 -0.773150 0.442981 17 6 0 -3.407206 -0.213280 -1.795956 18 6 0 2.658374 -0.932558 1.061924 19 6 0 -5.260545 -0.969094 0.133829 20 6 0 -4.733944 -0.399393 -2.159471 21 6 0 -3.286343 2.421604 1.449599 22 6 0 2.399052 -1.179729 2.382780 23 6 0 -5.637133 -0.774507 -1.182897 24 6 0 3.955784 -0.572924 0.480539 25 6 0 -2.976770 3.597028 -0.247090 26 6 0 5.120966 -0.528603 1.253763 27 6 0 4.037063 -0.265584 -0.881578 28 6 0 6.333041 -0.185219 0.687654 29 6 0 5.244438 0.078421 -1.459387 30 6 0 6.401134 0.120783 -0.675780 31 6 0 7.651159 0.474100 -1.265735 32 1 0 -1.516323 -1.984646 1.025809 33 1 0 -0.338647 1.115816 1.145252 34 1 0 -1.705258 0.377027 1.998946 35 1 0 -0.101531 -2.047663 -1.677047 36 1 0 -1.756197 -2.607078 -1.386117 37 1 0 -0.393827 -3.444352 -0.632692 38 1 0 -1.026849 1.259192 -1.300700 39 1 0 -2.679460 0.074634 -2.539646 40 1 0 -5.971754 -1.258818 0.891612 41 1 0 -5.066906 -0.258269 -3.176692 42 1 0 -3.653768 1.967956 2.354794 43 1 0 3.073766 -1.158466 3.221047 44 1 0 -3.098784 4.356362 -1.001137 45 1 0 5.086009 -0.768612 2.306819 46 1 0 3.137340 -0.299936 -1.477254 47 1 0 7.227831 -0.154644 1.292047 48 1 0 5.298323 0.314935 -2.512159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941225 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666642 3.075653 4.858864 7 N 5.852275 4.488351 6.283963 2.841157 1.350206 8 N 7.008615 4.511486 5.880373 4.799394 2.183562 9 N 9.328481 12.824434 15.686441 9.475156 11.222666 10 C 3.786654 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543391 2.883945 6.361709 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822542 14 C 3.954058 4.140888 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210181 1.351978 3.580559 3.719852 3.282645 17 C 6.197018 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520940 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101264 2.349997 4.127290 4.583629 21 C 5.785907 3.399345 5.780878 4.212635 1.338861 22 C 1.710311 5.996475 10.105912 5.029164 5.791542 23 C 7.462320 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626101 11.066793 5.110361 6.666139 25 C 6.972032 4.996951 6.157708 4.057077 2.083995 26 C 4.692374 8.702039 12.365273 6.453774 7.744231 27 C 4.963141 8.060636 11.000224 4.866790 6.836141 28 C 6.063411 9.975128 13.459813 7.382115 8.796693 29 C 6.277317 9.418883 12.211790 6.037346 8.005817 30 C 6.748412 10.301496 13.394084 7.206630 8.917395 31 C 8.171193 11.689841 14.646596 8.435495 10.172349 32 H 2.788438 2.392067 6.060896 3.296002 4.032905 33 H 3.236837 3.872038 7.397229 2.524694 2.072516 34 H 3.184705 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974422 6.910274 2.510473 5.181424 36 H 4.820693 3.960183 5.425541 3.092617 5.111944 37 H 3.909461 4.667610 7.042275 3.831247 5.900320 38 H 5.131446 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892263 40 H 6.938970 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749571 5.408162 42 H 5.648177 2.990831 5.848375 4.863906 2.123795 43 H 2.442502 6.799933 11.062959 6.058423 6.586843 44 H 7.925257 5.990229 6.566740 4.655623 3.121583 45 H 4.421346 8.664802 12.603429 6.928528 7.922094 46 H 4.892421 7.452323 10.082092 3.978310 6.234477 47 H 6.760324 10.823921 14.448653 8.405946 9.670311 48 H 7.097915 9.901280 12.328175 6.218932 8.363569 6 7 8 9 10 6 N 0.000000 7 N 5.204000 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589600 10.927246 13.014588 0.000000 10 C 3.206177 2.955331 4.401942 10.344235 0.000000 11 C 2.479798 4.452500 5.824846 10.010197 1.553488 12 C 3.578342 2.420361 3.594055 10.432435 1.543457 13 C 4.636143 3.281023 4.147217 11.760397 1.526419 14 C 2.980721 5.377092 6.881302 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526145 16 C 5.505337 4.074047 4.245548 12.877101 2.557947 17 C 5.434146 3.598443 4.517668 12.113633 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826865 4.960194 4.705577 14.159939 3.846170 20 C 6.768937 4.565540 4.953565 13.457533 3.829731 21 C 6.083405 2.197314 1.321093 12.484042 3.520772 22 C 2.309352 6.452596 7.902836 7.752256 4.739258 23 C 7.345173 5.140463 5.021256 14.397387 4.310279 24 C 2.448507 6.838675 8.751084 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077593 4.057656 26 C 3.734551 7.966569 9.785677 4.820137 6.773431 27 C 2.820569 6.749382 8.844459 4.820504 5.594690 28 C 4.865309 8.866019 10.773645 3.501919 7.877855 29 C 4.202024 7.785944 9.923249 3.501742 6.886275 30 C 5.056062 8.788642 10.840591 2.586256 7.930873 31 C 6.448528 9.942082 12.019637 1.159566 9.250659 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018085 2.715260 4.196049 9.464983 2.150613 34 H 3.977916 3.295398 3.911181 11.034225 2.194112 35 H 2.727932 5.317469 7.084605 9.207683 2.809728 36 H 4.013362 5.452002 6.765719 10.959807 2.750795 37 H 3.219162 6.383883 7.831071 10.051013 3.485419 38 H 3.790169 2.022801 4.123735 9.716919 1.926986 39 H 5.191710 3.547281 4.890955 11.394983 2.708223 40 H 7.568750 5.763570 5.187659 15.010981 4.704393 41 H 7.498579 5.172761 5.592549 13.845916 4.699423 42 H 6.386905 3.221634 2.148621 13.041211 3.915791 43 H 3.348711 7.281884 8.626989 7.722458 5.747013 44 H 7.239646 2.096558 2.144267 12.325462 4.891235 45 H 4.094915 8.304051 9.957283 5.620078 7.044838 46 H 2.438958 6.065907 8.218774 5.636973 4.839039 47 H 5.828519 9.780653 11.619460 3.483779 8.844231 48 H 4.828578 7.985641 10.188078 3.483552 7.229968 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392205 3.573107 4.871413 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432154 5.994423 5.376884 22 C 3.901946 4.473705 6.137183 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544363 6.993953 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148108 6.641943 8.275851 6.581934 4.716047 27 C 5.193731 5.855699 7.017939 5.293080 4.109123 28 C 7.334760 7.787349 9.377854 7.640406 5.960100 29 C 6.552104 7.126218 8.283880 6.557445 5.490831 30 C 7.512356 8.003351 9.385767 7.633689 6.287964 31 C 8.884058 9.332876 10.683601 8.931559 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944661 2.859095 3.758302 6.230452 5.516814 43 H 4.933402 5.329789 7.130543 5.814567 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334653 6.773606 8.533630 6.910594 4.843364 46 H 4.539867 5.300209 6.186424 4.506455 3.702115 47 H 8.272124 8.666237 10.353251 8.623466 6.853536 48 H 7.012095 7.590804 8.540826 6.864730 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182206 6.836692 4.138304 4.804056 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715271 1.466499 9.231353 9.083564 25 C 4.525766 4.135542 7.347484 5.119590 4.766156 26 C 9.090109 9.062557 2.502867 10.451031 10.430058 27 C 8.091968 7.500398 2.474437 9.379312 8.864619 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407834 8.663101 3.750576 10.676624 10.014316 30 C 10.429526 9.877749 4.258802 11.740445 11.245527 31 C 11.772406 11.092388 5.685471 13.067275 12.447992 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948165 4.200758 4.651269 4.234474 5.202710 35 H 4.557750 3.782406 4.045058 5.572971 4.940524 36 H 3.381215 2.936676 5.318398 4.156162 3.786677 37 H 4.560061 4.568749 4.300786 5.513565 5.517195 38 H 3.949286 2.842456 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353324 4.695456 7.065948 4.017547 5.210538 43 H 7.544096 8.250254 2.210294 8.889742 9.512439 44 H 5.393296 4.648493 8.085404 5.858484 5.160687 45 H 9.206263 9.448590 2.733140 10.574179 10.794236 46 H 7.338461 6.552875 2.660271 8.577169 7.901419 47 H 11.206781 11.074439 4.640910 12.568386 12.452185 48 H 9.750463 8.750897 4.615153 10.960825 10.063848 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761447 8.801053 0.000000 24 C 7.896498 2.531827 9.738158 0.000000 25 C 2.087155 7.657225 5.202268 8.122700 0.000000 26 C 8.912066 3.017857 11.033335 1.399102 9.211228 27 C 8.141722 3.764940 9.692258 1.398724 8.032197 28 C 9.995431 4.397587 12.129769 2.417553 10.092161 29 C 9.312730 4.943826 10.918449 2.418304 9.024329 30 C 10.181268 5.202190 12.082160 2.792497 10.010651 31 C 11.436554 6.605410 13.347082 4.219185 11.123991 32 H 4.767348 4.221306 4.829481 5.677520 5.908321 33 H 3.238306 3.781005 6.088313 4.662169 3.880042 34 H 2.642330 4.406379 5.187466 5.937623 4.126722 35 H 6.316114 4.846485 5.701579 4.826162 6.494175 36 H 5.972460 5.788609 4.296659 6.344203 6.424804 37 H 6.863820 4.692734 5.909573 5.329493 7.510081 38 H 3.744417 5.590452 5.040291 5.599651 3.221454 39 H 4.668046 7.182965 3.362981 7.318970 4.213249 40 H 4.590020 8.502954 2.156413 9.959691 5.817716 41 H 5.635131 9.354002 2.137026 9.740806 5.273951 42 H 1.077114 6.822414 4.895927 8.238579 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441071 44 H 3.128030 8.504434 5.727310 8.732706 1.077061 45 H 9.000477 2.719288 11.276698 2.156617 9.517860 46 H 7.565511 4.027278 8.792226 2.139469 7.354044 47 H 10.826344 5.055453 13.115520 3.397027 10.980795 48 H 9.686593 5.882196 11.069690 3.398080 9.185850 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702917 5.016287 6.812745 6.247493 7.052013 34 H 6.926239 6.456362 8.163936 7.768366 8.540106 35 H 6.178322 4.575645 7.103817 5.757343 6.927434 36 H 7.654044 6.268892 8.694923 7.498411 8.630634 37 H 6.517150 5.458872 7.590521 6.699507 7.673561 38 H 6.893266 5.305074 7.759372 6.383451 7.540652 39 H 8.694855 6.926516 9.576438 7.997196 9.270022 40 H 11.122626 10.213086 12.353226 11.537694 12.547844 41 H 11.112819 9.388815 12.037330 10.458792 11.743687 42 H 9.189180 8.637805 10.351418 9.863893 10.662902 43 H 2.908258 4.307750 4.241245 5.305485 5.281394 44 H 9.824039 8.502763 10.603645 9.387232 10.406461 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370284 3.318742 0.000000 34 H 9.910101 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970886 2.478178 4.894820 4.821649 1.768291 38 H 8.713519 4.021779 2.544967 3.482257 3.454438 39 H 10.416531 4.278550 4.487977 4.651809 3.448760 40 H 13.901112 4.516160 6.118425 4.701613 6.455990 41 H 12.881665 5.766110 6.551622 6.204153 5.486877 42 H 11.964163 4.685929 3.630312 2.540546 6.708154 43 H 6.614304 5.154664 4.596286 5.166269 5.904617 44 H 11.432552 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834509 5.858941 6.894097 6.664662 46 H 4.584586 5.546183 4.578687 5.999416 3.685750 47 H 2.667728 8.937562 7.673799 8.976772 8.131333 48 H 2.667347 8.015279 6.767089 8.330911 5.952958 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061801 4.609106 2.381027 0.000000 40 H 4.977628 6.181694 5.966464 4.938707 0.000000 41 H 4.436649 6.201672 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556938 5.337555 4.233914 43 H 6.830299 5.665755 6.565539 8.234424 9.341187 44 H 7.102129 8.264604 3.738331 4.569030 6.585340 45 H 7.989587 6.769705 7.381951 9.192486 11.158729 46 H 5.410907 4.803100 4.450002 5.924875 9.460791 47 H 9.690188 8.521529 8.767040 10.624916 13.251739 48 H 7.718315 7.075677 6.508998 7.981449 11.877584 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392881 7.468910 0.000000 44 H 5.468215 4.156292 9.291960 0.000000 45 H 11.550369 9.158318 2.244309 10.207779 0.000000 46 H 8.378513 8.120780 4.776521 7.797246 4.282076 47 H 13.082084 11.137506 4.688812 11.499862 2.448289 48 H 10.402315 10.322773 6.323703 9.440748 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011528572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613367120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2406 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000599 -0.000003322 -0.000001965 2 9 0.000000417 -0.000003338 -0.000000796 3 9 0.000000142 0.000000011 -0.000000506 4 8 -0.000000202 0.000001333 0.000000661 5 7 -0.000000458 -0.000001798 0.000003004 6 7 0.000000348 0.000000090 -0.000001306 7 7 -0.000000560 0.000000065 0.000003953 8 7 -0.000000719 -0.000002108 0.000005228 9 7 -0.000000378 0.000004822 0.000000355 10 6 0.000000027 -0.000000292 -0.000000042 11 6 0.000000420 -0.000000596 -0.000001844 12 6 -0.000000172 -0.000001895 0.000001280 13 6 0.000000049 -0.000000198 -0.000000130 14 6 0.000000610 0.000001016 -0.000003123 15 6 0.000000510 -0.000000993 -0.000001764 16 6 0.000000154 -0.000001751 -0.000000552 17 6 -0.000000152 0.000001405 0.000000129 18 6 0.000000281 -0.000000636 -0.000001504 19 6 0.000000312 -0.000001703 -0.000000665 20 6 -0.000000126 0.000001501 0.000000045 21 6 -0.000000905 -0.000002742 0.000003521 22 6 0.000000554 -0.000002442 -0.000001679 23 6 0.000000072 -0.000000050 -0.000000443 24 6 0.000000163 0.000000484 -0.000000959 25 6 -0.000001433 -0.000000817 0.000005140 26 6 0.000000209 -0.000000192 -0.000001024 27 6 -0.000000032 0.000002323 -0.000000604 28 6 0.000000121 0.000000934 -0.000000728 29 6 -0.000000147 0.000003436 -0.000000197 30 6 -0.000000110 0.000002747 -0.000000321 31 6 -0.000000369 0.000003868 0.000000131 32 1 0.000000630 -0.000001815 -0.000002382 33 1 -0.000000226 -0.000001619 0.000001651 34 1 0.000000032 -0.000003159 0.000000801 35 1 0.000000407 0.000002190 -0.000002565 36 1 0.000000603 0.000001337 -0.000003178 37 1 0.000000903 0.000000729 -0.000004414 38 1 -0.000000520 0.000001446 0.000001919 39 1 -0.000000280 0.000002606 0.000000473 40 1 0.000000404 -0.000002920 -0.000001020 41 1 -0.000000232 0.000002766 0.000000241 42 1 -0.000000360 -0.000004200 0.000003090 43 1 0.000000617 -0.000003404 -0.000001646 44 1 -0.000001341 0.000000398 0.000006242 45 1 0.000000402 -0.000001600 -0.000001336 46 1 -0.000000052 0.000002856 -0.000000534 47 1 0.000000130 0.000000370 -0.000000711 48 1 -0.000000345 0.000004855 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 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 0.000000183 RMS 0.000000039 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= 7.28D-12 DEPred=-1.02D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.83479690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 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0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.188998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599748 2 9 0 -3.557552 -0.955308 1.729926 3 9 0 -6.923242 -0.957193 -1.512706 4 8 0 -0.782803 0.323101 -1.210242 5 7 0 -2.190553 1.985938 0.815603 6 7 0 1.565211 -1.041312 0.233668 7 7 0 -1.982723 2.729269 -0.292243 8 7 0 -3.806395 3.454604 0.811076 9 7 0 8.667099 0.760886 -1.745555 10 6 0 -1.503991 -0.181536 -0.113307 11 6 0 -0.863007 -1.542943 0.272745 12 6 0 -1.380972 0.814011 1.059729 13 6 0 -2.968602 -0.394066 -0.487073 14 6 0 -0.774513 -2.470673 -0.935647 15 6 0 0.493458 -1.360920 0.887023 16 6 0 -3.929609 -0.773158 0.442977 17 6 0 -3.407209 -0.213263 -1.795954 18 6 0 2.658376 -0.932553 1.061918 19 6 0 -5.260544 -0.969103 0.133823 20 6 0 -4.733945 -0.399376 -2.159471 21 6 0 -3.286359 2.421589 1.449612 22 6 0 2.399051 -1.179719 2.382775 23 6 0 -5.637133 -0.774504 -1.182901 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976782 3.597028 -0.247066 26 6 0 5.120959 -0.528549 1.253772 27 6 0 4.037081 -0.265645 -0.881596 28 6 0 6.333036 -0.185173 0.687664 29 6 0 5.244459 0.078351 -1.459404 30 6 0 6.401144 0.120766 -0.675783 31 6 0 7.651171 0.474075 -1.265737 32 1 0 -1.516319 -1.984648 1.025798 33 1 0 -0.338653 1.115816 1.145265 34 1 0 -1.705263 0.377017 1.998952 35 1 0 -0.101527 -2.047644 -1.677058 36 1 0 -1.756193 -2.607062 -1.386133 37 1 0 -0.393822 -3.444340 -0.632713 38 1 0 -1.026851 1.259208 -1.300685 39 1 0 -2.679463 0.074662 -2.539641 40 1 0 -5.971752 -1.258837 0.891603 41 1 0 -5.066908 -0.258243 -3.176691 42 1 0 -3.653786 1.967932 2.354802 43 1 0 3.073765 -1.158456 3.221043 44 1 0 -3.098796 4.356367 -1.001107 45 1 0 5.085991 -0.768505 2.306840 46 1 0 3.137367 -0.300038 -1.477283 47 1 0 7.227817 -0.154554 1.292068 48 1 0 5.298355 0.314817 -2.512186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941213 3.369807 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075657 4.858873 7 N 5.852261 4.488358 6.283969 2.841158 1.350206 8 N 7.008604 4.511489 5.880362 4.799390 2.183562 9 N 9.328481 12.824444 15.686451 9.475171 11.222695 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344871 2.384911 3.809209 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977127 4.290743 16 C 5.210177 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310579 5.664836 19 C 6.520937 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583626 21 C 5.785898 3.399346 5.780867 4.212632 1.338862 22 C 1.710311 5.996473 10.105911 5.029158 5.791535 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066796 5.110366 6.666150 25 C 6.972019 4.996955 6.157704 4.057074 2.083995 26 C 4.692373 8.702033 12.365270 6.453765 7.744213 27 C 4.963143 8.060653 11.000237 4.866818 6.836193 28 C 6.063411 9.975126 13.459813 7.382111 8.796684 29 C 6.277319 9.418900 12.211804 6.037374 8.005870 30 C 6.748412 10.301504 13.394092 7.206641 8.917418 31 C 8.171193 11.689850 14.646605 8.435508 10.172376 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236822 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429554 3.339575 2.055346 35 H 4.386819 4.974419 6.910274 2.510475 5.181425 36 H 4.820698 3.960178 5.425540 3.092616 5.111943 37 H 3.909471 4.667604 7.042273 3.831247 5.900320 38 H 5.131435 4.526934 6.302763 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892258 40 H 6.938968 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648170 2.990829 5.848360 4.863902 2.123796 43 H 2.442501 6.799930 11.062957 6.058416 6.586834 44 H 7.925244 5.990233 6.566738 4.655620 3.121582 45 H 4.421344 8.664788 12.603420 6.928507 7.922047 46 H 4.892424 7.452349 10.082111 3.978360 6.234560 47 H 6.760322 10.823913 14.448649 8.405935 9.670285 48 H 7.097917 9.901304 12.328196 6.218972 8.363646 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927276 13.014627 0.000000 10 C 3.206183 2.955333 4.401938 10.344248 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578351 2.420361 3.594055 10.432458 1.543457 13 C 4.636147 3.281028 4.147210 11.760410 1.526419 14 C 2.980718 5.377094 6.881297 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074054 4.245545 12.877112 2.557947 17 C 5.434150 3.598444 4.517654 12.113645 2.540580 18 C 1.375804 6.064858 7.816862 6.845027 4.389815 19 C 6.826867 4.960202 4.705572 14.159949 3.846170 20 C 6.768941 4.565543 4.953550 13.457545 3.829731 21 C 6.083415 2.197314 1.321092 12.484077 3.520769 22 C 2.309352 6.452585 7.902832 7.752256 4.739255 23 C 7.345176 5.140468 5.021245 14.397398 4.310279 24 C 2.448508 6.838683 8.751098 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077630 4.057654 26 C 3.734553 7.966545 9.785659 4.820137 6.773425 27 C 2.820570 6.749437 8.844518 4.820504 5.594714 28 C 4.865310 8.866005 10.773637 3.501919 7.877853 29 C 4.202024 7.786000 9.923312 3.501742 6.886298 30 C 5.056063 8.788664 10.840621 2.586256 7.930884 31 C 6.448529 9.942108 12.019672 1.159566 9.250671 32 H 3.318611 4.916887 5.905592 10.905061 2.132821 33 H 3.018097 2.715258 4.196051 9.465008 2.150614 34 H 3.977925 3.295398 3.911182 11.034246 2.194112 35 H 2.727928 5.317472 7.084602 9.207678 2.809729 36 H 4.013359 5.452004 6.765711 10.959802 2.750794 37 H 3.219157 6.383885 7.831067 10.051002 3.485419 38 H 3.790174 2.022802 4.123731 9.716939 1.926986 39 H 5.191715 3.547279 4.890940 11.394997 2.708223 40 H 7.568752 5.763579 5.187657 15.010991 4.704393 41 H 7.498583 5.172762 5.592532 13.845928 4.699424 42 H 6.386915 3.221634 2.148621 13.041245 3.915787 43 H 3.348711 7.281871 8.626984 7.722458 5.747009 44 H 7.239653 2.096558 2.144267 12.325501 4.891233 45 H 4.094918 8.303997 9.957232 5.620078 7.044821 46 H 2.438957 6.066000 8.218865 5.636973 4.839078 47 H 5.828521 9.780620 11.619432 3.483780 8.844223 48 H 4.828578 7.985727 10.188170 3.483552 7.230000 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483990 17 C 3.538436 3.649089 1.392205 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432147 5.994419 5.376885 22 C 3.901946 4.473700 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544373 6.993957 5.289875 3.574060 25 C 5.581895 3.464030 3.998312 6.491620 6.157108 26 C 6.148110 6.641929 8.275846 6.581945 4.716048 27 C 5.193732 5.855741 7.017958 5.293062 4.109124 28 C 7.334762 7.787344 9.377853 7.640413 5.960101 29 C 6.552105 7.126259 8.283899 6.557429 5.490832 30 C 7.512358 8.003369 9.385777 7.633685 6.287966 31 C 8.884060 9.332897 10.683613 8.931554 7.696392 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161256 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736640 39 H 3.718290 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640805 6.466018 41 H 5.587652 5.716914 3.413998 5.323700 6.974764 42 H 4.944658 2.859096 3.758292 6.230447 5.516816 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011184 45 H 6.334656 6.773570 8.533617 6.910615 4.843366 46 H 4.539868 5.300276 6.186455 4.506421 3.702117 47 H 8.272126 8.666219 10.353244 8.623480 6.853537 48 H 7.012097 7.590862 8.540854 6.864704 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410791 4.182194 6.836699 4.138297 4.804043 22 C 6.631746 7.218619 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083568 25 C 4.525767 4.135533 7.347486 5.119589 4.766147 26 C 9.090105 9.062553 2.502867 10.451027 10.430055 27 C 8.091985 7.500416 2.474437 9.379326 8.864635 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407851 8.663121 3.750576 10.676639 10.014333 30 C 10.429534 9.877759 4.258803 11.740453 11.245536 31 C 11.772416 11.092399 5.685472 13.067284 12.448003 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651274 4.234473 5.202708 35 H 4.557749 3.782409 4.045056 5.572970 4.940527 36 H 3.381211 2.936679 5.318397 4.156158 3.786679 37 H 4.560056 4.568751 4.300786 5.513561 5.517197 38 H 3.949288 2.842457 4.895570 4.994731 4.151019 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353315 4.695443 7.065957 4.017536 5.210522 43 H 7.544094 8.250252 2.210294 8.889740 9.512437 44 H 5.393298 4.648485 8.085405 5.858485 5.160680 45 H 9.206251 9.448579 2.733140 10.574168 10.794226 46 H 7.338488 6.552904 2.660272 8.577192 7.901443 47 H 11.206774 11.074434 4.640910 12.568380 12.452181 48 H 9.750488 8.750925 4.615154 10.960847 10.063873 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761437 8.801051 0.000000 24 C 7.896513 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202264 8.122711 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211206 27 C 8.141777 3.764941 9.692272 1.398724 8.032257 28 C 9.995425 4.397585 12.129768 2.417553 10.092150 29 C 9.312787 4.943827 10.918465 2.418304 9.024393 30 C 10.181296 5.202190 12.082168 2.792497 10.010679 31 C 11.436586 6.605410 13.347091 4.219186 11.124025 32 H 4.767346 4.221306 4.829483 5.677520 5.908320 33 H 3.238308 3.780997 6.088313 4.662181 3.880042 34 H 2.642331 4.406376 5.187464 5.937633 4.126721 35 H 6.316111 4.846486 5.701580 4.826159 6.494173 36 H 5.972453 5.788612 4.296658 6.344201 6.424799 37 H 6.863816 4.692741 5.909572 5.329490 7.510078 38 H 3.744414 5.590443 5.040294 5.599656 3.221451 39 H 4.668033 7.182963 3.362981 7.318975 4.213236 40 H 4.590017 8.502953 2.156412 9.959695 5.817718 41 H 5.635116 9.354001 2.137026 9.740810 5.273940 42 H 1.077115 6.822414 4.895913 8.238595 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441062 44 H 3.128030 8.504424 5.727307 8.732716 1.077061 45 H 9.000432 2.719284 11.276689 2.156618 9.517806 46 H 7.565595 4.027281 8.792249 2.139469 7.354140 47 H 10.826321 5.055450 13.115515 3.397027 10.980763 48 H 9.686674 5.882197 11.069712 3.398080 9.185944 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016338 6.812738 6.247542 7.052035 34 H 6.926229 6.456399 8.163932 7.768402 8.540123 35 H 6.178331 4.575626 7.103824 5.757326 6.927430 36 H 7.654053 6.268876 8.694930 7.498396 8.630630 37 H 6.517168 5.458841 7.590533 6.699477 7.673552 38 H 6.893250 5.305113 7.759363 6.383490 7.540667 39 H 8.694851 6.926535 9.576438 7.997217 9.270033 40 H 11.122622 10.213100 12.353225 11.537708 12.547851 41 H 11.112817 9.388830 12.037330 10.458808 11.743696 42 H 9.189169 8.637857 10.351416 9.863947 10.662930 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824014 8.502824 10.603631 9.387298 10.406488 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370308 3.318742 0.000000 34 H 9.910120 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970876 2.478176 4.894821 4.821650 1.768291 38 H 8.713537 4.021779 2.544965 3.482256 3.454439 39 H 10.416543 4.278553 4.487976 4.651807 3.448766 40 H 13.901121 4.516159 6.118425 4.701613 6.455988 41 H 12.881676 5.766114 6.551621 6.204151 5.486881 42 H 11.964195 4.685926 3.630315 2.540547 6.708150 43 H 6.614303 5.154664 4.596276 5.166265 5.904619 44 H 11.432586 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834513 5.858898 6.894066 6.664681 46 H 4.584586 5.546181 4.578768 5.999473 3.685712 47 H 2.667728 8.937564 7.673777 8.976757 8.131345 48 H 2.667347 8.015277 6.767157 8.330961 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061805 4.609111 2.381027 0.000000 40 H 4.977623 6.181688 5.966467 4.938707 0.000000 41 H 4.436652 6.201675 4.705754 2.493301 4.286134 42 H 6.206933 6.988941 4.556935 5.337541 4.233906 43 H 6.830301 5.665762 6.565529 8.234421 9.341185 44 H 7.102124 8.264601 3.738328 4.569018 6.585344 45 H 7.989607 6.769743 7.381916 9.192474 11.158719 46 H 5.410878 4.803044 4.450073 5.924907 9.460813 47 H 9.690200 8.521553 8.767020 10.624911 13.251733 48 H 7.718291 7.075632 6.509059 7.981480 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392879 7.468909 0.000000 44 H 5.468204 4.156292 9.291949 0.000000 45 H 11.550361 9.158279 2.244300 10.207721 0.000000 46 H 8.378536 8.120857 4.776525 7.797345 4.282076 47 H 13.082080 11.137487 4.688807 11.499826 2.448288 48 H 10.402339 10.322848 6.323706 9.440849 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008266198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610104689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2647 3. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003193 -0.000002032 2 9 0.000000399 -0.000003347 -0.000000803 3 9 0.000000114 0.000000014 -0.000000534 4 8 -0.000000249 0.000001408 0.000000596 5 7 -0.000000526 -0.000001752 0.000002995 6 7 0.000000279 0.000000183 -0.000001418 7 7 -0.000001083 -0.000000374 0.000003817 8 7 -0.000001054 -0.000002303 0.000004843 9 7 -0.000000416 0.000004823 0.000000379 10 6 0.000000038 -0.000000296 0.000000069 11 6 0.000000456 -0.000000644 -0.000001844 12 6 -0.000000134 -0.000001790 0.000001390 13 6 0.000000085 -0.000000206 -0.000000115 14 6 0.000000593 0.000001016 -0.000003058 15 6 0.000000427 -0.000001081 -0.000001737 16 6 0.000000253 -0.000001722 -0.000000533 17 6 -0.000000147 0.000001405 0.000000110 18 6 0.000000356 -0.000000662 -0.000001267 19 6 0.000000189 -0.000001701 -0.000000743 20 6 -0.000000101 0.000001500 0.000000027 21 6 -0.000000451 -0.000002883 0.000003768 22 6 0.000000536 -0.000002529 -0.000001667 23 6 0.000000119 -0.000000060 -0.000000359 24 6 0.000000167 0.000000497 -0.000000995 25 6 -0.000000889 -0.000000237 0.000005358 26 6 0.000000251 -0.000000202 -0.000001050 27 6 -0.000000042 0.000002335 -0.000000541 28 6 0.000000056 0.000000881 -0.000000638 29 6 -0.000000222 0.000003461 -0.000000263 30 6 -0.000000119 0.000002737 -0.000000233 31 6 -0.000000202 0.000003904 0.000000033 32 1 0.000000630 -0.000001808 -0.000002364 33 1 -0.000000255 -0.000001630 0.000001644 34 1 0.000000036 -0.000003171 0.000000795 35 1 0.000000422 0.000002211 -0.000002610 36 1 0.000000591 0.000001329 -0.000003193 37 1 0.000000914 0.000000720 -0.000004429 38 1 -0.000000506 0.000001430 0.000001889 39 1 -0.000000264 0.000002605 0.000000470 40 1 0.000000433 -0.000002914 -0.000001004 41 1 -0.000000236 0.000002761 0.000000249 42 1 -0.000000404 -0.000004218 0.000003084 43 1 0.000000574 -0.000003416 -0.000001716 44 1 -0.000001387 0.000000435 0.000006198 45 1 0.000000398 -0.000001619 -0.000001353 46 1 -0.000000087 0.000002874 -0.000000561 47 1 0.000000130 0.000000351 -0.000000728 48 1 -0.000000342 0.000004880 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 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 0.000000168 RMS 0.000000030 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= 2.96D-11 DEPred=-1.19D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.93356862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 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D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.508152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564383 2.599752 2 9 0 -3.557552 -0.955294 1.729931 3 9 0 -6.923243 -0.957193 -1.512701 4 8 0 -0.782802 0.323088 -1.210248 5 7 0 -2.190546 1.985939 0.815590 6 7 0 1.565208 -1.041313 0.233672 7 7 0 -1.982720 2.729262 -0.292261 8 7 0 -3.806380 3.454614 0.811064 9 7 0 8.667088 0.760911 -1.745552 10 6 0 -1.503990 -0.181541 -0.113309 11 6 0 -0.863009 -1.542947 0.272750 12 6 0 -1.380967 0.814012 1.059721 13 6 0 -2.968602 -0.394070 -0.487073 14 6 0 -0.774516 -2.470683 -0.935638 15 6 0 0.493456 -1.360924 0.887027 16 6 0 -3.929610 -0.773152 0.442981 17 6 0 -3.407208 -0.213275 -1.795955 18 6 0 2.658374 -0.932558 1.061922 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733945 -0.399388 -2.159470 21 6 0 -3.286345 2.421601 1.449604 22 6 0 2.399051 -1.179728 2.382778 23 6 0 -5.637134 -0.774506 -1.182897 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976772 3.597029 -0.247083 26 6 0 5.120963 -0.528585 1.253767 27 6 0 4.037068 -0.265603 -0.881583 28 6 0 6.333039 -0.185203 0.687658 29 6 0 5.244445 0.078400 -1.459392 30 6 0 6.401136 0.120779 -0.675780 31 6 0 7.651162 0.474095 -1.265735 32 1 0 -1.516322 -1.984647 1.025805 33 1 0 -0.338647 1.115815 1.145254 34 1 0 -1.705258 0.377023 1.998947 35 1 0 -0.101530 -2.047658 -1.677051 36 1 0 -1.756196 -2.607074 -1.386123 37 1 0 -0.393826 -3.444349 -0.632699 38 1 0 -1.026850 1.259195 -1.300697 39 1 0 -2.679462 0.074641 -2.539645 40 1 0 -5.971754 -1.258822 0.891611 41 1 0 -5.066908 -0.258262 -3.176691 42 1 0 -3.653770 1.967950 2.354798 43 1 0 3.073765 -1.158465 3.221045 44 1 0 -3.098786 4.356364 -1.001128 45 1 0 5.086002 -0.768578 2.306826 46 1 0 3.137348 -0.299968 -1.477263 47 1 0 7.227825 -0.154613 1.292055 48 1 0 5.298333 0.314899 -2.512167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941222 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858866 7 N 5.852272 4.488353 6.283964 2.841157 1.350206 8 N 7.008612 4.511487 5.880371 4.799393 2.183562 9 N 9.328481 12.824436 15.686444 9.475160 11.222672 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543388 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741941 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785904 3.399346 5.780876 4.212635 1.338861 22 C 1.710311 5.996474 10.105912 5.029163 5.791540 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066794 5.110362 6.666140 25 C 6.972029 4.996952 6.157707 4.057077 2.083995 26 C 4.692373 8.702036 12.365272 6.453771 7.744223 27 C 4.963141 8.060641 11.000229 4.866799 6.836155 28 C 6.063411 9.975126 13.459813 7.382113 8.796688 29 C 6.277318 9.418887 12.211794 6.037354 8.005831 30 C 6.748412 10.301497 13.394087 7.206633 8.917399 31 C 8.171193 11.689843 14.646599 8.435499 10.172355 32 H 2.788438 2.392066 6.060896 3.296002 4.032905 33 H 3.236834 3.872039 7.397229 2.524694 2.072516 34 H 3.184702 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974422 6.910275 2.510473 5.181424 36 H 4.820694 3.960183 5.425542 3.092617 5.111943 37 H 3.909464 4.667609 7.042275 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938969 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749571 5.408161 42 H 5.648175 2.990831 5.848373 4.863905 2.123795 43 H 2.442502 6.799931 11.062958 6.058422 6.586840 44 H 7.925254 5.990230 6.566739 4.655623 3.121583 45 H 4.421345 8.664796 12.603426 6.928521 7.922077 46 H 4.892422 7.452330 10.082098 3.978326 6.234501 47 H 6.760323 10.823917 14.448651 8.405942 9.670300 48 H 7.097915 9.901287 12.328182 6.218944 8.363591 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589601 10.927253 13.014596 0.000000 10 C 3.206179 2.955331 4.401941 10.344238 0.000000 11 C 2.479799 4.452501 5.824846 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432440 1.543457 13 C 4.636144 3.281024 4.147215 11.760401 1.526419 14 C 2.980721 5.377092 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074048 4.245547 12.877104 2.557947 17 C 5.434147 3.598442 4.517665 12.113637 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826865 4.960195 4.705576 14.159942 3.846170 20 C 6.768938 4.565540 4.953562 13.457537 3.829731 21 C 6.083406 2.197314 1.321092 12.484049 3.520772 22 C 2.309352 6.452593 7.902834 7.752256 4.739257 23 C 7.345174 5.140463 5.021254 14.397390 4.310279 24 C 2.448507 6.838676 8.751086 5.378752 5.505904 25 C 6.509602 1.320303 1.352112 12.077601 4.057656 26 C 3.734551 7.966560 9.785669 4.820137 6.773429 27 C 2.820569 6.749398 8.844475 4.820504 5.594697 28 C 4.865309 8.866013 10.773639 3.501919 7.877854 29 C 4.202024 7.785960 9.923266 3.501742 6.886282 30 C 5.056062 8.788647 10.840597 2.586256 7.930876 31 C 6.448528 9.942088 12.019644 1.159566 9.250662 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018087 2.715260 4.196049 9.464987 2.150613 34 H 3.977917 3.295398 3.911182 11.034229 2.194112 35 H 2.727931 5.317470 7.084605 9.207683 2.809729 36 H 4.013361 5.452002 6.765718 10.959807 2.750794 37 H 3.219161 6.383883 7.831071 10.051011 3.485419 38 H 3.790170 2.022801 4.123734 9.716924 1.926986 39 H 5.191711 3.547280 4.890951 11.394988 2.708223 40 H 7.568751 5.763572 5.187659 15.010984 4.704393 41 H 7.498581 5.172760 5.592545 13.845921 4.699424 42 H 6.386906 3.221634 2.148621 13.041217 3.915791 43 H 3.348711 7.281881 8.626987 7.722458 5.747011 44 H 7.239647 2.096558 2.144267 12.325471 4.891235 45 H 4.094916 8.304033 9.957264 5.620078 7.044832 46 H 2.438958 6.065935 8.218801 5.636973 4.839051 47 H 5.828519 9.780641 11.619447 3.483780 8.844228 48 H 4.828578 7.985666 10.188104 3.483552 7.229977 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432153 5.994423 5.376884 22 C 3.901946 4.473703 6.137182 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993954 5.289877 3.574059 25 C 5.581896 3.464031 3.998316 6.491622 6.157108 26 C 6.148108 6.641936 8.275849 6.581938 4.716048 27 C 5.193731 5.855710 7.017945 5.293075 4.109124 28 C 7.334761 7.787345 9.377853 7.640409 5.960100 29 C 6.552104 7.126229 8.283886 6.557441 5.490831 30 C 7.512356 8.003354 9.385770 7.633688 6.287965 31 C 8.884058 9.332880 10.683605 8.931558 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758300 6.230452 5.516814 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334654 6.773593 8.533626 6.910601 4.843365 46 H 4.539868 5.300228 6.186433 4.506445 3.702116 47 H 8.272124 8.666229 10.353248 8.623471 6.853536 48 H 7.012096 7.590820 8.540834 6.864722 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182204 6.836692 4.138302 4.804054 22 C 6.631747 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525767 4.135540 7.347484 5.119590 4.766154 26 C 9.090107 9.062556 2.502867 10.451029 10.430057 27 C 8.091973 7.500404 2.474437 9.379316 8.864624 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407839 8.663108 3.750576 10.676629 10.014322 30 C 10.429528 9.877753 4.258802 11.740447 11.245530 31 C 11.772409 11.092392 5.685471 13.067278 12.447996 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948165 4.200758 4.651269 4.234474 5.202710 35 H 4.557751 3.782407 4.045058 5.572972 4.940525 36 H 3.381215 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300786 5.513565 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353322 4.695454 7.065949 4.017545 5.210535 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393296 4.648492 8.085404 5.858484 5.160685 45 H 9.206258 9.448586 2.733140 10.574174 10.794233 46 H 7.338469 6.552884 2.660271 8.577176 7.901427 47 H 11.206778 11.074438 4.640910 12.568383 12.452184 48 H 9.750471 8.750907 4.615154 10.960832 10.063856 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761445 8.801052 0.000000 24 C 7.896500 2.531827 9.738159 0.000000 25 C 2.087154 7.657222 5.202267 8.122702 0.000000 26 C 8.912058 3.017856 11.033334 1.399102 9.211219 27 C 8.141737 3.764940 9.692263 1.398724 8.032214 28 C 9.995425 4.397586 12.129768 2.417553 10.092155 29 C 9.312745 4.943826 10.918454 2.418304 9.024347 30 C 10.181274 5.202190 12.082163 2.792497 10.010657 31 C 11.436560 6.605410 13.347085 4.219186 11.123999 32 H 4.767348 4.221306 4.829482 5.677520 5.908321 33 H 3.238306 3.781002 6.088313 4.662171 3.880042 34 H 2.642330 4.406377 5.187465 5.937624 4.126722 35 H 6.316114 4.846485 5.701580 4.826162 6.494175 36 H 5.972459 5.788610 4.296660 6.344203 6.424804 37 H 6.863820 4.692736 5.909574 5.329493 7.510081 38 H 3.744417 5.590450 5.040291 5.599653 3.221453 39 H 4.668043 7.182965 3.362981 7.318972 4.213246 40 H 4.590020 8.502953 2.156413 9.959692 5.817716 41 H 5.635128 9.354001 2.137026 9.740807 5.273949 42 H 1.077115 6.822412 4.895925 8.238581 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504431 5.727309 8.732708 1.077061 45 H 9.000459 2.719286 11.276695 2.156617 9.517841 46 H 7.565535 4.027279 8.792234 2.139469 7.354073 47 H 10.826333 5.055452 13.115518 3.397027 10.980782 48 H 9.686615 5.882196 11.069697 3.398080 9.185877 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702909 5.016301 6.812741 6.247506 7.052017 34 H 6.926234 6.456372 8.163932 7.768375 8.540109 35 H 6.178326 4.575640 7.103820 5.757338 6.927434 36 H 7.654048 6.268888 8.694926 7.498407 8.630634 37 H 6.517157 5.458864 7.590526 6.699498 7.673559 38 H 6.893261 5.305086 7.759368 6.383463 7.540656 39 H 8.694854 6.926522 9.576438 7.997203 9.270026 40 H 11.122624 10.213090 12.353225 11.537698 12.547845 41 H 11.112819 9.388821 12.037330 10.458798 11.743691 42 H 9.189173 8.637819 10.351414 9.863907 10.662907 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824029 8.502781 10.603638 9.387251 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370288 3.318743 0.000000 34 H 9.910104 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821650 1.768291 38 H 8.713524 4.021779 2.544967 3.482257 3.454438 39 H 10.416535 4.278551 4.487977 4.651809 3.448761 40 H 13.901114 4.516160 6.118425 4.701613 6.455990 41 H 12.881669 5.766111 6.551622 6.204152 5.486879 42 H 11.964169 4.685929 3.630312 2.540546 6.708153 43 H 6.614303 5.154664 4.596283 5.166267 5.904618 44 H 11.432559 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834510 5.858925 6.894085 6.664669 46 H 4.584586 5.546183 4.578710 5.999432 3.685739 47 H 2.667728 8.937563 7.673789 8.976765 8.131338 48 H 2.667347 8.015278 6.767107 8.330924 5.952950 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609107 2.381027 0.000000 40 H 4.977628 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201673 4.705752 2.493301 4.286134 42 H 6.206941 6.988945 4.556938 5.337552 4.233913 43 H 6.830299 5.665757 6.565537 8.234423 9.341186 44 H 7.102128 8.264604 3.738330 4.569028 6.585341 45 H 7.989594 6.769718 7.381940 9.192482 11.158725 46 H 5.410898 4.803084 4.450024 5.924886 9.460798 47 H 9.690193 8.521538 8.767033 10.624915 13.251736 48 H 7.718308 7.075664 6.509016 7.981459 11.877591 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468212 4.156292 9.291957 0.000000 45 H 11.550366 9.158302 2.244306 10.207759 0.000000 46 H 8.378521 8.120802 4.776522 7.797275 4.282076 47 H 13.082083 11.137496 4.688810 11.499848 2.448289 48 H 10.402323 10.322794 6.323704 9.440778 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010743654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612582193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2258 1723. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000582 -0.000003294 -0.000001937 2 9 0.000000399 -0.000003331 -0.000000867 3 9 0.000000084 0.000000005 -0.000000530 4 8 -0.000000202 0.000001348 0.000000672 5 7 -0.000000605 -0.000001746 0.000003071 6 7 0.000000298 0.000000083 -0.000001269 7 7 -0.000000535 0.000000012 0.000003979 8 7 -0.000000751 -0.000002150 0.000005303 9 7 -0.000000487 0.000004788 0.000000410 10 6 -0.000000030 -0.000000303 -0.000000021 11 6 0.000000415 -0.000000618 -0.000001836 12 6 -0.000000152 -0.000001872 0.000001286 13 6 -0.000000026 -0.000000227 -0.000000113 14 6 0.000000605 0.000001025 -0.000003110 15 6 0.000000572 -0.000000991 -0.000001830 16 6 0.000000254 -0.000001726 -0.000000584 17 6 -0.000000084 0.000001404 0.000000219 18 6 0.000000243 -0.000000620 -0.000001585 19 6 0.000000347 -0.000001707 -0.000000628 20 6 -0.000000098 0.000001519 -0.000000006 21 6 -0.000000798 -0.000002819 0.000003503 22 6 0.000000555 -0.000002469 -0.000001628 23 6 0.000000062 -0.000000063 -0.000000397 24 6 0.000000195 0.000000502 -0.000000987 25 6 -0.000001395 -0.000000775 0.000005074 26 6 0.000000149 -0.000000197 -0.000001012 27 6 -0.000000032 0.000002305 -0.000000554 28 6 0.000000100 0.000000903 -0.000000560 29 6 -0.000000302 0.000003414 -0.000000280 30 6 -0.000000251 0.000002713 -0.000000287 31 6 0.000000015 0.000003978 -0.000000052 32 1 0.000000644 -0.000001807 -0.000002390 33 1 -0.000000236 -0.000001621 0.000001654 34 1 0.000000040 -0.000003147 0.000000778 35 1 0.000000404 0.000002186 -0.000002567 36 1 0.000000611 0.000001336 -0.000003178 37 1 0.000000905 0.000000727 -0.000004420 38 1 -0.000000511 0.000001444 0.000001906 39 1 -0.000000290 0.000002608 0.000000469 40 1 0.000000399 -0.000002924 -0.000001020 41 1 -0.000000244 0.000002770 0.000000226 42 1 -0.000000351 -0.000004183 0.000003039 43 1 0.000000622 -0.000003411 -0.000001635 44 1 -0.000001349 0.000000432 0.000006215 45 1 0.000000410 -0.000001581 -0.000001342 46 1 -0.000000036 0.000002845 -0.000000535 47 1 0.000000171 0.000000390 -0.000000704 48 1 -0.000000316 0.000004847 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 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 0.000000236 RMS 0.000000052 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -6.09D-11 DEPred=-6.51D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.86608577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 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0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.701715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564364 2.599739 2 9 0 -3.557550 -0.955330 1.729920 3 9 0 -6.923242 -0.957192 -1.512711 4 8 0 -0.782807 0.323119 -1.210236 5 7 0 -2.190563 1.985935 0.815622 6 7 0 1.565215 -1.041310 0.233658 7 7 0 -1.982733 2.729278 -0.292216 8 7 0 -3.806414 3.454591 0.811101 9 7 0 8.667117 0.760849 -1.745555 10 6 0 -1.503994 -0.181530 -0.113306 11 6 0 -0.863004 -1.542937 0.272735 12 6 0 -1.380979 0.814008 1.059738 13 6 0 -2.968604 -0.394061 -0.487073 14 6 0 -0.774509 -2.470657 -0.935666 15 6 0 0.493460 -1.360915 0.887013 16 6 0 -3.929609 -0.773168 0.442973 17 6 0 -3.407212 -0.213244 -1.795952 18 6 0 2.658378 -0.932548 1.061911 19 6 0 -5.260543 -0.969114 0.133817 20 6 0 -4.733948 -0.399358 -2.159470 21 6 0 -3.286375 2.421574 1.449630 22 6 0 2.399050 -1.179708 2.382768 23 6 0 -5.637134 -0.774502 -1.182904 24 6 0 3.955793 -0.572924 0.480529 25 6 0 -2.976798 3.597030 -0.247037 26 6 0 5.120950 -0.528484 1.253784 27 6 0 4.037103 -0.265718 -0.881616 28 6 0 6.333030 -0.185117 0.687678 29 6 0 5.244485 0.078268 -1.459424 30 6 0 6.401156 0.120747 -0.675786 31 6 0 7.651187 0.474046 -1.265739 32 1 0 -1.516315 -1.984651 1.025784 33 1 0 -0.338661 1.115816 1.145278 34 1 0 -1.705269 0.377005 1.998957 35 1 0 -0.101524 -2.047620 -1.677073 36 1 0 -1.756188 -2.607044 -1.386152 37 1 0 -0.393815 -3.444326 -0.632740 38 1 0 -1.026856 1.259227 -1.300671 39 1 0 -2.679468 0.074692 -2.539637 40 1 0 -5.971750 -1.258861 0.891594 41 1 0 -5.066912 -0.258214 -3.176689 42 1 0 -3.653803 1.967906 2.354814 43 1 0 3.073762 -1.158446 3.221037 44 1 0 -3.098812 4.356375 -1.001071 45 1 0 5.085968 -0.768378 2.306865 46 1 0 3.137400 -0.300159 -1.477317 47 1 0 7.227800 -0.154447 1.292096 48 1 0 5.298394 0.314677 -2.512218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724078 4.673600 0.000000 4 O 4.518630 4.240065 6.279780 0.000000 5 N 4.941199 3.369812 6.039982 2.975035 0.000000 6 N 2.557699 5.337500 8.666648 3.075663 4.858885 7 N 5.852247 4.488365 6.283972 2.841159 1.350206 8 N 7.008591 4.511493 5.880353 4.799387 2.183562 9 N 9.328482 12.824457 15.686465 9.475191 11.222731 10 C 3.786641 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543367 2.883949 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411436 2.822542 14 C 3.954068 4.140879 6.358497 2.807248 4.993338 15 C 1.743266 4.157604 7.805712 2.977126 4.290744 16 C 5.210171 1.351978 3.580559 3.719853 3.282651 17 C 6.197012 3.606254 3.605018 2.741943 3.624492 18 C 2.533469 6.251761 9.921528 4.310580 5.664841 19 C 6.520932 2.334078 2.340035 4.850409 4.315316 20 C 7.351548 4.101265 2.349997 4.127291 4.583623 21 C 5.785885 3.399350 5.780859 4.212630 1.338862 22 C 1.710311 5.996469 10.105910 5.029153 5.791528 23 C 7.462314 3.583561 1.340232 4.976948 4.846954 24 C 3.971400 7.626109 11.066801 5.110373 6.666164 25 C 6.972005 4.996960 6.157702 4.057073 2.083995 26 C 4.692371 8.702026 12.365268 6.453756 7.744192 27 C 4.963145 8.060673 11.000254 4.866852 6.836255 28 C 6.063409 9.975123 13.459813 7.382108 8.796674 29 C 6.277320 9.418920 12.211822 6.037408 8.005933 30 C 6.748413 10.301514 13.394102 7.206657 8.917446 31 C 8.171194 11.689862 14.646618 8.435527 10.172409 32 H 2.788440 2.392060 6.060899 3.296001 4.032906 33 H 3.236807 3.872041 7.397228 2.524694 2.072516 34 H 3.184683 2.297486 6.429552 3.339575 2.055346 35 H 4.386823 4.974416 6.910274 2.510475 5.181426 36 H 4.820702 3.960173 5.425539 3.092616 5.111942 37 H 3.909482 4.667599 7.042272 3.831247 5.900321 38 H 5.131423 4.526936 6.302765 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329452 3.892253 40 H 6.938963 2.573574 2.603272 5.817687 4.983156 41 H 8.298898 5.180632 2.589084 4.749573 5.408154 42 H 5.648159 2.990831 5.848349 4.863900 2.123796 43 H 2.442501 6.799926 11.062955 6.058411 6.586826 44 H 7.925229 5.990239 6.566737 4.655619 3.121582 45 H 4.421342 8.664769 12.603410 6.928484 7.921992 46 H 4.892428 7.452381 10.082137 3.978421 6.234660 47 H 6.760320 10.823903 14.448645 8.405924 9.670254 48 H 7.097919 9.901333 12.328222 6.219022 8.363737 6 7 8 9 10 6 N 0.000000 7 N 5.204019 0.000000 8 N 7.028582 2.251488 0.000000 9 N 7.589604 10.927315 13.014673 0.000000 10 C 3.206189 2.955334 4.401936 10.344265 0.000000 11 C 2.479799 4.452503 5.824842 10.010202 1.553488 12 C 3.578362 2.420360 3.594055 10.432485 1.543457 13 C 4.636151 3.281030 4.147204 11.760425 1.526419 14 C 2.980714 5.377095 6.881293 10.012135 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505343 4.074059 4.245543 12.877126 2.557947 17 C 5.434155 3.598443 4.517643 12.113663 2.540580 18 C 1.375804 6.064861 7.816868 6.845028 4.389817 19 C 6.826869 4.960206 4.705568 14.159962 3.846170 20 C 6.768945 4.565543 4.953537 13.457561 3.829731 21 C 6.083426 2.197314 1.321092 12.484117 3.520767 22 C 2.309352 6.452576 7.902826 7.752256 4.739251 23 C 7.345179 5.140471 5.021236 14.397412 4.310279 24 C 2.448509 6.838696 8.751115 5.378753 5.505915 25 C 6.509619 1.320303 1.352112 12.077675 4.057653 26 C 3.734555 7.966519 9.785636 4.820137 6.773417 27 C 2.820570 6.749505 8.844589 4.820504 5.594742 28 C 4.865313 8.865992 10.773627 3.501919 7.877851 29 C 4.202025 7.786071 9.923387 3.501742 6.886326 30 C 5.056065 8.788694 10.840656 2.586256 7.930898 31 C 6.448531 9.942144 12.019714 1.159566 9.250687 32 H 3.318611 4.916889 5.905590 10.905062 2.132821 33 H 3.018110 2.715257 4.196052 9.465039 2.150614 34 H 3.977934 3.295398 3.911182 11.034270 2.194112 35 H 2.727924 5.317473 7.084599 9.207674 2.809730 36 H 4.013356 5.452004 6.765705 10.959798 2.750793 37 H 3.219150 6.383885 7.831063 10.050988 3.485419 38 H 3.790180 2.022803 4.123729 9.716966 1.926986 39 H 5.191720 3.547275 4.890926 11.395016 2.708223 40 H 7.568754 5.763585 5.187657 15.011003 4.704393 41 H 7.498587 5.172760 5.592516 13.845945 4.699424 42 H 6.386926 3.221634 2.148621 13.041284 3.915784 43 H 3.348711 7.281860 8.626977 7.722458 5.747004 44 H 7.239662 2.096558 2.144267 12.325549 4.891232 45 H 4.094922 8.303936 9.957170 5.620078 7.044801 46 H 2.438957 6.066112 8.218976 5.636973 4.839126 47 H 5.828524 9.780584 11.619397 3.483780 8.844213 48 H 4.828578 7.985832 10.188279 3.483553 7.230040 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838850 4.483989 17 C 3.538438 3.649087 1.392205 3.573112 4.871416 18 C 3.659987 4.400780 5.861079 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850044 5.816302 20 C 4.712494 4.803953 2.431744 4.633048 6.126291 21 C 4.793240 2.523255 3.432142 5.994416 5.376887 22 C 3.901945 4.473694 6.137177 4.769699 2.429278 23 C 5.049920 5.066326 2.783876 5.155889 6.497124 24 C 4.919849 5.544385 6.993963 5.289872 3.574060 25 C 5.581894 3.464030 3.998311 6.491618 6.157108 26 C 6.148112 6.641913 8.275840 6.581957 4.716049 27 C 5.193734 5.855790 7.017982 5.293041 4.109126 28 C 7.334764 7.787337 9.377852 7.640422 5.960102 29 C 6.552107 7.126308 8.283924 6.557410 5.490834 30 C 7.512360 8.003391 9.385789 7.633680 6.287967 31 C 8.884063 9.332922 10.683627 8.931549 7.696394 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625514 34 H 2.715775 1.085481 2.893252 4.193746 3.015161 35 H 2.153209 4.161257 3.517173 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727179 38 H 3.217853 2.427993 2.676880 3.756187 3.736638 39 H 3.718293 3.897199 2.125170 3.560954 4.885731 40 H 5.153927 5.039865 3.415770 5.640802 6.466017 41 H 5.587654 5.716911 3.413998 5.323703 6.974766 42 H 4.944656 2.859096 3.758286 6.230444 5.516818 43 H 4.933402 5.329776 7.130537 5.814574 3.485201 44 H 6.436094 4.443675 4.779936 7.212144 7.011183 45 H 6.334659 6.773528 8.533601 6.910640 4.843368 46 H 4.539870 5.300356 6.186493 4.506382 3.702118 47 H 8.272129 8.666197 10.353237 8.623496 6.853538 48 H 7.012098 7.590931 8.540889 6.864674 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743601 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410789 4.182184 6.836705 4.138293 4.804032 22 C 6.631743 7.218617 1.368577 7.985706 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888034 7.715282 1.466499 9.231361 9.083574 25 C 4.525769 4.135526 7.347490 5.119591 4.766140 26 C 9.090099 9.062550 2.502867 10.451022 10.430052 27 C 8.092005 7.500439 2.474438 9.379344 8.864655 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407872 8.663145 3.750577 10.676659 10.014356 30 C 10.429545 9.877773 4.258803 11.740463 11.245549 31 C 11.772429 11.092415 5.685473 13.067297 12.448018 32 H 2.762490 3.830871 4.305379 3.980724 4.797099 33 H 4.117815 4.453453 3.631114 5.440121 5.704004 34 H 2.948165 4.200755 4.651279 4.234473 5.202706 35 H 4.557747 3.782412 4.045056 5.572968 4.940529 36 H 3.381207 2.936681 5.318397 4.156155 3.786681 37 H 4.560053 4.568754 4.300785 5.513558 5.517199 38 H 3.949291 2.842458 4.895571 4.994734 4.151021 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353311 4.695432 7.065964 4.017528 5.210510 43 H 7.544090 8.250249 2.210294 8.889737 9.512435 44 H 5.393301 4.648480 8.085409 5.858489 5.160674 45 H 9.206235 9.448566 2.733141 10.574154 10.794215 46 H 7.338520 6.552941 2.660273 8.577220 7.901475 47 H 11.206766 11.074429 4.640910 12.568373 12.452176 48 H 9.750518 8.750961 4.615154 10.960875 10.063904 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761429 8.801049 0.000000 24 C 7.896529 2.531826 9.738167 0.000000 25 C 2.087154 7.657208 5.202261 8.122726 0.000000 26 C 8.912031 3.017852 11.033328 1.399103 9.211180 27 C 8.141841 3.764943 9.692291 1.398723 8.032329 28 C 9.995417 4.397583 12.129769 2.417553 10.092137 29 C 9.312853 4.943828 10.918485 2.418305 9.024470 30 C 10.181328 5.202190 12.082179 2.792498 10.010713 31 C 11.436623 6.605410 13.347105 4.219187 11.124066 32 H 4.767345 4.221306 4.829484 5.677520 5.908320 33 H 3.238310 3.780989 6.088313 4.662196 3.880042 34 H 2.642331 4.406371 5.187463 5.937644 4.126722 35 H 6.316109 4.846489 5.701580 4.826157 6.494172 36 H 5.972448 5.788614 4.296657 6.344200 6.424796 37 H 6.863814 4.692748 5.909571 5.329485 7.510076 38 H 3.744413 5.590434 5.040296 5.599664 3.221450 39 H 4.668022 7.182962 3.362981 7.318982 4.213227 40 H 4.590015 8.502950 2.156412 9.959698 5.817722 41 H 5.635104 9.353999 2.137026 9.740816 5.273930 42 H 1.077115 6.822411 4.895902 8.238611 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441052 44 H 3.128030 8.504415 5.727306 8.732731 1.077061 45 H 9.000376 2.719279 11.276677 2.156618 9.517741 46 H 7.565694 4.027284 8.792277 2.139469 7.354256 47 H 10.826291 5.055447 13.115510 3.397027 10.980725 48 H 9.686770 5.882199 11.069741 3.398080 9.186059 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702880 5.016398 6.812730 6.247599 7.052061 34 H 6.926215 6.456442 8.163926 7.768444 8.540143 35 H 6.178344 4.575605 7.103834 5.757307 6.927426 36 H 7.654064 6.268859 8.694939 7.498380 8.630627 37 H 6.517188 5.458802 7.590546 6.699441 7.673541 38 H 6.893233 5.305162 7.759355 6.383540 7.540688 39 H 8.694848 6.926561 9.576439 7.997244 9.270048 40 H 11.122617 10.213116 12.353223 11.537726 12.547860 41 H 11.112815 9.388850 12.037332 10.458830 11.743709 42 H 9.189151 8.637916 10.351410 9.864008 10.662960 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823986 8.502900 10.603616 9.387379 10.406524 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370337 3.318742 0.000000 34 H 9.910143 2.561287 1.772633 0.000000 35 H 8.162875 3.051399 4.246084 4.686577 0.000000 36 H 9.899814 2.502468 4.719874 4.512883 1.770736 37 H 8.970863 2.478176 4.894822 4.821650 1.768291 38 H 8.713562 4.021779 2.544964 3.482255 3.454440 39 H 10.416561 4.278557 4.487974 4.651805 3.448771 40 H 13.901132 4.516158 6.118426 4.701614 6.455985 41 H 12.881692 5.766117 6.551619 6.204148 5.486884 42 H 11.964230 4.685924 3.630317 2.540548 6.708148 43 H 6.614303 5.154664 4.596268 5.166259 5.904622 44 H 11.432629 6.842591 4.767229 5.174699 7.102947 45 H 4.570280 6.834518 5.858846 6.894027 6.664706 46 H 4.584586 5.546178 4.578864 5.999540 3.685669 47 H 2.667729 8.937567 7.673751 8.976737 8.131362 48 H 2.667348 8.015275 6.767237 8.331020 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061811 4.609116 2.381026 0.000000 40 H 4.977619 6.181683 5.966470 4.938707 0.000000 41 H 4.436656 6.201678 4.705755 2.493301 4.286134 42 H 6.206927 6.988938 4.556933 5.337530 4.233901 43 H 6.830304 5.665769 6.565520 8.234419 9.341182 44 H 7.102122 8.264600 3.738327 4.569008 6.585349 45 H 7.989629 6.769786 7.381877 9.192462 11.158705 46 H 5.410845 4.802976 4.450160 5.924947 9.460839 47 H 9.690216 8.521579 8.766998 10.624907 13.251726 48 H 7.718265 7.075577 6.509133 7.981518 11.877630 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392877 7.468905 0.000000 44 H 5.468195 4.156292 9.291938 0.000000 45 H 11.550351 9.158228 2.244290 10.207652 0.000000 46 H 8.378566 8.120947 4.776530 7.797465 4.282076 47 H 13.082077 11.137460 4.688801 11.499785 2.448287 48 H 10.402370 10.322935 6.323709 9.440973 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900781 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4003128479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604966950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2790 2597. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003052 -0.000002092 2 9 0.000000410 -0.000003363 -0.000000730 3 9 0.000000132 0.000000019 -0.000000534 4 8 -0.000000272 0.000001458 0.000000573 5 7 -0.000000487 -0.000001731 0.000002795 6 7 0.000000283 0.000000263 -0.000001533 7 7 -0.000001231 -0.000000436 0.000003947 8 7 -0.000001114 -0.000002092 0.000004826 9 7 -0.000000401 0.000004828 0.000000379 10 6 0.000000058 -0.000000271 0.000000134 11 6 0.000000494 -0.000000666 -0.000001895 12 6 -0.000000119 -0.000001743 0.000001449 13 6 0.000000161 -0.000000191 -0.000000145 14 6 0.000000586 0.000001017 -0.000003045 15 6 0.000000301 -0.000001217 -0.000001647 16 6 0.000000250 -0.000001703 -0.000000541 17 6 -0.000000205 0.000001399 0.000000056 18 6 0.000000455 -0.000000633 -0.000001046 19 6 0.000000067 -0.000001705 -0.000000827 20 6 -0.000000099 0.000001486 0.000000066 21 6 -0.000000332 -0.000003042 0.000003818 22 6 0.000000524 -0.000002630 -0.000001700 23 6 0.000000184 -0.000000051 -0.000000348 24 6 0.000000167 0.000000507 -0.000000976 25 6 -0.000000771 -0.000000303 0.000005264 26 6 0.000000285 -0.000000202 -0.000001082 27 6 -0.000000061 0.000002333 -0.000000506 28 6 0.000000035 0.000000890 -0.000000732 29 6 -0.000000100 0.000003491 -0.000000254 30 6 -0.000000085 0.000002736 -0.000000164 31 6 -0.000000311 0.000003872 0.000000070 32 1 0.000000618 -0.000001813 -0.000002337 33 1 -0.000000263 -0.000001649 0.000001643 34 1 0.000000039 -0.000003187 0.000000801 35 1 0.000000417 0.000002215 -0.000002615 36 1 0.000000588 0.000001325 -0.000003199 37 1 0.000000918 0.000000717 -0.000004429 38 1 -0.000000501 0.000001414 0.000001878 39 1 -0.000000258 0.000002601 0.000000471 40 1 0.000000451 -0.000002909 -0.000000994 41 1 -0.000000228 0.000002755 0.000000270 42 1 -0.000000457 -0.000004247 0.000003122 43 1 0.000000547 -0.000003433 -0.000001772 44 1 -0.000001412 0.000000457 0.000006199 45 1 0.000000391 -0.000001636 -0.000001362 46 1 -0.000000129 0.000002889 -0.000000586 47 1 0.000000113 0.000000333 -0.000000746 48 1 -0.000000350 0.000004899 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 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 0.000000300 RMS 0.000000060 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= 6.14D-11 DEPred=-3.70D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.11445785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50147 0.49853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 0.00000 -0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 -0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -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 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000211 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.887168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564375 2.599745 2 9 0 -3.557551 -0.955311 1.729926 3 9 0 -6.923243 -0.957192 -1.512705 4 8 0 -0.782805 0.323103 -1.210243 5 7 0 -2.190554 1.985937 0.815605 6 7 0 1.565211 -1.041312 0.233665 7 7 0 -1.982727 2.729269 -0.292240 8 7 0 -3.806394 3.454605 0.811084 9 7 0 8.667102 0.760882 -1.745553 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542942 0.272742 12 6 0 -1.380973 0.814010 1.059729 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470671 -0.935652 15 6 0 0.493458 -1.360920 0.887019 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213260 -1.795954 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399374 -2.159470 21 6 0 -3.286358 2.421589 1.449618 22 6 0 2.399051 -1.179720 2.382772 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955789 -0.572924 0.480534 25 6 0 -2.976784 3.597029 -0.247060 26 6 0 5.120956 -0.528534 1.253776 27 6 0 4.037085 -0.265661 -0.881600 28 6 0 6.333034 -0.185159 0.687669 29 6 0 5.244465 0.078335 -1.459407 30 6 0 6.401146 0.120764 -0.675782 31 6 0 7.651174 0.474072 -1.265736 32 1 0 -1.516319 -1.984650 1.025794 33 1 0 -0.338654 1.115815 1.145265 34 1 0 -1.705263 0.377014 1.998951 35 1 0 -0.101528 -2.047640 -1.677063 36 1 0 -1.756193 -2.607060 -1.386137 37 1 0 -0.393821 -3.444338 -0.632720 38 1 0 -1.026854 1.259210 -1.300685 39 1 0 -2.679465 0.074665 -2.539641 40 1 0 -5.971752 -1.258840 0.891603 41 1 0 -5.066911 -0.258239 -3.176690 42 1 0 -3.653783 1.967931 2.354807 43 1 0 3.073764 -1.158458 3.221041 44 1 0 -3.098798 4.356369 -1.001100 45 1 0 5.085985 -0.768477 2.306846 46 1 0 3.137374 -0.300064 -1.477290 47 1 0 7.227812 -0.154529 1.292076 48 1 0 5.298364 0.314789 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941211 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075659 4.858874 7 N 5.852260 4.488358 6.283966 2.841157 1.350206 8 N 7.008602 4.511491 5.880365 4.799391 2.183562 9 N 9.328481 12.824446 15.686455 9.475176 11.222700 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809208 12 C 3.543378 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785895 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996471 10.105911 5.029159 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066797 5.110368 6.666151 25 C 6.972017 4.996956 6.157705 4.057075 2.083995 26 C 4.692372 8.702030 12.365270 6.453763 7.744206 27 C 4.963143 8.060656 11.000242 4.866826 6.836204 28 C 6.063410 9.975124 13.459813 7.382111 8.796680 29 C 6.277319 9.418903 12.211809 6.037381 8.005881 30 C 6.748412 10.301505 13.394095 7.206645 8.917421 31 C 8.171194 11.689852 14.646609 8.435513 10.172381 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184692 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974419 6.910274 2.510474 5.181424 36 H 4.820698 3.960178 5.425541 3.092617 5.111943 37 H 3.909472 4.667605 7.042274 3.831247 5.900320 38 H 5.131435 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648166 2.990833 5.848364 4.863904 2.123796 43 H 2.442501 6.799928 11.062956 6.058417 6.586834 44 H 7.925242 5.990234 6.566739 4.655621 3.121582 45 H 4.421344 8.664782 12.603418 6.928503 7.922033 46 H 4.892425 7.452355 10.082118 3.978374 6.234580 47 H 6.760321 10.823909 14.448648 8.405933 9.670276 48 H 7.097917 9.901310 12.328203 6.218983 8.363663 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927283 13.014632 0.000000 10 C 3.206183 2.955332 4.401940 10.344251 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432461 1.543457 13 C 4.636147 3.281026 4.147212 11.760413 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877115 2.557947 17 C 5.434151 3.598442 4.517657 12.113650 2.540579 18 C 1.375804 6.064859 7.816861 6.845027 4.389816 19 C 6.826867 4.960200 4.705575 14.159952 3.846170 20 C 6.768942 4.565541 4.953554 13.457550 3.829731 21 C 6.083415 2.197314 1.321092 12.484080 3.520770 22 C 2.309352 6.452586 7.902829 7.752256 4.739254 23 C 7.345177 5.140466 5.021249 14.397402 4.310279 24 C 2.448508 6.838686 8.751099 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077636 4.057655 26 C 3.734553 7.966539 9.785650 4.820137 6.773423 27 C 2.820569 6.749451 8.844530 4.820504 5.594719 28 C 4.865311 8.866002 10.773630 3.501919 7.877852 29 C 4.202024 7.786015 9.923324 3.501742 6.886304 30 C 5.056063 8.788670 10.840624 2.586256 7.930886 31 C 6.448530 9.942115 12.019676 1.159566 9.250674 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018097 2.715259 4.196050 9.465012 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727929 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790175 2.022801 4.123732 9.716945 1.926986 39 H 5.191716 3.547277 4.890942 11.395002 2.708223 40 H 7.568752 5.763577 5.187660 15.010993 4.704393 41 H 7.498584 5.172760 5.592535 13.845934 4.699424 42 H 6.386915 3.221634 2.148621 13.041248 3.915789 43 H 3.348711 7.281872 8.626981 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325508 4.891234 45 H 4.094919 8.303984 9.957214 5.620078 7.044816 46 H 2.438957 6.066023 8.218887 5.636973 4.839088 47 H 5.828522 9.780612 11.619419 3.483780 8.844220 48 H 4.828578 7.985748 10.188190 3.483552 7.230008 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993958 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641924 8.275844 6.581948 4.716049 27 C 5.193733 5.855749 7.017963 5.293059 4.109124 28 C 7.334763 7.787340 9.377852 7.640416 5.960101 29 C 6.552106 7.126267 8.283905 6.557426 5.490832 30 C 7.512358 8.003371 9.385779 7.633685 6.287966 31 C 8.884061 9.332900 10.683616 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334657 6.773559 8.533613 6.910621 4.843366 46 H 4.539869 5.300291 6.186463 4.506414 3.702117 47 H 8.272127 8.666212 10.353242 8.623485 6.853537 48 H 7.012097 7.590874 8.540862 6.864699 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836698 4.138300 4.804046 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525768 4.135535 7.347487 5.119591 4.766148 26 C 9.090103 9.062553 2.502867 10.451026 10.430054 27 C 8.091989 7.500422 2.474437 9.379330 8.864640 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407855 8.663127 3.750576 10.676644 10.014339 30 C 10.429536 9.877763 4.258803 11.740455 11.245539 31 C 11.772418 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631108 5.440120 5.704005 34 H 2.948164 4.200757 4.651273 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381212 2.936679 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517197 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353319 4.695446 7.065955 4.017540 5.210526 43 H 7.544092 8.250252 2.210294 8.889739 9.512436 44 H 5.393299 4.648487 8.085406 5.858487 5.160681 45 H 9.206246 9.448576 2.733140 10.574164 10.794224 46 H 7.338495 6.552913 2.660272 8.577199 7.901451 47 H 11.206771 11.074433 4.640910 12.568378 12.452180 48 H 9.750494 8.750934 4.615154 10.960853 10.063881 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761440 8.801051 0.000000 24 C 7.896513 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202265 8.122713 0.000000 26 C 8.912042 3.017854 11.033331 1.399103 9.211198 27 C 8.141787 3.764942 9.692277 1.398723 8.032271 28 C 9.995418 4.397585 12.129768 2.417553 10.092144 29 C 9.312797 4.943827 10.918470 2.418304 9.024407 30 C 10.181298 5.202190 12.082171 2.792497 10.010683 31 C 11.436589 6.605410 13.347095 4.219186 11.124031 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662182 3.880042 34 H 2.642331 4.406374 5.187464 5.937633 4.126722 35 H 6.316112 4.846487 5.701580 4.826161 6.494174 36 H 5.972455 5.788612 4.296659 6.344202 6.424801 37 H 6.863818 4.692741 5.909573 5.329489 7.510079 38 H 3.744415 5.590444 5.040293 5.599659 3.221452 39 H 4.668035 7.182964 3.362981 7.318977 4.213238 40 H 4.590019 8.502951 2.156412 9.959695 5.817719 41 H 5.635119 9.354001 2.137026 9.740812 5.273941 42 H 1.077115 6.822410 4.895917 8.238594 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727308 8.732718 1.077061 45 H 9.000415 2.719283 11.276686 2.156618 9.517789 46 H 7.565614 4.027282 8.792256 2.139469 7.354164 47 H 10.826309 5.055449 13.115514 3.397027 10.980751 48 H 9.686691 5.882198 11.069719 3.398080 9.185967 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702893 5.016348 6.812734 6.247551 7.052037 34 H 6.926223 6.456406 8.163928 7.768408 8.540125 35 H 6.178336 4.575624 7.103828 5.757324 6.927431 36 H 7.654057 6.268874 8.694933 7.498394 8.630632 37 H 6.517173 5.458833 7.590537 6.699470 7.673551 38 H 6.893247 5.305124 7.759362 6.383501 7.540672 39 H 8.694851 6.926542 9.576439 7.997224 9.270037 40 H 11.122620 10.213103 12.353224 11.537712 12.547852 41 H 11.112817 9.388836 12.037331 10.458814 11.743700 42 H 9.189159 8.637865 10.351408 9.863956 10.662931 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824006 8.502840 10.603626 9.387314 10.406494 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370311 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544966 3.482256 3.454438 39 H 10.416548 4.278553 4.487976 4.651807 3.448765 40 H 13.901123 4.516159 6.118425 4.701613 6.455988 41 H 12.881681 5.766113 6.551621 6.204150 5.486881 42 H 11.964197 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596276 5.166263 5.904620 44 H 11.432593 6.842592 4.767229 5.174700 7.102949 45 H 4.570281 6.834514 5.858884 6.894055 6.664688 46 H 4.584586 5.546180 4.578786 5.999485 3.685704 47 H 2.667729 8.937565 7.673769 8.976750 8.131351 48 H 2.667348 8.015276 6.767171 8.330971 5.952927 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337544 4.233910 43 H 6.830301 5.665762 6.565530 8.234422 9.341183 44 H 7.102126 8.264602 3.738329 4.569019 6.585345 45 H 7.989612 6.769752 7.381909 9.192472 11.158714 46 H 5.410872 4.803030 4.450092 5.924917 9.460819 47 H 9.690205 8.521559 8.767016 10.624911 13.251731 48 H 7.718288 7.075621 6.509075 7.981489 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468205 4.156292 9.291949 0.000000 45 H 11.550359 9.158262 2.244297 10.207704 0.000000 46 H 8.378544 8.120874 4.776526 7.797370 4.282076 47 H 13.082080 11.137474 4.688805 11.499814 2.448288 48 H 10.402347 10.322863 6.323706 9.440874 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006710340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608548869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000649 -0.000003266 -0.000002005 2 9 0.000000390 -0.000003328 -0.000000866 3 9 0.000000084 0.000000008 -0.000000537 4 8 -0.000000218 0.000001364 0.000000635 5 7 -0.000000656 -0.000001697 0.000003081 6 7 0.000000253 0.000000119 -0.000001403 7 7 -0.000000801 -0.000000217 0.000003866 8 7 -0.000000991 -0.000002332 0.000005151 9 7 -0.000000412 0.000004811 0.000000377 10 6 -0.000000010 -0.000000300 0.000000032 11 6 0.000000437 -0.000000633 -0.000001875 12 6 -0.000000147 -0.000001849 0.000001346 13 6 -0.000000007 -0.000000226 -0.000000113 14 6 0.000000607 0.000001034 -0.000003097 15 6 0.000000504 -0.000001019 -0.000001735 16 6 0.000000269 -0.000001720 -0.000000557 17 6 -0.000000092 0.000001403 0.000000195 18 6 0.000000288 -0.000000662 -0.000001417 19 6 0.000000301 -0.000001704 -0.000000664 20 6 -0.000000094 0.000001513 -0.000000007 21 6 -0.000000570 -0.000002847 0.000003649 22 6 0.000000501 -0.000002489 -0.000001580 23 6 0.000000084 -0.000000064 -0.000000372 24 6 0.000000224 0.000000512 -0.000001012 25 6 -0.000001038 -0.000000448 0.000005176 26 6 0.000000227 -0.000000199 -0.000000994 27 6 -0.000000012 0.000002332 -0.000000610 28 6 0.000000095 0.000000921 -0.000000698 29 6 -0.000000155 0.000003441 -0.000000213 30 6 -0.000000139 0.000002752 -0.000000332 31 6 -0.000000301 0.000003883 0.000000098 32 1 0.000000636 -0.000001811 -0.000002372 33 1 -0.000000244 -0.000001624 0.000001648 34 1 0.000000048 -0.000003149 0.000000765 35 1 0.000000401 0.000002189 -0.000002573 36 1 0.000000609 0.000001334 -0.000003180 37 1 0.000000909 0.000000724 -0.000004421 38 1 -0.000000509 0.000001443 0.000001898 39 1 -0.000000279 0.000002605 0.000000464 40 1 0.000000411 -0.000002919 -0.000001015 41 1 -0.000000244 0.000002765 0.000000229 42 1 -0.000000361 -0.000004172 0.000003019 43 1 0.000000607 -0.000003411 -0.000001674 44 1 -0.000001379 0.000000450 0.000006189 45 1 0.000000398 -0.000001604 -0.000001346 46 1 -0.000000072 0.000002860 -0.000000539 47 1 0.000000143 0.000000364 -0.000000708 48 1 -0.000000343 0.000004860 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 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 0.000000092 RMS 0.000000020 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= -4.55D-13 DEPred=-2.89D-11 R= 1.58D-02 Trust test= 1.58D-02 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.38824177D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 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 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.803849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564372 2.599740 2 9 0 -3.557549 -0.955319 1.729923 3 9 0 -6.923244 -0.957192 -1.512705 4 8 0 -0.782807 0.323110 -1.210242 5 7 0 -2.190558 1.985935 0.815613 6 7 0 1.565213 -1.041311 0.233661 7 7 0 -1.982731 2.729272 -0.292230 8 7 0 -3.806402 3.454598 0.811095 9 7 0 8.667111 0.760866 -1.745551 10 6 0 -1.503993 -0.181533 -0.113308 11 6 0 -0.863006 -1.542940 0.272737 12 6 0 -1.380975 0.814009 1.059732 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774511 -2.470664 -0.935661 15 6 0 0.493459 -1.360919 0.887015 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407212 -0.213253 -1.795953 18 6 0 2.658376 -0.932551 1.061913 19 6 0 -5.260544 -0.969108 0.133821 20 6 0 -4.733949 -0.399367 -2.159469 21 6 0 -3.286363 2.421582 1.449626 22 6 0 2.399050 -1.179716 2.382769 23 6 0 -5.637135 -0.774502 -1.182901 24 6 0 3.955791 -0.572924 0.480532 25 6 0 -2.976791 3.597030 -0.247047 26 6 0 5.120951 -0.528505 1.253782 27 6 0 4.037095 -0.265692 -0.881608 28 6 0 6.333031 -0.185134 0.687675 29 6 0 5.244476 0.078299 -1.459415 30 6 0 6.401151 0.120757 -0.675783 31 6 0 7.651181 0.474060 -1.265735 32 1 0 -1.516317 -1.984651 1.025787 33 1 0 -0.338656 1.115816 1.145269 34 1 0 -1.705264 0.377010 1.998953 35 1 0 -0.101526 -2.047629 -1.677070 36 1 0 -1.756191 -2.607052 -1.386147 37 1 0 -0.393818 -3.444332 -0.632732 38 1 0 -1.026856 1.259218 -1.300680 39 1 0 -2.679468 0.074677 -2.539640 40 1 0 -5.971751 -1.258848 0.891601 41 1 0 -5.066913 -0.258228 -3.176688 42 1 0 -3.653788 1.967919 2.354813 43 1 0 3.073762 -1.158455 3.221038 44 1 0 -3.098806 4.356373 -1.001084 45 1 0 5.085974 -0.768421 2.306858 46 1 0 3.137389 -0.300117 -1.477305 47 1 0 7.227804 -0.154482 1.292089 48 1 0 5.298381 0.314728 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724078 4.673600 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941205 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666647 3.075661 4.858878 7 N 5.852255 4.488359 6.283967 2.841158 1.350206 8 N 7.008596 4.511491 5.880361 4.799390 2.183562 9 N 9.328481 12.824450 15.686462 9.475185 11.222714 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543373 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251759 9.921528 4.310581 5.664838 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583625 21 C 5.785889 3.399349 5.780866 4.212633 1.338862 22 C 1.710311 5.996469 10.105909 5.029157 5.791531 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066799 5.110371 6.666156 25 C 6.972012 4.996957 6.157704 4.057075 2.083995 26 C 4.692371 8.702026 12.365268 6.453760 7.744196 27 C 4.963144 8.060664 11.000250 4.866841 6.836231 28 C 6.063410 9.975121 13.459813 7.382110 8.796674 29 C 6.277320 9.418912 12.211818 6.037396 8.005908 30 C 6.748412 10.301508 13.394100 7.206652 8.917433 31 C 8.171194 11.689856 14.646615 8.435521 10.172394 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236816 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297486 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910275 2.510474 5.181425 36 H 4.820699 3.960178 5.425541 3.092616 5.111942 37 H 3.909476 4.667603 7.042274 3.831247 5.900320 38 H 5.131431 4.526935 6.302763 0.971616 2.522105 39 H 6.390510 4.478960 4.486533 2.329451 3.892256 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648161 2.990832 5.848360 4.863903 2.123795 43 H 2.442501 6.799925 11.062955 6.058415 6.586830 44 H 7.925237 5.990235 6.566738 4.655621 3.121582 45 H 4.421343 8.664773 12.603413 6.928493 7.922008 46 H 4.892427 7.452369 10.082130 3.978400 6.234623 47 H 6.760320 10.823904 14.448646 8.405928 9.670261 48 H 7.097918 9.901322 12.328216 6.219005 8.363702 6 7 8 9 10 6 N 0.000000 7 N 5.204014 0.000000 8 N 7.028576 2.251488 0.000000 9 N 7.589603 10.927301 13.014651 0.000000 10 C 3.206186 2.955333 4.401939 10.344258 0.000000 11 C 2.479799 4.452502 5.824844 10.010201 1.553488 12 C 3.578355 2.420361 3.594055 10.432471 1.543457 13 C 4.636149 3.281027 4.147210 11.760420 1.526419 14 C 2.980716 5.377094 6.881297 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074053 4.245545 12.877121 2.557947 17 C 5.434153 3.598442 4.517653 12.113658 2.540579 18 C 1.375804 6.064860 7.816863 6.845028 4.389816 19 C 6.826868 4.960201 4.705572 14.159958 3.846170 20 C 6.768944 4.565541 4.953548 13.457558 3.829731 21 C 6.083419 2.197314 1.321092 12.484097 3.520769 22 C 2.309352 6.452582 7.902826 7.752256 4.739252 23 C 7.345178 5.140467 5.021244 14.397409 4.310279 24 C 2.448509 6.838692 8.751105 5.378752 5.505912 25 C 6.509615 1.320303 1.352112 12.077656 4.057655 26 C 3.734554 7.966528 9.785639 4.820137 6.773419 27 C 2.820570 6.749481 8.844561 4.820504 5.594732 28 C 4.865312 8.865996 10.773625 3.501919 7.877851 29 C 4.202025 7.786046 9.923357 3.501742 6.886316 30 C 5.056064 8.788683 10.840638 2.586256 7.930892 31 C 6.448531 9.942131 12.019694 1.159566 9.250681 32 H 3.318611 4.916887 5.905592 10.905062 2.132821 33 H 3.018102 2.715258 4.196051 9.465023 2.150614 34 H 3.977927 3.295398 3.911182 11.034256 2.194112 35 H 2.727927 5.317472 7.084602 9.207678 2.809729 36 H 4.013358 5.452003 6.765711 10.959802 2.750793 37 H 3.219153 6.383884 7.831067 10.050994 3.485419 38 H 3.790179 2.022802 4.123732 9.716957 1.926986 39 H 5.191719 3.547276 4.890937 11.395012 2.708223 40 H 7.568753 5.763578 5.187658 15.010999 4.704393 41 H 7.498586 5.172759 5.592529 13.845943 4.699424 42 H 6.386918 3.221634 2.148621 13.041262 3.915788 43 H 3.348711 7.281868 8.626978 7.722458 5.747006 44 H 7.239659 2.096558 2.144267 12.325531 4.891234 45 H 4.094921 8.303957 9.957186 5.620078 7.044807 46 H 2.438957 6.066073 8.218935 5.636973 4.839109 47 H 5.828523 9.780596 11.619403 3.483780 8.844215 48 H 4.828578 7.985795 10.188238 3.483552 7.230026 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400776 5.861078 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712493 4.803954 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432147 5.994419 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544377 6.993961 5.289874 3.574060 25 C 5.581896 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641915 8.275842 6.581954 4.716049 27 C 5.193733 5.855770 7.017974 5.293050 4.109125 28 C 7.334764 7.787336 9.377851 7.640420 5.960102 29 C 6.552107 7.126287 8.283916 6.557418 5.490833 30 C 7.512360 8.003380 9.385785 7.633683 6.287967 31 C 8.884062 9.332910 10.683622 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718291 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944658 2.859096 3.758293 6.230448 5.516816 43 H 4.933402 5.329778 7.130538 5.814572 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334658 6.773539 8.533605 6.910633 4.843367 46 H 4.539869 5.300325 6.186480 4.506397 3.702118 47 H 8.272128 8.666201 10.353239 8.623492 6.853538 48 H 7.012098 7.590903 8.540877 6.864686 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410792 4.182193 6.836699 4.138298 4.804042 22 C 6.631743 7.218618 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715281 1.466499 9.231359 9.083573 25 C 4.525768 4.135533 7.347488 5.119591 4.766146 26 C 9.090100 9.062551 2.502867 10.451023 10.430053 27 C 8.091998 7.500433 2.474438 9.379338 8.864650 28 C 10.282385 10.051942 3.768524 11.633243 11.429356 29 C 9.407865 8.663138 3.750577 10.676652 10.014350 30 C 10.429540 9.877769 4.258803 11.740459 11.245546 31 C 11.772424 11.092411 5.685472 13.067292 12.448015 32 H 2.762490 3.830868 4.305378 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440121 5.704005 34 H 2.948165 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782410 4.045057 5.572970 4.940528 36 H 3.381211 2.936680 5.318397 4.156159 3.786680 37 H 4.560056 4.568752 4.300786 5.513561 5.517198 38 H 3.949289 2.842457 4.895573 4.994732 4.151019 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353317 4.695442 7.065957 4.017536 5.210522 43 H 7.544090 8.250251 2.210294 8.889736 9.512435 44 H 5.393299 4.648485 8.085408 5.858487 5.160679 45 H 9.206238 9.448570 2.733141 10.574157 10.794219 46 H 7.338509 6.552930 2.660273 8.577211 7.901466 47 H 11.206767 11.074431 4.640910 12.568374 12.452179 48 H 9.750508 8.750950 4.615154 10.960866 10.063896 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761436 8.801049 0.000000 24 C 7.896518 2.531827 9.738165 0.000000 25 C 2.087154 7.657212 5.202264 8.122719 0.000000 26 C 8.912032 3.017853 11.033329 1.399103 9.211186 27 C 8.141814 3.764943 9.692285 1.398723 8.032303 28 C 9.995413 4.397584 12.129769 2.417553 10.092138 29 C 9.312825 4.943828 10.918479 2.418304 9.024441 30 C 10.181311 5.202190 12.082176 2.792498 10.010698 31 C 11.436604 6.605410 13.347101 4.219186 11.124048 32 H 4.767346 4.221305 4.829482 5.677520 5.908321 33 H 3.238308 3.780993 6.088313 4.662187 3.880042 34 H 2.642331 4.406370 5.187464 5.937635 4.126722 35 H 6.316111 4.846488 5.701581 4.826160 6.494174 36 H 5.972453 5.788613 4.296659 6.344202 6.424800 37 H 6.863817 4.692744 5.909573 5.329487 7.510079 38 H 3.744415 5.590441 5.040294 5.599663 3.221452 39 H 4.668032 7.182963 3.362981 7.318981 4.213235 40 H 4.590018 8.502949 2.156412 9.959696 5.817720 41 H 5.635115 9.354000 2.137026 9.740815 5.273938 42 H 1.077114 6.822407 4.895913 8.238599 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441057 44 H 3.128030 8.504420 5.727307 8.732725 1.077061 45 H 9.000389 2.719281 11.276680 2.156618 9.517761 46 H 7.565657 4.027283 8.792269 2.139469 7.354215 47 H 10.826294 5.055448 13.115512 3.397027 10.980734 48 H 9.686732 5.882199 11.069733 3.398080 9.186017 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367460 33 H 5.702883 5.016373 6.812728 6.247574 7.052047 34 H 6.926215 6.456422 8.163923 7.768425 8.540131 35 H 6.178341 4.575615 7.103833 5.757316 6.927430 36 H 7.654062 6.268867 8.694937 7.498388 8.630630 37 H 6.517182 5.458817 7.590543 6.699455 7.673546 38 H 6.893240 5.305146 7.759359 6.383523 7.540681 39 H 8.694850 6.926554 9.576440 7.997237 9.270045 40 H 11.122617 10.213111 12.353222 11.537720 12.547856 41 H 11.112817 9.388846 12.037333 10.458825 11.743707 42 H 9.189149 8.637890 10.351403 9.863981 10.662942 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823995 8.502873 10.603620 9.387350 10.406510 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370322 3.318743 0.000000 34 H 9.910130 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970869 2.478177 4.894821 4.821650 1.768291 38 H 8.713554 4.021779 2.544965 3.482256 3.454438 39 H 10.416557 4.278554 4.487975 4.651807 3.448768 40 H 13.901127 4.516158 6.118426 4.701614 6.455988 41 H 12.881689 5.766114 6.551620 6.204150 5.486883 42 H 11.964210 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596273 5.166259 5.904621 44 H 11.432613 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858861 6.894036 6.664699 46 H 4.584586 5.546179 4.578826 5.999513 3.685686 47 H 2.667728 8.937566 7.673756 8.976739 8.131359 48 H 2.667348 8.015276 6.767204 8.330995 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609113 2.381026 0.000000 40 H 4.977623 6.181688 5.966468 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556936 5.337540 4.233907 43 H 6.830302 5.665765 6.565527 8.234421 9.341181 44 H 7.102125 8.264602 3.738329 4.569017 6.585345 45 H 7.989622 6.769772 7.381893 9.192467 11.158707 46 H 5.410858 4.803001 4.450130 5.924935 9.460830 47 H 9.690212 8.521571 8.767007 10.624910 13.251727 48 H 7.718276 7.075598 6.509107 7.981507 11.877622 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468202 4.156292 9.291945 0.000000 45 H 11.550355 9.158237 2.244293 10.207675 0.000000 46 H 8.378558 8.120912 4.776528 7.797424 4.282076 47 H 13.082080 11.137460 4.688803 11.499797 2.448288 48 H 10.402363 10.322899 6.323708 9.440929 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004831787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606670301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2440 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003157 -0.000002048 2 9 0.000000418 -0.000003352 -0.000000756 3 9 0.000000137 0.000000016 -0.000000522 4 8 -0.000000238 0.000001421 0.000000613 5 7 -0.000000422 -0.000001778 0.000002831 6 7 0.000000320 0.000000185 -0.000001409 7 7 -0.000000931 -0.000000158 0.000004064 8 7 -0.000000898 -0.000001948 0.000005012 9 7 -0.000000373 0.000004835 0.000000361 10 6 0.000000032 -0.000000271 0.000000062 11 6 0.000000471 -0.000000636 -0.000001849 12 6 -0.000000158 -0.000001785 0.000001364 13 6 0.000000115 -0.000000198 -0.000000150 14 6 0.000000590 0.000001018 -0.000003071 15 6 0.000000363 -0.000001137 -0.000001704 16 6 0.000000218 -0.000001724 -0.000000551 17 6 -0.000000176 0.000001401 0.000000092 18 6 0.000000409 -0.000000623 -0.000001221 19 6 0.000000165 -0.000001705 -0.000000756 20 6 -0.000000111 0.000001493 0.000000055 21 6 -0.000000580 -0.000002974 0.000003636 22 6 0.000000553 -0.000002546 -0.000001736 23 6 0.000000128 -0.000000051 -0.000000393 24 6 0.000000134 0.000000487 -0.000000961 25 6 -0.000001128 -0.000000652 0.000005136 26 6 0.000000265 -0.000000197 -0.000001070 27 6 -0.000000059 0.000002331 -0.000000537 28 6 0.000000076 0.000000898 -0.000000719 29 6 -0.000000143 0.000003471 -0.000000240 30 6 -0.000000073 0.000002738 -0.000000208 31 6 -0.000000344 0.000003866 0.000000099 32 1 0.000000627 -0.000001813 -0.000002368 33 1 -0.000000253 -0.000001642 0.000001647 34 1 0.000000035 -0.000003173 0.000000804 35 1 0.000000420 0.000002206 -0.000002601 36 1 0.000000589 0.000001329 -0.000003194 37 1 0.000000913 0.000000717 -0.000004423 38 1 -0.000000506 0.000001415 0.000001893 39 1 -0.000000270 0.000002602 0.000000474 40 1 0.000000428 -0.000002914 -0.000001005 41 1 -0.000000229 0.000002759 0.000000257 42 1 -0.000000432 -0.000004240 0.000003146 43 1 0.000000577 -0.000003422 -0.000001717 44 1 -0.000001379 0.000000423 0.000006238 45 1 0.000000395 -0.000001625 -0.000001344 46 1 -0.000000092 0.000002879 -0.000000563 47 1 0.000000109 0.000000346 -0.000000736 48 1 -0.000000349 0.000004887 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 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 0.000000155 RMS 0.000000032 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.82D-11 DEPred=-2.80D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.82678194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.718593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599748 2 9 0 -3.557551 -0.955302 1.729928 3 9 0 -6.923243 -0.957193 -1.512703 4 8 0 -0.782804 0.323096 -1.210246 5 7 0 -2.190550 1.985937 0.815597 6 7 0 1.565210 -1.041312 0.233668 7 7 0 -1.982723 2.729265 -0.292251 8 7 0 -3.806384 3.454612 0.811076 9 7 0 8.667095 0.760897 -1.745552 10 6 0 -1.503991 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272746 12 6 0 -1.380970 0.814010 1.059725 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470677 -0.935645 15 6 0 0.493457 -1.360923 0.887023 16 6 0 -3.929610 -0.773156 0.442979 17 6 0 -3.407209 -0.213268 -1.795955 18 6 0 2.658375 -0.932556 1.061919 19 6 0 -5.260545 -0.969099 0.133825 20 6 0 -4.733946 -0.399381 -2.159470 21 6 0 -3.286350 2.421596 1.449612 22 6 0 2.399051 -1.179726 2.382774 23 6 0 -5.637134 -0.774505 -1.182899 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976777 3.597029 -0.247071 26 6 0 5.120959 -0.528557 1.253772 27 6 0 4.037077 -0.265634 -0.881592 28 6 0 6.333036 -0.185178 0.687664 29 6 0 5.244455 0.078366 -1.459400 30 6 0 6.401141 0.120772 -0.675781 31 6 0 7.651168 0.474084 -1.265735 32 1 0 -1.516321 -1.984649 1.025799 33 1 0 -0.338650 1.115814 1.145260 34 1 0 -1.705261 0.377018 1.998949 35 1 0 -0.101530 -2.047649 -1.677058 36 1 0 -1.756195 -2.607068 -1.386130 37 1 0 -0.393823 -3.444344 -0.632710 38 1 0 -1.026852 1.259203 -1.300691 39 1 0 -2.679464 0.074653 -2.539644 40 1 0 -5.971753 -1.258830 0.891607 41 1 0 -5.066909 -0.258251 -3.176691 42 1 0 -3.653774 1.967942 2.354804 43 1 0 3.073764 -1.158465 3.221042 44 1 0 -3.098792 4.356367 -1.001113 45 1 0 5.085992 -0.768523 2.306837 46 1 0 3.137362 -0.300020 -1.477277 47 1 0 7.227817 -0.154567 1.292067 48 1 0 5.298349 0.314841 -2.512180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941216 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075656 4.858869 7 N 5.852265 4.488355 6.283964 2.841157 1.350206 8 N 7.008606 4.511491 5.880373 4.799393 2.183562 9 N 9.328481 12.824441 15.686450 9.475168 11.222686 10 C 3.786650 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921527 4.310580 5.664834 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785899 3.399348 5.780875 4.212635 1.338861 22 C 1.710311 5.996473 10.105911 5.029161 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110365 6.666145 25 C 6.972023 4.996954 6.157707 4.057076 2.083995 26 C 4.692373 8.702033 12.365271 6.453767 7.744213 27 C 4.963142 8.060649 11.000236 4.866813 6.836180 28 C 6.063411 9.975125 13.459813 7.382112 8.796682 29 C 6.277318 9.418896 12.211802 6.037368 8.005857 30 C 6.748412 10.301501 13.394091 7.206639 8.917410 31 C 8.171194 11.689847 14.646604 8.435506 10.172368 32 H 2.788438 2.392065 6.060897 3.296001 4.032905 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184697 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910274 2.510473 5.181424 36 H 4.820696 3.960181 5.425541 3.092617 5.111943 37 H 3.909468 4.667608 7.042275 3.831247 5.900320 38 H 5.131439 4.526933 6.302760 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648170 2.990834 5.848372 4.863905 2.123796 43 H 2.442501 6.799930 11.062957 6.058420 6.586838 44 H 7.925248 5.990232 6.566740 4.655622 3.121582 45 H 4.421345 8.664788 12.603421 6.928511 7.922052 46 H 4.892424 7.452344 10.082109 3.978351 6.234543 47 H 6.760322 10.823912 14.448649 8.405937 9.670286 48 H 7.097916 9.901299 12.328193 6.218965 8.363628 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927268 13.014612 0.000000 10 C 3.206181 2.955331 4.401942 10.344245 0.000000 11 C 2.479799 4.452501 5.824847 10.010199 1.553488 12 C 3.578347 2.420361 3.594056 10.432450 1.543457 13 C 4.636145 3.281024 4.147217 11.760407 1.526419 14 C 2.980720 5.377092 6.881302 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074049 4.245550 12.877110 2.557947 17 C 5.434149 3.598442 4.517665 12.113644 2.540579 18 C 1.375804 6.064858 7.816858 6.845027 4.389815 19 C 6.826866 4.960197 4.705579 14.159947 3.846170 20 C 6.768940 4.565540 4.953562 13.457544 3.829731 21 C 6.083410 2.197314 1.321092 12.484064 3.520772 22 C 2.309352 6.452590 7.902831 7.752256 4.739256 23 C 7.345176 5.140464 5.021256 14.397396 4.310279 24 C 2.448508 6.838681 8.751091 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077618 4.057656 26 C 3.734552 7.966548 9.785656 4.820137 6.773425 27 C 2.820569 6.749425 8.844503 4.820504 5.594709 28 C 4.865310 8.866006 10.773631 3.501919 7.877852 29 C 4.202024 7.785988 9.923295 3.501742 6.886293 30 C 5.056063 8.788658 10.840609 2.586256 7.930881 31 C 6.448529 9.942101 12.019659 1.159566 9.250668 32 H 3.318612 4.916886 5.905595 10.905062 2.132820 33 H 3.018091 2.715260 4.196049 9.464999 2.150613 34 H 3.977921 3.295398 3.911182 11.034238 2.194112 35 H 2.727931 5.317470 7.084605 9.207682 2.809728 36 H 4.013361 5.452002 6.765719 10.959806 2.750795 37 H 3.219159 6.383883 7.831072 10.051006 3.485419 38 H 3.790173 2.022801 4.123734 9.716935 1.926986 39 H 5.191713 3.547278 4.890950 11.394995 2.708223 40 H 7.568752 5.763574 5.187663 15.010989 4.704393 41 H 7.498582 5.172760 5.592545 13.845927 4.699424 42 H 6.386910 3.221634 2.148621 13.041231 3.915791 43 H 3.348711 7.281878 8.626984 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325489 4.891235 45 H 4.094918 8.304006 9.957235 5.620078 7.044823 46 H 2.438957 6.065981 8.218846 5.636973 4.839071 47 H 5.828521 9.780624 11.619429 3.483780 8.844223 48 H 4.828578 7.985709 10.188148 3.483552 7.229994 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432153 5.994423 5.376885 22 C 3.901945 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641929 8.275846 6.581944 4.716048 27 C 5.193732 5.855730 7.017955 5.293067 4.109124 28 C 7.334762 7.787342 9.377852 7.640413 5.960101 29 C 6.552105 7.126249 8.283895 6.557434 5.490832 30 C 7.512358 8.003362 9.385774 7.633687 6.287965 31 C 8.884060 9.332890 10.683610 8.931557 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560947 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758300 6.230452 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011184 45 H 6.334655 6.773574 8.533618 6.910613 4.843366 46 H 4.539868 5.300261 6.186449 4.506429 3.702116 47 H 8.272126 8.666219 10.353245 8.623479 6.853537 48 H 7.012097 7.590848 8.540849 6.864711 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410796 4.182203 6.836694 4.138303 4.804052 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715275 1.466499 9.231356 9.083568 25 C 4.525768 4.135538 7.347485 5.119590 4.766152 26 C 9.090104 9.062554 2.502867 10.451027 10.430055 27 C 8.091981 7.500413 2.474437 9.379323 8.864632 28 C 10.282387 10.051941 3.768524 11.633244 11.429354 29 C 9.407847 8.663118 3.750576 10.676637 10.014331 30 C 10.429532 9.877758 4.258802 11.740451 11.245535 31 C 11.772414 11.092398 5.685472 13.067283 12.448002 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948164 4.200757 4.651271 4.234473 5.202709 35 H 4.557750 3.782407 4.045059 5.572970 4.940525 36 H 3.381213 2.936678 5.318398 4.156161 3.786679 37 H 4.560059 4.568750 4.300786 5.513564 5.517197 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353323 4.695453 7.065951 4.017545 5.210534 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393298 4.648490 8.085404 5.858486 5.160684 45 H 9.206251 9.448581 2.733140 10.574168 10.794228 46 H 7.338483 6.552899 2.660272 8.577188 7.901440 47 H 11.206774 11.074435 4.640910 12.568380 12.452181 48 H 9.750483 8.750921 4.615154 10.960843 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761445 8.801051 0.000000 24 C 7.896505 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202267 8.122707 0.000000 26 C 8.912047 3.017855 11.033332 1.399103 9.211206 27 C 8.141763 3.764941 9.692270 1.398723 8.032243 28 C 9.995419 4.397585 12.129768 2.417553 10.092147 29 C 9.312771 4.943827 10.918462 2.418304 9.024378 30 C 10.181285 5.202190 12.082167 2.792497 10.010669 31 C 11.436573 6.605410 13.347090 4.219186 11.124014 32 H 4.767349 4.221305 4.829482 5.677520 5.908321 33 H 3.238306 3.781000 6.088313 4.662176 3.880042 34 H 2.642331 4.406376 5.187465 5.937628 4.126722 35 H 6.316114 4.846487 5.701579 4.826162 6.494174 36 H 5.972459 5.788611 4.296659 6.344203 6.424803 37 H 6.863820 4.692738 5.909574 5.329491 7.510080 38 H 3.744416 5.590448 5.040292 5.599656 3.221452 39 H 4.668042 7.182964 3.362981 7.318974 4.213243 40 H 4.590021 8.502952 2.156413 9.959693 5.817718 41 H 5.635126 9.354001 2.137026 9.740809 5.273946 42 H 1.077115 6.822411 4.895924 8.238586 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441066 44 H 3.128030 8.504428 5.727309 8.732712 1.077061 45 H 9.000433 2.719284 11.276690 2.156617 9.517812 46 H 7.565576 4.027280 8.792245 2.139469 7.354121 47 H 10.826317 5.055450 13.115516 3.397027 10.980764 48 H 9.686654 5.882197 11.069709 3.398080 9.185924 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016325 6.812736 6.247529 7.052027 34 H 6.926227 6.456389 8.163929 7.768392 8.540116 35 H 6.178332 4.575633 7.103826 5.757332 6.927434 36 H 7.654053 6.268881 8.694931 7.498401 8.630634 37 H 6.517166 5.458848 7.590532 6.699484 7.673555 38 H 6.893254 5.305106 7.759365 6.383483 7.540664 39 H 8.694852 6.926532 9.576438 7.997214 9.270032 40 H 11.122622 10.213097 12.353224 11.537705 12.547849 41 H 11.112818 9.388829 12.037330 10.458806 11.743696 42 H 9.189163 8.637842 10.351408 9.863931 10.662917 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824016 8.502811 10.603630 9.387283 10.406480 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370299 3.318742 0.000000 34 H 9.910113 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246081 4.686575 0.000000 36 H 9.899822 2.502468 4.719875 4.512884 1.770736 37 H 8.970880 2.478177 4.894820 4.821650 1.768291 38 H 8.713534 4.021779 2.544967 3.482257 3.454438 39 H 10.416542 4.278552 4.487977 4.651808 3.448762 40 H 13.901119 4.516159 6.118425 4.701613 6.455989 41 H 12.881676 5.766112 6.551621 6.204151 5.486878 42 H 11.964182 4.685930 3.630312 2.540547 6.708153 43 H 6.614303 5.154664 4.596281 5.166266 5.904619 44 H 11.432575 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858902 6.894068 6.664681 46 H 4.584586 5.546181 4.578750 5.999460 3.685721 47 H 2.667728 8.937564 7.673777 8.976756 8.131346 48 H 2.667347 8.015277 6.767140 8.330949 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061804 4.609109 2.381026 0.000000 40 H 4.977626 6.181692 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206941 6.988946 4.556937 5.337550 4.233914 43 H 6.830300 5.665759 6.565535 8.234423 9.341184 44 H 7.102128 8.264603 3.738329 4.569025 6.585343 45 H 7.989604 6.769737 7.381924 9.192476 11.158719 46 H 5.410885 4.803055 4.450060 5.924902 9.460809 47 H 9.690200 8.521550 8.767024 10.624912 13.251733 48 H 7.718298 7.075641 6.509047 7.981475 11.877601 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392880 7.468907 0.000000 44 H 5.468210 4.156292 9.291954 0.000000 45 H 11.550362 9.158278 2.244301 10.207728 0.000000 46 H 8.378533 8.120840 4.776524 7.797325 4.282076 47 H 13.082081 11.137482 4.688807 11.499828 2.448288 48 H 10.402336 10.322829 6.323705 9.440828 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008386575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610225133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2139 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003435 -0.000001974 2 9 0.000000379 -0.000003316 -0.000000935 3 9 0.000000087 0.000000004 -0.000000530 4 8 -0.000000200 0.000001318 0.000000655 5 7 -0.000000664 -0.000001704 0.000003265 6 7 0.000000246 0.000000039 -0.000001338 7 7 -0.000000716 -0.000000238 0.000003705 8 7 -0.000001007 -0.000002597 0.000005059 9 7 -0.000000324 0.000004837 0.000000330 10 6 -0.000000009 -0.000000321 -0.000000046 11 6 0.000000404 -0.000000598 -0.000001809 12 6 -0.000000185 -0.000001872 0.000001280 13 6 -0.000000061 -0.000000235 -0.000000085 14 6 0.000000617 0.000001016 -0.000003111 15 6 0.000000587 -0.000000879 -0.000001780 16 6 0.000000240 -0.000001752 -0.000000523 17 6 -0.000000051 0.000001410 0.000000226 18 6 0.000000191 -0.000000722 -0.000001577 19 6 0.000000422 -0.000001697 -0.000000592 20 6 -0.000000111 0.000001522 -0.000000034 21 6 -0.000000629 -0.000002680 0.000003652 22 6 0.000000488 -0.000002362 -0.000001531 23 6 0.000000021 -0.000000069 -0.000000401 24 6 0.000000212 0.000000502 -0.000001037 25 6 -0.000001089 -0.000000262 0.000005363 26 6 0.000000287 -0.000000182 -0.000000952 27 6 0.000000061 0.000002358 -0.000000721 28 6 0.000000151 0.000000979 -0.000000858 29 6 -0.000000048 0.000003421 -0.000000094 30 6 -0.000000047 0.000002784 -0.000000450 31 6 -0.000000665 0.000003781 0.000000285 32 1 0.000000653 -0.000001806 -0.000002404 33 1 -0.000000237 -0.000001606 0.000001648 34 1 0.000000049 -0.000003141 0.000000767 35 1 0.000000409 0.000002189 -0.000002573 36 1 0.000000611 0.000001340 -0.000003174 37 1 0.000000903 0.000000733 -0.000004421 38 1 -0.000000516 0.000001450 0.000001914 39 1 -0.000000280 0.000002611 0.000000461 40 1 0.000000395 -0.000002923 -0.000001028 41 1 -0.000000246 0.000002772 0.000000213 42 1 -0.000000312 -0.000004142 0.000002987 43 1 0.000000632 -0.000003390 -0.000001620 44 1 -0.000001356 0.000000420 0.000006188 45 1 0.000000389 -0.000001584 -0.000001314 46 1 -0.000000057 0.000002832 -0.000000520 47 1 0.000000109 0.000000381 -0.000000688 48 1 -0.000000362 0.000004818 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 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 0.000000360 RMS 0.000000067 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.73D-12 DEPred=-9.72D-12 R= 2.81D-01 Trust test= 2.81D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.73819093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30159 0.69841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 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0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.596256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564375 2.599743 2 9 0 -3.557550 -0.955314 1.729925 3 9 0 -6.923244 -0.957191 -1.512705 4 8 0 -0.782806 0.323105 -1.210243 5 7 0 -2.190555 1.985936 0.815608 6 7 0 1.565211 -1.041312 0.233663 7 7 0 -1.982728 2.729270 -0.292237 8 7 0 -3.806395 3.454603 0.811089 9 7 0 8.667105 0.760877 -1.745551 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863007 -1.542942 0.272739 12 6 0 -1.380973 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774513 -2.470668 -0.935656 15 6 0 0.493458 -1.360921 0.887017 16 6 0 -3.929609 -0.773160 0.442976 17 6 0 -3.407211 -0.213258 -1.795954 18 6 0 2.658376 -0.932553 1.061914 19 6 0 -5.260544 -0.969105 0.133823 20 6 0 -4.733948 -0.399371 -2.159469 21 6 0 -3.286358 2.421587 1.449622 22 6 0 2.399050 -1.179720 2.382771 23 6 0 -5.637135 -0.774503 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976785 3.597030 -0.247055 26 6 0 5.120953 -0.528521 1.253779 27 6 0 4.037090 -0.265675 -0.881603 28 6 0 6.333032 -0.185147 0.687672 29 6 0 5.244469 0.078320 -1.459411 30 6 0 6.401147 0.120762 -0.675782 31 6 0 7.651176 0.474068 -1.265735 32 1 0 -1.516318 -1.984651 1.025791 33 1 0 -0.338654 1.115814 1.145266 34 1 0 -1.705263 0.377012 1.998952 35 1 0 -0.101528 -2.047636 -1.677066 36 1 0 -1.756192 -2.607058 -1.386142 37 1 0 -0.393820 -3.444336 -0.632726 38 1 0 -1.026855 1.259213 -1.300684 39 1 0 -2.679467 0.074670 -2.539641 40 1 0 -5.971752 -1.258842 0.891603 41 1 0 -5.066912 -0.258235 -3.176689 42 1 0 -3.653783 1.967927 2.354811 43 1 0 3.073763 -1.158459 3.221039 44 1 0 -3.098800 4.356371 -1.001093 45 1 0 5.085979 -0.768451 2.306851 46 1 0 3.137381 -0.300088 -1.477297 47 1 0 7.227808 -0.154506 1.292082 48 1 0 5.298371 0.314763 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858875 7 N 5.852258 4.488358 6.283966 2.841158 1.350206 8 N 7.008599 4.511491 5.880366 4.799391 2.183562 9 N 9.328481 12.824447 15.686458 9.475179 11.222704 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664836 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785892 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066798 5.110369 6.666152 25 C 6.972015 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702028 12.365269 6.453761 7.744200 27 C 4.963143 8.060660 11.000245 4.866832 6.836215 28 C 6.063410 9.975122 13.459813 7.382110 8.796675 29 C 6.277319 9.418907 12.211813 6.037387 8.005891 30 C 6.748412 10.301506 13.394097 7.206648 8.917425 31 C 8.171194 11.689853 14.646611 8.435516 10.172384 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910275 2.510474 5.181424 36 H 4.820698 3.960179 5.425541 3.092616 5.111943 37 H 3.909473 4.667605 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990833 5.848364 4.863904 2.123796 43 H 2.442501 6.799927 11.062955 6.058417 6.586832 44 H 7.925240 5.990235 6.566739 4.655621 3.121582 45 H 4.421343 8.664777 12.603415 6.928498 7.922020 46 H 4.892426 7.452361 10.082123 3.978385 6.234598 47 H 6.760321 10.823906 14.448647 8.405930 9.670267 48 H 7.097917 9.901315 12.328208 6.218992 8.363678 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927289 13.014637 0.000000 10 C 3.206184 2.955332 4.401940 10.344253 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578352 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281026 4.147212 11.760415 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245548 12.877117 2.557947 17 C 5.434152 3.598442 4.517657 12.113653 2.540579 18 C 1.375804 6.064859 7.816861 6.845027 4.389816 19 C 6.826868 4.960199 4.705575 14.159954 3.846170 20 C 6.768942 4.565540 4.953554 13.457553 3.829731 21 C 6.083416 2.197314 1.321092 12.484085 3.520770 22 C 2.309352 6.452584 7.902828 7.752256 4.739253 23 C 7.345177 5.140466 5.021249 14.397404 4.310279 24 C 2.448508 6.838687 8.751100 5.378752 5.505910 25 C 6.509611 1.320303 1.352112 12.077642 4.057655 26 C 3.734554 7.966533 9.785642 4.820137 6.773421 27 C 2.820570 6.749463 8.844542 4.820504 5.594724 28 C 4.865311 8.865998 10.773625 3.501919 7.877851 29 C 4.202025 7.786027 9.923336 3.501742 6.886309 30 C 5.056064 8.788674 10.840628 2.586256 7.930888 31 C 6.448530 9.942120 12.019681 1.159566 9.250676 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018098 2.715259 4.196050 9.465015 2.150614 34 H 3.977925 3.295398 3.911182 11.034250 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219155 6.383884 7.831069 10.050998 3.485419 38 H 3.790177 2.022802 4.123732 9.716949 1.926986 39 H 5.191717 3.547277 4.890942 11.395006 2.708223 40 H 7.568753 5.763577 5.187661 15.010995 4.704393 41 H 7.498585 5.172759 5.592535 13.845937 4.699424 42 H 6.386916 3.221634 2.148621 13.041251 3.915789 43 H 3.348711 7.281871 8.626980 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325515 4.891234 45 H 4.094920 8.303971 9.957199 5.620078 7.044811 46 H 2.438957 6.066044 8.218907 5.636973 4.839097 47 H 5.828522 9.780603 11.619408 3.483780 8.844217 48 H 4.828578 7.985767 10.188209 3.483552 7.230015 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544374 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641919 8.275843 6.581951 4.716049 27 C 5.193733 5.855757 7.017968 5.293055 4.109125 28 C 7.334763 7.787337 9.377851 7.640419 5.960101 29 C 6.552106 7.126275 8.283909 6.557424 5.490833 30 C 7.512359 8.003374 9.385781 7.633685 6.287966 31 C 8.884061 9.332902 10.683618 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758295 6.230450 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334657 6.773549 8.533609 6.910627 4.843367 46 H 4.539869 5.300305 6.186470 4.506407 3.702117 47 H 8.272127 8.666205 10.353240 8.623489 6.853538 48 H 7.012098 7.590886 8.540868 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836697 4.138300 4.804046 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135535 7.347487 5.119591 4.766149 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091993 7.500426 2.474437 9.379334 8.864644 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407859 8.663132 3.750576 10.676647 10.014344 30 C 10.429538 9.877765 4.258803 11.740457 11.245542 31 C 11.772420 11.092407 5.685472 13.067289 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631108 5.440120 5.704005 34 H 2.948164 4.200757 4.651273 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381212 2.936679 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695446 7.065955 4.017540 5.210526 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648487 8.085406 5.858487 5.160681 45 H 9.206242 9.448573 2.733141 10.574160 10.794221 46 H 7.338501 6.552920 2.660273 8.577204 7.901458 47 H 11.206769 11.074432 4.640910 12.568376 12.452179 48 H 9.750500 8.750941 4.615154 10.960859 10.063887 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896514 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202265 8.122714 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211191 27 C 8.141798 3.764942 9.692281 1.398723 8.032284 28 C 9.995414 4.397584 12.129768 2.417553 10.092139 29 C 9.312808 4.943828 10.918474 2.418304 9.024420 30 C 10.181301 5.202190 12.082173 2.792497 10.010688 31 C 11.436593 6.605410 13.347097 4.219186 11.124036 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662183 3.880042 34 H 2.642331 4.406372 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494174 36 H 5.972455 5.788612 4.296659 6.344203 6.424801 37 H 6.863818 4.692742 5.909573 5.329489 7.510079 38 H 3.744416 5.590443 5.040293 5.599660 3.221452 39 H 4.668035 7.182964 3.362981 7.318979 4.213238 40 H 4.590020 8.502950 2.156412 9.959695 5.817719 41 H 5.635119 9.354000 2.137026 9.740813 5.273941 42 H 1.077115 6.822408 4.895917 8.238594 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441060 44 H 3.128030 8.504422 5.727308 8.732720 1.077061 45 H 9.000401 2.719282 11.276683 2.156618 9.517775 46 H 7.565632 4.027282 8.792261 2.139469 7.354186 47 H 10.826299 5.055449 13.115513 3.397027 10.980741 48 H 9.686707 5.882198 11.069725 3.398080 9.185987 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702887 5.016357 6.812730 6.247559 7.052040 34 H 6.926218 6.456412 8.163924 7.768414 8.540126 35 H 6.178339 4.575620 7.103831 5.757321 6.927432 36 H 7.654060 6.268871 8.694936 7.498392 8.630632 37 H 6.517178 5.458827 7.590541 6.699464 7.673550 38 H 6.893244 5.305133 7.759360 6.383511 7.540675 39 H 8.694850 6.926547 9.576439 7.997229 9.270040 40 H 11.122618 10.213106 12.353223 11.537715 12.547854 41 H 11.112817 9.388840 12.037332 10.458819 11.743703 42 H 9.189152 8.637875 10.351404 9.863965 10.662933 43 H 2.908251 4.307753 4.241241 5.305488 5.281393 44 H 9.823999 8.502853 10.603621 9.387328 10.406499 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370314 3.318742 0.000000 34 H 9.910124 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970873 2.478177 4.894821 4.821650 1.768291 38 H 8.713547 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278553 4.487976 4.651807 3.448766 40 H 13.901124 4.516159 6.118425 4.701613 6.455988 41 H 12.881684 5.766113 6.551620 6.204150 5.486881 42 H 11.964200 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596275 5.166261 5.904621 44 H 11.432599 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858872 6.894045 6.664694 46 H 4.584586 5.546180 4.578802 5.999497 3.685697 47 H 2.667728 8.937566 7.673761 8.976743 8.131356 48 H 2.667347 8.015276 6.767183 8.330980 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337544 4.233910 43 H 6.830302 5.665763 6.565530 8.234421 9.341182 44 H 7.102126 8.264602 3.738329 4.569019 6.585345 45 H 7.989617 6.769762 7.381902 9.192470 11.158711 46 H 5.410867 4.803017 4.450109 5.924925 9.460824 47 H 9.690209 8.521565 8.767011 10.624910 13.251728 48 H 7.718283 7.075611 6.509088 7.981497 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468205 4.156292 9.291948 0.000000 45 H 11.550357 9.158249 2.244295 10.207689 0.000000 46 H 8.378550 8.120889 4.776527 7.797393 4.282076 47 H 13.082080 11.137465 4.688804 11.499804 2.448288 48 H 10.402354 10.322877 6.323707 9.440896 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006067508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607906042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2599 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000705 -0.000003240 -0.000002061 2 9 0.000000418 -0.000003344 -0.000000770 3 9 0.000000136 0.000000014 -0.000000516 4 8 -0.000000243 0.000001386 0.000000633 5 7 -0.000000424 -0.000001680 0.000002809 6 7 0.000000324 0.000000154 -0.000001479 7 7 -0.000000940 -0.000000203 0.000004015 8 7 -0.000001022 -0.000002084 0.000005016 9 7 -0.000000385 0.000004829 0.000000365 10 6 0.000000034 -0.000000267 0.000000032 11 6 0.000000461 -0.000000615 -0.000001866 12 6 -0.000000193 -0.000001792 0.000001349 13 6 0.000000094 -0.000000205 -0.000000157 14 6 0.000000598 0.000001012 -0.000003091 15 6 0.000000329 -0.000001080 -0.000001638 16 6 0.000000207 -0.000001734 -0.000000559 17 6 -0.000000170 0.000001400 0.000000114 18 6 0.000000419 -0.000000662 -0.000001206 19 6 0.000000213 -0.000001703 -0.000000721 20 6 -0.000000109 0.000001494 0.000000060 21 6 -0.000000583 -0.000002946 0.000003720 22 6 0.000000503 -0.000002484 -0.000001695 23 6 0.000000110 -0.000000046 -0.000000427 24 6 0.000000169 0.000000485 -0.000000951 25 6 -0.000000973 -0.000000612 0.000005190 26 6 0.000000253 -0.000000203 -0.000001049 27 6 -0.000000056 0.000002337 -0.000000576 28 6 0.000000066 0.000000892 -0.000000687 29 6 -0.000000162 0.000003474 -0.000000254 30 6 -0.000000070 0.000002745 -0.000000240 31 6 -0.000000316 0.000003877 0.000000089 32 1 0.000000633 -0.000001813 -0.000002373 33 1 -0.000000257 -0.000001635 0.000001648 34 1 0.000000040 -0.000003167 0.000000797 35 1 0.000000416 0.000002202 -0.000002592 36 1 0.000000597 0.000001335 -0.000003185 37 1 0.000000911 0.000000720 -0.000004420 38 1 -0.000000505 0.000001426 0.000001902 39 1 -0.000000276 0.000002598 0.000000478 40 1 0.000000419 -0.000002915 -0.000001007 41 1 -0.000000229 0.000002760 0.000000250 42 1 -0.000000410 -0.000004215 0.000003128 43 1 0.000000573 -0.000003412 -0.000001714 44 1 -0.000001387 0.000000439 0.000006213 45 1 0.000000399 -0.000001627 -0.000001358 46 1 -0.000000087 0.000002882 -0.000000560 47 1 0.000000122 0.000000341 -0.000000727 48 1 -0.000000352 0.000004887 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 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 0.000000103 RMS 0.000000028 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 8.19D-12 DEPred=-2.60D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.45286918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68097 0.31903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.740777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564376 2.599744 2 9 0 -3.557550 -0.955311 1.729926 3 9 0 -6.923244 -0.957192 -1.512704 4 8 0 -0.782805 0.323102 -1.210244 5 7 0 -2.190553 1.985936 0.815605 6 7 0 1.565211 -1.041312 0.233665 7 7 0 -1.982727 2.729268 -0.292241 8 7 0 -3.806393 3.454605 0.811084 9 7 0 8.667102 0.760883 -1.745552 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542943 0.272741 12 6 0 -1.380972 0.814009 1.059728 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470671 -0.935653 15 6 0 0.493458 -1.360921 0.887019 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213261 -1.795954 18 6 0 2.658375 -0.932554 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399374 -2.159470 21 6 0 -3.286356 2.421589 1.449618 22 6 0 2.399050 -1.179721 2.382772 23 6 0 -5.637135 -0.774503 -1.182900 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976783 3.597030 -0.247060 26 6 0 5.120955 -0.528532 1.253776 27 6 0 4.037086 -0.265662 -0.881600 28 6 0 6.333033 -0.185157 0.687669 29 6 0 5.244465 0.078334 -1.459407 30 6 0 6.401145 0.120765 -0.675782 31 6 0 7.651174 0.474073 -1.265735 32 1 0 -1.516319 -1.984650 1.025793 33 1 0 -0.338653 1.115815 1.145264 34 1 0 -1.705262 0.377014 1.998951 35 1 0 -0.101528 -2.047640 -1.677064 36 1 0 -1.756193 -2.607060 -1.386138 37 1 0 -0.393821 -3.444338 -0.632721 38 1 0 -1.026854 1.259210 -1.300686 39 1 0 -2.679466 0.074665 -2.539642 40 1 0 -5.971752 -1.258839 0.891604 41 1 0 -5.066911 -0.258239 -3.176689 42 1 0 -3.653782 1.967931 2.354808 43 1 0 3.073763 -1.158459 3.221041 44 1 0 -3.098798 4.356370 -1.001099 45 1 0 5.085984 -0.768474 2.306847 46 1 0 3.137375 -0.300067 -1.477290 47 1 0 7.227811 -0.154526 1.292077 48 1 0 5.298364 0.314787 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941211 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075659 4.858874 7 N 5.852260 4.488357 6.283966 2.841158 1.350206 8 N 7.008602 4.511490 5.880366 4.799392 2.183562 9 N 9.328481 12.824445 15.686455 9.475175 11.222698 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543378 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785895 3.399348 5.780870 4.212633 1.338862 22 C 1.710311 5.996471 10.105910 5.029159 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066797 5.110368 6.666150 25 C 6.972018 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702029 12.365269 6.453763 7.744205 27 C 4.963143 8.060656 11.000242 4.866826 6.836204 28 C 6.063410 9.975123 13.459813 7.382110 8.796678 29 C 6.277319 9.418903 12.211809 6.037381 8.005881 30 C 6.748412 10.301504 13.394095 7.206645 8.917420 31 C 8.171193 11.689851 14.646609 8.435512 10.172379 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184692 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910274 2.510474 5.181424 36 H 4.820698 3.960179 5.425541 3.092616 5.111943 37 H 3.909472 4.667606 7.042274 3.831247 5.900320 38 H 5.131435 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648166 2.990832 5.848365 4.863904 2.123796 43 H 2.442501 6.799927 11.062956 6.058417 6.586833 44 H 7.925243 5.990234 6.566739 4.655622 3.121582 45 H 4.421344 8.664781 12.603417 6.928502 7.922031 46 H 4.892425 7.452356 10.082118 3.978374 6.234581 47 H 6.760321 10.823908 14.448647 8.405932 9.670273 48 H 7.097917 9.901310 12.328203 6.218983 8.363663 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927283 13.014630 0.000000 10 C 3.206183 2.955332 4.401940 10.344250 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432460 1.543457 13 C 4.636147 3.281026 4.147212 11.760413 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245547 12.877115 2.557947 17 C 5.434151 3.598442 4.517658 12.113650 2.540579 18 C 1.375804 6.064859 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705575 14.159952 3.846170 20 C 6.768942 4.565541 4.953554 13.457550 3.829731 21 C 6.083414 2.197314 1.321092 12.484079 3.520770 22 C 2.309352 6.452586 7.902829 7.752256 4.739254 23 C 7.345177 5.140465 5.021249 14.397401 4.310279 24 C 2.448508 6.838685 8.751098 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077635 4.057655 26 C 3.734553 7.966538 9.785648 4.820137 6.773422 27 C 2.820570 6.749451 8.844531 4.820504 5.594720 28 C 4.865311 8.866000 10.773628 3.501919 7.877851 29 C 4.202024 7.786015 9.923324 3.501742 6.886304 30 C 5.056063 8.788669 10.840623 2.586256 7.930886 31 C 6.448530 9.942114 12.019675 1.159566 9.250674 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018097 2.715259 4.196050 9.465010 2.150614 34 H 3.977924 3.295398 3.911182 11.034246 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790176 2.022802 4.123733 9.716945 1.926986 39 H 5.191716 3.547277 4.890943 11.395002 2.708223 40 H 7.568752 5.763576 5.187660 15.010993 4.704393 41 H 7.498584 5.172759 5.592536 13.845934 4.699424 42 H 6.386914 3.221634 2.148621 13.041246 3.915789 43 H 3.348711 7.281872 8.626981 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325508 4.891234 45 H 4.094919 8.303983 9.957212 5.620078 7.044815 46 H 2.438957 6.066024 8.218888 5.636973 4.839089 47 H 5.828522 9.780610 11.619416 3.483780 8.844219 48 H 4.828578 7.985749 10.188190 3.483552 7.230009 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544372 6.993958 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148110 6.641922 8.275844 6.581949 4.716049 27 C 5.193733 5.855749 7.017964 5.293059 4.109125 28 C 7.334763 7.787339 9.377852 7.640417 5.960101 29 C 6.552106 7.126267 8.283905 6.557426 5.490832 30 C 7.512358 8.003370 9.385779 7.633685 6.287966 31 C 8.884061 9.332899 10.683615 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897201 2.125170 3.560949 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329782 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334657 6.773557 8.533612 6.910622 4.843367 46 H 4.539869 5.300291 6.186464 4.506414 3.702117 47 H 8.272127 8.666210 10.353241 8.623485 6.853537 48 H 7.012097 7.590874 8.540862 6.864699 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182198 6.836697 4.138300 4.804047 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525768 4.135536 7.347486 5.119591 4.766149 26 C 9.090102 9.062553 2.502867 10.451025 10.430054 27 C 8.091989 7.500422 2.474437 9.379330 8.864640 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407855 8.663127 3.750576 10.676644 10.014340 30 C 10.429536 9.877763 4.258803 11.740455 11.245540 31 C 11.772418 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200757 4.651272 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381212 2.936679 5.318398 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353320 4.695447 7.065954 4.017540 5.210527 43 H 7.544092 8.250252 2.210294 8.889738 9.512436 44 H 5.393299 4.648488 8.085406 5.858487 5.160682 45 H 9.206245 9.448576 2.733140 10.574163 10.794223 46 H 7.338495 6.552914 2.660272 8.577199 7.901452 47 H 11.206770 11.074433 4.640910 12.568377 12.452180 48 H 9.750495 8.750935 4.615154 10.960854 10.063881 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896512 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202266 8.122712 0.000000 26 C 8.912040 3.017854 11.033331 1.399103 9.211196 27 C 8.141787 3.764942 9.692277 1.398724 8.032271 28 C 9.995416 4.397585 12.129768 2.417553 10.092142 29 C 9.312797 4.943827 10.918470 2.418304 9.024407 30 C 10.181297 5.202190 12.082171 2.792497 10.010682 31 C 11.436587 6.605410 13.347095 4.219186 11.124029 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662181 3.880042 34 H 2.642331 4.406373 5.187464 5.937631 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494174 36 H 5.972456 5.788612 4.296659 6.344203 6.424801 37 H 6.863818 4.692741 5.909573 5.329490 7.510080 38 H 3.744416 5.590444 5.040293 5.599659 3.221452 39 H 4.668036 7.182964 3.362981 7.318977 4.213239 40 H 4.590019 8.502951 2.156413 9.959694 5.817719 41 H 5.635120 9.354000 2.137026 9.740812 5.273942 42 H 1.077115 6.822409 4.895918 8.238592 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727309 8.732718 1.077061 45 H 9.000412 2.719283 11.276685 2.156618 9.517787 46 H 7.565615 4.027282 8.792256 2.139469 7.354166 47 H 10.826306 5.055449 13.115514 3.397027 10.980749 48 H 9.686691 5.882198 11.069720 3.398080 9.185968 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702892 5.016348 6.812732 6.247550 7.052036 34 H 6.926221 6.456405 8.163926 7.768408 8.540123 35 H 6.178337 4.575624 7.103829 5.757324 6.927432 36 H 7.654057 6.268874 8.694934 7.498395 8.630632 37 H 6.517174 5.458833 7.590538 6.699470 7.673551 38 H 6.893247 5.305125 7.759361 6.383502 7.540672 39 H 8.694851 6.926542 9.576439 7.997224 9.270038 40 H 11.122620 10.213103 12.353223 11.537712 12.547852 41 H 11.112817 9.388836 12.037331 10.458815 11.743701 42 H 9.189157 8.637865 10.351406 9.863955 10.662929 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824005 8.502840 10.603624 9.387314 10.406493 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370309 3.318743 0.000000 34 H 9.910120 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713542 4.021779 2.544966 3.482256 3.454438 39 H 10.416548 4.278553 4.487976 4.651807 3.448765 40 H 13.901122 4.516159 6.118425 4.701613 6.455988 41 H 12.881681 5.766113 6.551621 6.204151 5.486881 42 H 11.964195 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596276 5.166262 5.904620 44 H 11.432592 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834514 5.858882 6.894053 6.664689 46 H 4.584586 5.546180 4.578786 5.999485 3.685704 47 H 2.667728 8.937565 7.673766 8.976748 8.131352 48 H 2.667347 8.015276 6.767170 8.330970 5.952927 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337545 4.233910 43 H 6.830301 5.665762 6.565530 8.234422 9.341183 44 H 7.102127 8.264602 3.738329 4.569021 6.585344 45 H 7.989613 6.769754 7.381908 9.192472 11.158713 46 H 5.410872 4.803029 4.450093 5.924918 9.460819 47 H 9.690206 8.521560 8.767015 10.624911 13.251730 48 H 7.718288 7.075621 6.509075 7.981490 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468206 4.156292 9.291949 0.000000 45 H 11.550359 9.158259 2.244297 10.207702 0.000000 46 H 8.378545 8.120874 4.776526 7.797372 4.282076 47 H 13.082080 11.137471 4.688805 11.499812 2.448288 48 H 10.402348 10.322862 6.323706 9.440875 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006996284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608834814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003231 -0.000002012 2 9 0.000000405 -0.000003339 -0.000000818 3 9 0.000000115 0.000000011 -0.000000525 4 8 -0.000000229 0.000001383 0.000000634 5 7 -0.000000516 -0.000001741 0.000002948 6 7 0.000000309 0.000000139 -0.000001375 7 7 -0.000000786 -0.000000130 0.000004004 8 7 -0.000000873 -0.000002093 0.000005126 9 7 -0.000000443 0.000004807 0.000000393 10 6 0.000000013 -0.000000287 0.000000022 11 6 0.000000442 -0.000000620 -0.000001845 12 6 -0.000000170 -0.000001814 0.000001337 13 6 0.000000045 -0.000000213 -0.000000127 14 6 0.000000599 0.000001016 -0.000003091 15 6 0.000000447 -0.000001062 -0.000001735 16 6 0.000000230 -0.000001730 -0.000000553 17 6 -0.000000129 0.000001404 0.000000148 18 6 0.000000347 -0.000000629 -0.000001354 19 6 0.000000262 -0.000001704 -0.000000691 20 6 -0.000000107 0.000001504 0.000000024 21 6 -0.000000644 -0.000002914 0.000003611 22 6 0.000000543 -0.000002506 -0.000001684 23 6 0.000000088 -0.000000057 -0.000000399 24 6 0.000000167 0.000000493 -0.000000977 25 6 -0.000001189 -0.000000642 0.000005125 26 6 0.000000197 -0.000000200 -0.000001037 27 6 -0.000000054 0.000002318 -0.000000549 28 6 0.000000070 0.000000886 -0.000000579 29 6 -0.000000277 0.000003438 -0.000000282 30 6 -0.000000170 0.000002724 -0.000000245 31 6 -0.000000079 0.000003946 -0.000000016 32 1 0.000000633 -0.000001810 -0.000002377 33 1 -0.000000246 -0.000001632 0.000001649 34 1 0.000000038 -0.000003161 0.000000788 35 1 0.000000414 0.000002199 -0.000002588 36 1 0.000000600 0.000001333 -0.000003186 37 1 0.000000909 0.000000723 -0.000004421 38 1 -0.000000506 0.000001429 0.000001899 39 1 -0.000000276 0.000002605 0.000000471 40 1 0.000000415 -0.000002918 -0.000001013 41 1 -0.000000237 0.000002764 0.000000239 42 1 -0.000000389 -0.000004201 0.000003085 43 1 0.000000593 -0.000003413 -0.000001685 44 1 -0.000001369 0.000000431 0.000006220 45 1 0.000000403 -0.000001603 -0.000001350 46 1 -0.000000059 0.000002863 -0.000000548 47 1 0.000000149 0.000000368 -0.000000716 48 1 -0.000000331 0.000004868 0.000000058 ------------------------------------------------------------------- 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 0.000000182 RMS 0.000000019 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.09D-11 DEPred=-3.74D-12 R=-8.27D+00 Trust test=-8.27D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.13292550D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 -0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 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0.00000 0.00000 3.13888 D30 -0.92532 -0.00000 0.00000 0.00000 0.00000 -0.92532 D31 1.22948 0.00000 0.00000 0.00000 0.00000 1.22948 D32 -3.00431 -0.00000 0.00000 0.00000 0.00000 -3.00431 D33 -2.98647 -0.00000 0.00000 0.00000 0.00000 -2.98647 D34 -0.83168 0.00000 0.00000 0.00000 0.00000 -0.83168 D35 1.21772 -0.00000 0.00000 0.00000 0.00000 1.21772 D36 1.16954 -0.00000 0.00000 0.00000 0.00000 1.16954 D37 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D38 -0.90945 -0.00000 0.00000 0.00000 0.00000 -0.90945 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89834 0.00000 0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 -0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04003 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93773 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 0.00000 -0.00000 -0.00000 2.20355 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04235 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 -0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84479 -0.00000 0.00000 -0.00000 -0.00000 1.84479 D64 -1.29078 -0.00000 0.00000 -0.00000 -0.00000 -1.29078 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27494 D66 0.87268 -0.00000 0.00000 -0.00000 -0.00000 0.87268 D67 -0.18641 -0.00000 0.00000 -0.00000 -0.00000 -0.18641 D68 2.96121 0.00000 0.00000 -0.00000 -0.00000 2.96120 D69 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13567 -0.00000 0.00000 0.00000 0.00000 -3.13567 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13625 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07020 -0.00000 0.00000 -0.00002 -0.00002 -3.07022 D90 0.07109 -0.00000 0.00000 -0.00002 -0.00002 0.07107 D91 0.07337 -0.00000 0.00000 -0.00002 -0.00002 0.07335 D92 -3.06852 -0.00000 0.00000 -0.00002 -0.00002 -3.06854 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.021013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564375 2.599741 2 9 0 -3.557550 -0.955317 1.729924 3 9 0 -6.923245 -0.957190 -1.512704 4 8 0 -0.782806 0.323107 -1.210243 5 7 0 -2.190555 1.985935 0.815610 6 7 0 1.565212 -1.041312 0.233661 7 7 0 -1.982729 2.729271 -0.292233 8 7 0 -3.806396 3.454602 0.811093 9 7 0 8.667107 0.760874 -1.745550 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863006 -1.542942 0.272737 12 6 0 -1.380973 0.814008 1.059731 13 6 0 -2.968604 -0.394064 -0.487073 14 6 0 -0.774512 -2.470666 -0.935660 15 6 0 0.493458 -1.360921 0.887015 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407212 -0.213255 -1.795953 18 6 0 2.658376 -0.932553 1.061913 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733949 -0.399368 -2.159469 21 6 0 -3.286359 2.421585 1.449624 22 6 0 2.399050 -1.179720 2.382769 23 6 0 -5.637135 -0.774501 -1.182900 24 6 0 3.955789 -0.572924 0.480532 25 6 0 -2.976787 3.597030 -0.247051 26 6 0 5.120951 -0.528509 1.253781 27 6 0 4.037093 -0.265687 -0.881607 28 6 0 6.333030 -0.185136 0.687675 29 6 0 5.244473 0.078306 -1.459414 30 6 0 6.401149 0.120760 -0.675782 31 6 0 7.651178 0.474065 -1.265734 32 1 0 -1.516318 -1.984652 1.025788 33 1 0 -0.338654 1.115814 1.145267 34 1 0 -1.705263 0.377010 1.998952 35 1 0 -0.101527 -2.047633 -1.677069 36 1 0 -1.756192 -2.607055 -1.386146 37 1 0 -0.393820 -3.444335 -0.632731 38 1 0 -1.026855 1.259215 -1.300682 39 1 0 -2.679468 0.074674 -2.539640 40 1 0 -5.971751 -1.258845 0.891602 41 1 0 -5.066914 -0.258230 -3.176688 42 1 0 -3.653784 1.967924 2.354813 43 1 0 3.073762 -1.158460 3.221038 44 1 0 -3.098802 4.356372 -1.001088 45 1 0 5.085975 -0.768429 2.306856 46 1 0 3.137386 -0.300109 -1.477302 47 1 0 7.227804 -0.154486 1.292088 48 1 0 5.298377 0.314739 -2.512203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941207 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852256 4.488359 6.283967 2.841158 1.350206 8 N 7.008598 4.511492 5.880364 4.799391 2.183562 9 N 9.328481 12.824448 15.686460 9.475181 11.222707 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251758 9.921527 4.310581 5.664836 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399350 5.780869 4.212633 1.338862 22 C 1.710311 5.996469 10.105909 5.029158 5.791531 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066799 5.110370 6.666153 25 C 6.972014 4.996957 6.157705 4.057075 2.083995 26 C 4.692372 8.702026 12.365268 6.453760 7.744194 27 C 4.963144 8.060662 11.000248 4.866838 6.836223 28 C 6.063410 9.975121 13.459813 7.382109 8.796671 29 C 6.277320 9.418909 12.211816 6.037393 8.005900 30 C 6.748412 10.301506 13.394098 7.206650 8.917427 31 C 8.171194 11.689854 14.646614 8.435518 10.172387 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524694 2.072516 34 H 3.184688 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910276 2.510474 5.181425 36 H 4.820699 3.960179 5.425542 3.092616 5.111942 37 H 3.909475 4.667604 7.042274 3.831247 5.900320 38 H 5.131432 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329452 3.892257 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648162 2.990834 5.848363 4.863903 2.123796 43 H 2.442501 6.799925 11.062955 6.058416 6.586831 44 H 7.925239 5.990235 6.566738 4.655621 3.121582 45 H 4.421343 8.664773 12.603413 6.928494 7.922009 46 H 4.892426 7.452366 10.082128 3.978395 6.234613 47 H 6.760321 10.823903 14.448646 8.405928 9.670260 48 H 7.097918 9.901319 12.328213 6.219000 8.363692 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927293 13.014642 0.000000 10 C 3.206185 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281026 4.147212 11.760418 1.526419 14 C 2.980717 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074053 4.245548 12.877119 2.557947 17 C 5.434153 3.598442 4.517656 12.113656 2.540580 18 C 1.375804 6.064859 7.816861 6.845028 4.389816 19 C 6.826868 4.960200 4.705575 14.159956 3.846170 20 C 6.768943 4.565541 4.953552 13.457556 3.829731 21 C 6.083417 2.197314 1.321092 12.484089 3.520770 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140466 5.021248 14.397407 4.310279 24 C 2.448508 6.838688 8.751101 5.378752 5.505911 25 C 6.509612 1.320303 1.352112 12.077647 4.057655 26 C 3.734554 7.966527 9.785636 4.820137 6.773419 27 C 2.820570 6.749473 8.844552 4.820504 5.594729 28 C 4.865312 8.865993 10.773620 3.501919 7.877850 29 C 4.202025 7.786037 9.923347 3.501742 6.886313 30 C 5.056064 8.788677 10.840631 2.586256 7.930890 31 C 6.448530 9.942124 12.019685 1.159566 9.250678 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018099 2.715259 4.196050 9.465017 2.150614 34 H 3.977926 3.295398 3.911182 11.034252 2.194112 35 H 2.727928 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452002 6.765713 10.959803 2.750794 37 H 3.219155 6.383884 7.831068 10.050998 3.485419 38 H 3.790177 2.022802 4.123732 9.716952 1.926986 39 H 5.191718 3.547276 4.890940 11.395009 2.708223 40 H 7.568753 5.763578 5.187661 15.010997 4.704393 41 H 7.498586 5.172759 5.592533 13.845940 4.699424 42 H 6.386916 3.221634 2.148621 13.041254 3.915789 43 H 3.348711 7.281869 8.626978 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325520 4.891234 45 H 4.094921 8.303959 9.957187 5.620078 7.044808 46 H 2.438957 6.066062 8.218925 5.636973 4.839104 47 H 5.828522 9.780595 11.619400 3.483780 8.844215 48 H 4.828578 7.985783 10.188225 3.483552 7.230021 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581895 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641915 8.275841 6.581954 4.716049 27 C 5.193733 5.855764 7.017971 5.293052 4.109125 28 C 7.334764 7.787334 9.377851 7.640421 5.960102 29 C 6.552106 7.126281 8.283913 6.557421 5.490833 30 C 7.512359 8.003376 9.385783 7.633685 6.287966 31 C 8.884062 9.332905 10.683620 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758295 6.230450 5.516816 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334658 6.773540 8.533606 6.910632 4.843367 46 H 4.539869 5.300317 6.186476 4.506400 3.702117 47 H 8.272128 8.666200 10.353238 8.623492 6.853538 48 H 7.012098 7.590896 8.540874 6.864689 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182195 6.836697 4.138300 4.804044 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715280 1.466499 9.231358 9.083572 25 C 4.525769 4.135533 7.347487 5.119591 4.766147 26 C 9.090099 9.062551 2.502867 10.451023 10.430053 27 C 8.091996 7.500430 2.474437 9.379336 8.864648 28 C 10.282384 10.051941 3.768524 11.633243 11.429355 29 C 9.407862 8.663136 3.750577 10.676650 10.014348 30 C 10.429539 9.877768 4.258803 11.740458 11.245544 31 C 11.772422 11.092409 5.685472 13.067291 12.448013 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631107 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557750 3.782411 4.045058 5.572971 4.940528 36 H 3.381212 2.936680 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300787 5.513562 5.517198 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353319 4.695445 7.065955 4.017540 5.210525 43 H 7.544090 8.250251 2.210294 8.889737 9.512436 44 H 5.393299 4.648485 8.085406 5.858487 5.160679 45 H 9.206239 9.448571 2.733141 10.574157 10.794219 46 H 7.338506 6.552927 2.660273 8.577209 7.901463 47 H 11.206767 11.074431 4.640910 12.568374 12.452178 48 H 9.750505 8.750947 4.615154 10.960863 10.063893 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896514 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122715 0.000000 26 C 8.912030 3.017853 11.033329 1.399103 9.211185 27 C 8.141807 3.764943 9.692284 1.398723 8.032294 28 C 9.995410 4.397584 12.129768 2.417553 10.092135 29 C 9.312817 4.943828 10.918477 2.418304 9.024431 30 C 10.181304 5.202190 12.082175 2.792498 10.010691 31 C 11.436596 6.605410 13.347100 4.219186 11.124040 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780993 6.088313 4.662184 3.880042 34 H 2.642331 4.406371 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701581 4.826161 6.494173 36 H 5.972455 5.788613 4.296659 6.344202 6.424800 37 H 6.863818 4.692744 5.909573 5.329489 7.510079 38 H 3.744415 5.590442 5.040294 5.599661 3.221451 39 H 4.668034 7.182964 3.362981 7.318980 4.213236 40 H 4.590020 8.502949 2.156412 9.959695 5.817720 41 H 5.635117 9.354000 2.137026 9.740814 5.273939 42 H 1.077115 6.822407 4.895916 8.238595 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732721 1.077061 45 H 9.000390 2.719281 11.276681 2.156618 9.517762 46 H 7.565647 4.027283 8.792266 2.139469 7.354204 47 H 10.826291 5.055448 13.115512 3.397027 10.980733 48 H 9.686721 5.882198 11.069730 3.398080 9.186004 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367460 33 H 5.702882 5.016366 6.812726 6.247567 7.052042 34 H 6.926214 6.456418 8.163922 7.768420 8.540128 35 H 6.178341 4.575617 7.103833 5.757318 6.927431 36 H 7.654062 6.268868 8.694938 7.498389 8.630631 37 H 6.517182 5.458821 7.590544 6.699459 7.673549 38 H 6.893240 5.305141 7.759358 6.383518 7.540678 39 H 8.694850 6.926551 9.576440 7.997234 9.270043 40 H 11.122617 10.213109 12.353222 11.537718 12.547855 41 H 11.112817 9.388844 12.037332 10.458823 11.743706 42 H 9.189147 8.637883 10.351400 9.863973 10.662936 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823993 8.502864 10.603616 9.387340 10.406502 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318743 0.000000 34 H 9.910126 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713550 4.021779 2.544966 3.482256 3.454438 39 H 10.416555 4.278553 4.487976 4.651807 3.448767 40 H 13.901125 4.516158 6.118425 4.701613 6.455989 41 H 12.881687 5.766113 6.551620 6.204150 5.486883 42 H 11.964203 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596273 5.166260 5.904621 44 H 11.432603 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858862 6.894037 6.664698 46 H 4.584586 5.546179 4.578817 5.999507 3.685689 47 H 2.667728 8.937566 7.673754 8.976738 8.131358 48 H 2.667348 8.015276 6.767195 8.330988 5.952916 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977624 6.181688 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337543 4.233910 43 H 6.830302 5.665764 6.565529 8.234421 9.341181 44 H 7.102125 8.264601 3.738328 4.569017 6.585345 45 H 7.989622 6.769771 7.381894 9.192468 11.158708 46 H 5.410861 4.803007 4.450123 5.924932 9.460828 47 H 9.690212 8.521571 8.767006 10.624909 13.251726 48 H 7.718279 7.075603 6.509100 7.981503 11.877619 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468203 4.156292 9.291946 0.000000 45 H 11.550355 9.158238 2.244294 10.207676 0.000000 46 H 8.378556 8.120903 4.776528 7.797412 4.282076 47 H 13.082079 11.137458 4.688803 11.499795 2.448288 48 H 10.402360 10.322890 6.323708 9.440915 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005532827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607371359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2695 1877. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003232 -0.000002022 2 9 0.000000394 -0.000003335 -0.000000833 3 9 0.000000093 0.000000010 -0.000000538 4 8 -0.000000237 0.000001388 0.000000623 5 7 -0.000000592 -0.000001702 0.000003008 6 7 0.000000242 0.000000146 -0.000001422 7 7 -0.000000933 -0.000000287 0.000003875 8 7 -0.000001036 -0.000002287 0.000005035 9 7 -0.000000384 0.000004828 0.000000364 10 6 0.000000002 -0.000000291 0.000000049 11 6 0.000000457 -0.000000636 -0.000001861 12 6 -0.000000146 -0.000001821 0.000001360 13 6 0.000000032 -0.000000218 -0.000000122 14 6 0.000000601 0.000001031 -0.000003085 15 6 0.000000465 -0.000001052 -0.000001727 16 6 0.000000272 -0.000001711 -0.000000561 17 6 -0.000000114 0.000001399 0.000000168 18 6 0.000000324 -0.000000666 -0.000001342 19 6 0.000000246 -0.000001702 -0.000000697 20 6 -0.000000091 0.000001506 0.000000007 21 6 -0.000000509 -0.000002886 0.000003702 22 6 0.000000507 -0.000002511 -0.000001609 23 6 0.000000105 -0.000000061 -0.000000368 24 6 0.000000192 0.000000504 -0.000001004 25 6 -0.000000951 -0.000000388 0.000005229 26 6 0.000000278 -0.000000208 -0.000001017 27 6 -0.000000006 0.000002357 -0.000000610 28 6 0.000000098 0.000000914 -0.000000787 29 6 -0.000000085 0.000003477 -0.000000175 30 6 -0.000000092 0.000002758 -0.000000304 31 6 -0.000000435 0.000003839 0.000000156 32 1 0.000000635 -0.000001812 -0.000002369 33 1 -0.000000249 -0.000001630 0.000001648 34 1 0.000000046 -0.000003157 0.000000775 35 1 0.000000406 0.000002195 -0.000002584 36 1 0.000000603 0.000001332 -0.000003184 37 1 0.000000911 0.000000721 -0.000004424 38 1 -0.000000505 0.000001432 0.000001894 39 1 -0.000000274 0.000002600 0.000000466 40 1 0.000000418 -0.000002914 -0.000001009 41 1 -0.000000240 0.000002760 0.000000237 42 1 -0.000000384 -0.000004189 0.000003052 43 1 0.000000597 -0.000003413 -0.000001686 44 1 -0.000001387 0.000000446 0.000006193 45 1 0.000000397 -0.000001640 -0.000001344 46 1 -0.000000093 0.000002888 -0.000000545 47 1 0.000000124 0.000000330 -0.000000721 48 1 -0.000000358 0.000004889 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000158 RMS 0.000000036 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.32D-11 DEPred=-2.02D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.31822930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 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2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 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D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.501966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564381 2.599754 2 9 0 -3.557552 -0.955290 1.729931 3 9 0 -6.923242 -0.957195 -1.512702 4 8 0 -0.782801 0.323087 -1.210248 5 7 0 -2.190546 1.985939 0.815587 6 7 0 1.565208 -1.041312 0.233674 7 7 0 -1.982720 2.729261 -0.292265 8 7 0 -3.806378 3.454617 0.811062 9 7 0 8.667086 0.760914 -1.745553 10 6 0 -1.503990 -0.181542 -0.113309 11 6 0 -0.863009 -1.542947 0.272753 12 6 0 -1.380968 0.814013 1.059720 13 6 0 -2.968601 -0.394071 -0.487073 14 6 0 -0.774517 -2.470685 -0.935634 15 6 0 0.493456 -1.360924 0.887029 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407206 -0.213279 -1.795956 18 6 0 2.658374 -0.932558 1.061923 19 6 0 -5.260545 -0.969094 0.133828 20 6 0 -4.733943 -0.399392 -2.159471 21 6 0 -3.286344 2.421603 1.449602 22 6 0 2.399052 -1.179729 2.382779 23 6 0 -5.637133 -0.774507 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976771 3.597029 -0.247087 26 6 0 5.120965 -0.528597 1.253764 27 6 0 4.037065 -0.265591 -0.881580 28 6 0 6.333040 -0.185214 0.687655 29 6 0 5.244441 0.078414 -1.459389 30 6 0 6.401135 0.120781 -0.675780 31 6 0 7.651160 0.474097 -1.265735 32 1 0 -1.516322 -1.984646 1.025808 33 1 0 -0.338648 1.115816 1.145253 34 1 0 -1.705258 0.377025 1.998946 35 1 0 -0.101532 -2.047661 -1.677049 36 1 0 -1.756197 -2.607077 -1.386118 37 1 0 -0.393826 -3.444351 -0.632694 38 1 0 -1.026850 1.259193 -1.300698 39 1 0 -2.679460 0.074636 -2.539646 40 1 0 -5.971754 -1.258819 0.891611 41 1 0 -5.066906 -0.258268 -3.176693 42 1 0 -3.653769 1.967954 2.354796 43 1 0 3.073766 -1.158465 3.221046 44 1 0 -3.098785 4.356363 -1.001132 45 1 0 5.086007 -0.768600 2.306821 46 1 0 3.137343 -0.299947 -1.477257 47 1 0 7.227829 -0.154634 1.292049 48 1 0 5.298327 0.314923 -2.512162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666642 3.075653 4.858865 7 N 5.852273 4.488351 6.283963 2.841157 1.350206 8 N 7.008613 4.511487 5.880375 4.799394 2.183562 9 N 9.328481 12.824435 15.686442 9.475158 11.222670 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119179 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822541 14 C 3.954059 4.140887 6.358497 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210180 1.351978 3.580559 3.719852 3.282644 17 C 6.197017 3.606254 3.605018 2.741941 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520939 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785905 3.399345 5.780878 4.212636 1.338861 22 C 1.710311 5.996475 10.105912 5.029164 5.791542 23 C 7.462319 3.583561 1.340232 4.976946 4.846954 24 C 3.971400 7.626101 11.066793 5.110361 6.666140 25 C 6.972030 4.996951 6.157708 4.057078 2.083995 26 C 4.692374 8.702038 12.365273 6.453773 7.744230 27 C 4.963141 8.060638 11.000226 4.866793 6.836147 28 C 6.063411 9.975128 13.459813 7.382114 8.796693 29 C 6.277317 9.418885 12.211791 6.037349 8.005823 30 C 6.748412 10.301497 13.394085 7.206631 8.917398 31 C 8.171193 11.689842 14.646597 8.435496 10.172353 32 H 2.788438 2.392067 6.060897 3.296002 4.032904 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910272 2.510473 5.181423 36 H 4.820694 3.960182 5.425541 3.092618 5.111944 37 H 3.909463 4.667611 7.042275 3.831247 5.900320 38 H 5.131445 4.526932 6.302759 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573573 2.603272 5.817686 4.983148 41 H 8.298901 5.180632 2.589083 4.749571 5.408161 42 H 5.648175 2.990831 5.848376 4.863906 2.123795 43 H 2.442502 6.799933 11.062959 6.058422 6.586843 44 H 7.925255 5.990229 6.566740 4.655624 3.121583 45 H 4.421346 8.664801 12.603428 6.928525 7.922089 46 H 4.892421 7.452326 10.082094 3.978316 6.234486 47 H 6.760323 10.823920 14.448652 8.405945 9.670308 48 H 7.097915 9.901283 12.328178 6.218936 8.363578 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589600 10.927251 13.014592 0.000000 10 C 3.206178 2.955331 4.401943 10.344236 0.000000 11 C 2.479798 4.452500 5.824847 10.010197 1.553488 12 C 3.578342 2.420361 3.594056 10.432438 1.543457 13 C 4.636143 3.281023 4.147218 11.760399 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526144 16 C 5.505337 4.074046 4.245549 12.877103 2.557947 17 C 5.434146 3.598442 4.517669 12.113634 2.540579 18 C 1.375804 6.064858 7.816856 6.845027 4.389814 19 C 6.826865 4.960194 4.705579 14.159940 3.846170 20 C 6.768937 4.565540 4.953567 13.457534 3.829731 21 C 6.083406 2.197314 1.321092 12.484046 3.520773 22 C 2.309352 6.452596 7.902835 7.752256 4.739258 23 C 7.345174 5.140462 5.021258 14.397388 4.310279 24 C 2.448507 6.838676 8.751085 5.378752 5.505903 25 C 6.509602 1.320303 1.352112 12.077597 4.057657 26 C 3.734551 7.966567 9.785675 4.820137 6.773430 27 C 2.820569 6.749388 8.844465 4.820504 5.594693 28 C 4.865309 8.866018 10.773643 3.501918 7.877855 29 C 4.202024 7.785951 9.923256 3.501742 6.886278 30 C 5.056062 8.788645 10.840594 2.586256 7.930875 31 C 6.448528 9.942086 12.019641 1.159566 9.250661 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018087 2.715260 4.196049 9.464986 2.150613 34 H 3.977917 3.295398 3.911181 11.034228 2.194112 35 H 2.727933 5.317469 7.084606 9.207684 2.809728 36 H 4.013362 5.452003 6.765721 10.959808 2.750795 37 H 3.219161 6.383883 7.831072 10.051011 3.485419 38 H 3.790170 2.022801 4.123735 9.716922 1.926986 39 H 5.191710 3.547281 4.890956 11.394984 2.708223 40 H 7.568751 5.763570 5.187661 15.010983 4.704393 41 H 7.498579 5.172761 5.592551 13.845917 4.699423 42 H 6.386906 3.221634 2.148621 13.041215 3.915792 43 H 3.348711 7.281884 8.626988 7.722458 5.747012 44 H 7.239646 2.096558 2.144267 12.325467 4.891236 45 H 4.094916 8.304046 9.957276 5.620078 7.044836 46 H 2.438958 6.065917 8.218784 5.636973 4.839044 47 H 5.828519 9.780650 11.619456 3.483779 8.844230 48 H 4.828578 7.985651 10.188088 3.483552 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712490 4.803955 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432155 5.994423 5.376884 22 C 3.901946 4.473705 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544364 6.993953 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157109 26 C 6.148108 6.641941 8.275850 6.581936 4.716047 27 C 5.193731 5.855704 7.017941 5.293079 4.109124 28 C 7.334760 7.787349 9.377854 7.640407 5.960100 29 C 6.552104 7.126223 8.283882 6.557444 5.490831 30 C 7.512356 8.003353 9.385768 7.633689 6.287964 31 C 8.884058 9.332879 10.683603 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517171 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039862 3.415770 5.640808 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329789 7.130543 5.814567 3.485201 44 H 6.436097 4.443676 4.779940 7.212150 7.011185 45 H 6.334653 6.773602 8.533629 6.910596 4.843364 46 H 4.539868 5.300216 6.186427 4.506452 3.702116 47 H 8.272124 8.666235 10.353250 8.623468 6.853536 48 H 7.012096 7.590811 8.540829 6.864728 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410796 4.182207 6.836693 4.138304 4.804057 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715271 1.466499 9.231354 9.083564 25 C 4.525766 4.135542 7.347484 5.119590 4.766156 26 C 9.090109 9.062556 2.502867 10.451031 10.430057 27 C 8.091970 7.500399 2.474437 9.379313 8.864620 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407836 8.663103 3.750576 10.676626 10.014318 30 C 10.429527 9.877750 4.258802 11.740446 11.245528 31 C 11.772407 11.092389 5.685471 13.067276 12.447993 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234474 5.202710 35 H 4.557750 3.782404 4.045059 5.572970 4.940522 36 H 3.381214 2.936677 5.318398 4.156161 3.786677 37 H 4.560061 4.568749 4.300785 5.513566 5.517195 38 H 3.949285 2.842455 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353324 4.695457 7.065949 4.017547 5.210539 43 H 7.544096 8.250254 2.210294 8.889742 9.512438 44 H 5.393296 4.648494 8.085404 5.858484 5.160687 45 H 9.206262 9.448589 2.733140 10.574177 10.794234 46 H 7.338464 6.552878 2.660271 8.577172 7.901421 47 H 11.206780 11.074439 4.640910 12.568385 12.452184 48 H 9.750466 8.750900 4.615153 10.960827 10.063850 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761448 8.801052 0.000000 24 C 7.896500 2.531827 9.738158 0.000000 25 C 2.087154 7.657224 5.202268 8.122701 0.000000 26 C 8.912064 3.017857 11.033334 1.399102 9.211226 27 C 8.141728 3.764940 9.692259 1.398723 8.032204 28 C 9.995430 4.397587 12.129769 2.417553 10.092160 29 C 9.312736 4.943826 10.918451 2.418304 9.024337 30 C 10.181271 5.202190 12.082161 2.792497 10.010655 31 C 11.436557 6.605410 13.347083 4.219185 11.123996 32 H 4.767348 4.221305 4.829482 5.677520 5.908322 33 H 3.238306 3.781004 6.088313 4.662171 3.880042 34 H 2.642330 4.406379 5.187465 5.937624 4.126722 35 H 6.316114 4.846486 5.701578 4.826163 6.494175 36 H 5.972460 5.788609 4.296659 6.344204 6.424805 37 H 6.863821 4.692734 5.909574 5.329492 7.510081 38 H 3.744418 5.590451 5.040291 5.599652 3.221454 39 H 4.668047 7.182965 3.362981 7.318970 4.213249 40 H 4.590021 8.502954 2.156413 9.959692 5.817715 41 H 5.635132 9.354001 2.137026 9.740806 5.273951 42 H 1.077114 6.822414 4.895928 8.238580 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441071 44 H 3.128030 8.504433 5.727310 8.732707 1.077061 45 H 9.000471 2.719287 11.276697 2.156617 9.517854 46 H 7.565520 4.027278 8.792229 2.139469 7.354055 47 H 10.826341 5.055452 13.115520 3.397027 10.980791 48 H 9.686602 5.882196 11.069692 3.398080 9.185861 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702915 5.016293 6.812745 6.247499 7.052016 34 H 6.926238 6.456366 8.163936 7.768370 8.540108 35 H 6.178324 4.575645 7.103819 5.757342 6.927435 36 H 7.654046 6.268891 8.694925 7.498410 8.630635 37 H 6.517151 5.458869 7.590522 6.699503 7.673559 38 H 6.893265 5.305078 7.759371 6.383456 7.540654 39 H 8.694854 6.926517 9.576438 7.997198 9.270023 40 H 11.122626 10.213088 12.353226 11.537696 12.547844 41 H 11.112819 9.388817 12.037329 10.458793 11.743688 42 H 9.189178 8.637811 10.351418 9.863899 10.662905 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824036 8.502770 10.603644 9.387240 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910103 2.561286 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512884 1.770736 37 H 8.970885 2.478178 4.894820 4.821650 1.768291 38 H 8.713521 4.021779 2.544967 3.482257 3.454437 39 H 10.416532 4.278550 4.487977 4.651809 3.448758 40 H 13.901113 4.516160 6.118424 4.701613 6.455989 41 H 12.881666 5.766111 6.551622 6.204153 5.486875 42 H 11.964167 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596286 5.166269 5.904618 44 H 11.432556 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834509 5.858937 6.894094 6.664665 46 H 4.584586 5.546183 4.578696 5.999423 3.685747 47 H 2.667728 8.937562 7.673797 8.976771 8.131336 48 H 2.667347 8.015279 6.767097 8.330916 5.952956 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061802 4.609106 2.381027 0.000000 40 H 4.977627 6.181694 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556938 5.337555 4.233915 43 H 6.830299 5.665755 6.565539 8.234423 9.341187 44 H 7.102131 8.264605 3.738331 4.569031 6.585340 45 H 7.989590 6.769708 7.381948 9.192484 11.158728 46 H 5.410905 4.803094 4.450010 5.924878 9.460794 47 H 9.690190 8.521531 8.767039 10.624915 13.251738 48 H 7.718314 7.075672 6.509005 7.981452 11.877586 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392880 7.468910 0.000000 44 H 5.468215 4.156292 9.291960 0.000000 45 H 11.550368 9.158313 2.244307 10.207773 0.000000 46 H 8.378515 8.120788 4.776521 7.797257 4.282076 47 H 13.082083 11.137503 4.688811 11.499858 2.448289 48 H 10.402317 10.322781 6.323703 9.440760 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011062202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612900755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2439 919. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000684 -0.000003427 -0.000002038 2 9 0.000000402 -0.000003321 -0.000000856 3 9 0.000000158 0.000000012 -0.000000496 4 8 -0.000000201 0.000001329 0.000000662 5 7 -0.000000440 -0.000001725 0.000003016 6 7 0.000000371 0.000000061 -0.000001365 7 7 -0.000000670 -0.000000046 0.000003954 8 7 -0.000000938 -0.000002219 0.000005146 9 7 -0.000000367 0.000004829 0.000000346 10 6 0.000000043 -0.000000282 -0.000000065 11 6 0.000000397 -0.000000555 -0.000001824 12 6 -0.000000245 -0.000001837 0.000001273 13 6 0.000000021 -0.000000215 -0.000000136 14 6 0.000000617 0.000000992 -0.000003127 15 6 0.000000403 -0.000000940 -0.000001686 16 6 0.000000140 -0.000001789 -0.000000478 17 6 -0.000000129 0.000001411 0.000000134 18 6 0.000000323 -0.000000706 -0.000001395 19 6 0.000000379 -0.000001696 -0.000000627 20 6 -0.000000143 0.000001502 0.000000034 21 6 -0.000000742 -0.000002778 0.000003581 22 6 0.000000528 -0.000002343 -0.000001669 23 6 0.000000020 -0.000000049 -0.000000488 24 6 0.000000205 0.000000477 -0.000000952 25 6 -0.000001206 -0.000000677 0.000005187 26 6 0.000000200 -0.000000194 -0.000001021 27 6 -0.000000027 0.000002329 -0.000000625 28 6 0.000000098 0.000000902 -0.000000597 29 6 -0.000000247 0.000003429 -0.000000253 30 6 -0.000000120 0.000002747 -0.000000341 31 6 -0.000000293 0.000003886 0.000000108 32 1 0.000000641 -0.000001810 -0.000002399 33 1 -0.000000244 -0.000001621 0.000001646 34 1 0.000000044 -0.000003161 0.000000793 35 1 0.000000422 0.000002198 -0.000002579 36 1 0.000000600 0.000001341 -0.000003177 37 1 0.000000903 0.000000727 -0.000004411 38 1 -0.000000517 0.000001429 0.000001926 39 1 -0.000000281 0.000002604 0.000000474 40 1 0.000000393 -0.000002921 -0.000001026 41 1 -0.000000231 0.000002768 0.000000234 42 1 -0.000000352 -0.000004177 0.000003101 43 1 0.000000592 -0.000003385 -0.000001674 44 1 -0.000001354 0.000000406 0.000006231 45 1 0.000000409 -0.000001589 -0.000001355 46 1 -0.000000042 0.000002853 -0.000000536 47 1 0.000000135 0.000000378 -0.000000714 48 1 -0.000000337 0.000004853 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 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 0.000000153 RMS 0.000000038 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 5.32D-11 DEPred=-2.50D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.16756184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 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D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.730733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599744 2 9 0 -3.557550 -0.955313 1.729925 3 9 0 -6.923243 -0.957192 -1.512705 4 8 0 -0.782805 0.323105 -1.210242 5 7 0 -2.190554 1.985937 0.815608 6 7 0 1.565212 -1.041312 0.233664 7 7 0 -1.982726 2.729271 -0.292236 8 7 0 -3.806398 3.454600 0.811084 9 7 0 8.667104 0.760877 -1.745553 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272741 12 6 0 -1.380973 0.814010 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470669 -0.935654 15 6 0 0.493458 -1.360920 0.887019 16 6 0 -3.929609 -0.773160 0.442977 17 6 0 -3.407211 -0.213258 -1.795954 18 6 0 2.658376 -0.932553 1.061915 19 6 0 -5.260544 -0.969105 0.133823 20 6 0 -4.733947 -0.399371 -2.159469 21 6 0 -3.286361 2.421585 1.449618 22 6 0 2.399050 -1.179718 2.382772 23 6 0 -5.637134 -0.774503 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597029 -0.247057 26 6 0 5.120955 -0.528527 1.253777 27 6 0 4.037088 -0.265668 -0.881602 28 6 0 6.333033 -0.185153 0.687670 29 6 0 5.244467 0.078326 -1.459410 30 6 0 6.401147 0.120762 -0.675783 31 6 0 7.651176 0.474068 -1.265736 32 1 0 -1.516318 -1.984650 1.025792 33 1 0 -0.338654 1.115815 1.145266 34 1 0 -1.705263 0.377013 1.998952 35 1 0 -0.101526 -2.047637 -1.677064 36 1 0 -1.756192 -2.607057 -1.386141 37 1 0 -0.393821 -3.444337 -0.632723 38 1 0 -1.026853 1.259213 -1.300683 39 1 0 -2.679466 0.074669 -2.539641 40 1 0 -5.971752 -1.258842 0.891603 41 1 0 -5.066911 -0.258235 -3.176689 42 1 0 -3.653787 1.967925 2.354807 43 1 0 3.073763 -1.158455 3.221041 44 1 0 -3.098800 4.356370 -1.001096 45 1 0 5.085982 -0.768464 2.306849 46 1 0 3.137378 -0.300077 -1.477293 47 1 0 7.227810 -0.154518 1.292079 48 1 0 5.298368 0.314774 -2.512195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075659 4.858876 7 N 5.852258 4.488359 6.283969 2.841158 1.350206 8 N 7.008601 4.511489 5.880359 4.799390 2.183562 9 N 9.328481 12.824447 15.686456 9.475177 11.222703 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883948 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282649 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520934 2.334078 2.340035 4.850409 4.315315 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399347 5.780866 4.212632 1.338862 22 C 1.710311 5.996471 10.105910 5.029158 5.791532 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066798 5.110368 6.666152 25 C 6.972016 4.996956 6.157704 4.057075 2.083995 26 C 4.692372 8.702029 12.365269 6.453762 7.744204 27 C 4.963143 8.060658 11.000243 4.866829 6.836210 28 C 6.063410 9.975123 13.459813 7.382110 8.796678 29 C 6.277319 9.418905 12.211811 6.037384 8.005887 30 C 6.748412 10.301506 13.394096 7.206646 8.917424 31 C 8.171194 11.689853 14.646610 8.435514 10.172384 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236820 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910276 2.510474 5.181425 36 H 4.820699 3.960179 5.425541 3.092615 5.111942 37 H 3.909474 4.667604 7.042273 3.831247 5.900320 38 H 5.131433 4.526935 6.302763 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329452 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648166 2.990829 5.848359 4.863902 2.123795 43 H 2.442501 6.799927 11.062956 6.058416 6.586831 44 H 7.925241 5.990234 6.566738 4.655620 3.121582 45 H 4.421344 8.664780 12.603417 6.928500 7.922027 46 H 4.892426 7.452359 10.082120 3.978380 6.234590 47 H 6.760321 10.823908 14.448647 8.405932 9.670272 48 H 7.097917 9.901312 12.328206 6.218988 8.363672 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589602 10.927287 13.014638 0.000000 10 C 3.206184 2.955333 4.401938 10.344252 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432463 1.543457 13 C 4.636148 3.281028 4.147208 11.760414 1.526419 14 C 2.980717 5.377094 6.881296 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074054 4.245544 12.877116 2.557947 17 C 5.434152 3.598444 4.517652 12.113652 2.540580 18 C 1.375804 6.064858 7.816862 6.845027 4.389816 19 C 6.826868 4.960202 4.705570 14.159953 3.846170 20 C 6.768942 4.565543 4.953547 13.457551 3.829731 21 C 6.083417 2.197314 1.321092 12.484086 3.520769 22 C 2.309352 6.452583 7.902829 7.752256 4.739253 23 C 7.345177 5.140468 5.021243 14.397403 4.310279 24 C 2.448508 6.838687 8.751101 5.378752 5.505910 25 C 6.509611 1.320303 1.352112 12.077641 4.057654 26 C 3.734553 7.966536 9.785649 4.820137 6.773422 27 C 2.820570 6.749457 8.844539 4.820504 5.594722 28 C 4.865311 8.865999 10.773631 3.501919 7.877851 29 C 4.202025 7.786021 9.923333 3.501742 6.886307 30 C 5.056064 8.788672 10.840629 2.586256 7.930888 31 C 6.448530 9.942118 12.019682 1.159567 9.250676 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018099 2.715258 4.196051 9.465014 2.150614 34 H 3.977926 3.295398 3.911182 11.034250 2.194112 35 H 2.727927 5.317473 7.084601 9.207677 2.809730 36 H 4.013358 5.452003 6.765710 10.959802 2.750793 37 H 3.219156 6.383885 7.831066 10.050999 3.485419 38 H 3.790176 2.022802 4.123731 9.716947 1.926986 39 H 5.191717 3.547278 4.890937 11.395004 2.708223 40 H 7.568753 5.763579 5.187656 15.010994 4.704393 41 H 7.498585 5.172761 5.592529 13.845935 4.699424 42 H 6.386916 3.221634 2.148621 13.041253 3.915787 43 H 3.348711 7.281869 8.626980 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325514 4.891233 45 H 4.094920 8.303977 9.957209 5.620078 7.044814 46 H 2.438957 6.066034 8.218899 5.636973 4.839093 47 H 5.828522 9.780607 11.619417 3.483780 8.844219 48 H 4.828578 7.985759 10.188202 3.483552 7.230012 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432146 5.994419 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544374 6.993959 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148110 6.641922 8.275844 6.581949 4.716049 27 C 5.193733 5.855754 7.017966 5.293056 4.109125 28 C 7.334763 7.787339 9.377852 7.640417 5.960101 29 C 6.552106 7.126272 8.283907 6.557424 5.490833 30 C 7.512359 8.003373 9.385780 7.633684 6.287966 31 C 8.884061 9.332902 10.683617 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161256 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974765 42 H 4.944658 2.859096 3.758291 6.230447 5.516815 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011184 45 H 6.334657 6.773554 8.533611 6.910624 4.843367 46 H 4.539869 5.300299 6.186467 4.506410 3.702117 47 H 8.272127 8.666209 10.353241 8.623486 6.853538 48 H 7.012097 7.590881 8.540865 6.864695 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182193 6.836699 4.138296 4.804042 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525768 4.135533 7.347487 5.119590 4.766146 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091991 7.500424 2.474437 9.379332 8.864642 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407858 8.663129 3.750576 10.676646 10.014342 30 C 10.429537 9.877764 4.258803 11.740456 11.245541 31 C 11.772419 11.092405 5.685472 13.067288 12.448009 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202708 35 H 4.557750 3.782411 4.045056 5.572971 4.940528 36 H 3.381211 2.936679 5.318397 4.156159 3.786679 37 H 4.560056 4.568752 4.300787 5.513561 5.517197 38 H 3.949289 2.842457 4.895571 4.994732 4.151020 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353315 4.695441 7.065956 4.017535 5.210521 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393298 4.648485 8.085406 5.858486 5.160679 45 H 9.206244 9.448575 2.733141 10.574162 10.794223 46 H 7.338498 6.552917 2.660272 8.577201 7.901455 47 H 11.206770 11.074433 4.640910 12.568377 12.452180 48 H 9.750497 8.750938 4.615154 10.960856 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896515 2.531827 9.738163 0.000000 25 C 2.087154 7.657214 5.202264 8.122715 0.000000 26 C 8.912041 3.017854 11.033331 1.399103 9.211196 27 C 8.141795 3.764942 9.692279 1.398724 8.032279 28 C 9.995419 4.397585 12.129768 2.417553 10.092143 29 C 9.312805 4.943827 10.918472 2.418304 9.024415 30 C 10.181303 5.202190 12.082172 2.792497 10.010687 31 C 11.436594 6.605410 13.347096 4.219186 11.124035 32 H 4.767346 4.221306 4.829482 5.677521 5.908320 33 H 3.238308 3.780994 6.088313 4.662183 3.880042 34 H 2.642331 4.406372 5.187465 5.937633 4.126722 35 H 6.316111 4.846487 5.701581 4.826159 6.494174 36 H 5.972452 5.788613 4.296659 6.344202 6.424799 37 H 6.863816 4.692743 5.909572 5.329490 7.510078 38 H 3.744414 5.590441 5.040294 5.599659 3.221451 39 H 4.668032 7.182963 3.362981 7.318978 4.213236 40 H 4.590016 8.502951 2.156412 9.959695 5.817719 41 H 5.635115 9.354000 2.137026 9.740813 5.273939 42 H 1.077115 6.822410 4.895911 8.238596 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504422 5.727307 8.732720 1.077061 45 H 9.000411 2.719283 11.276685 2.156618 9.517783 46 H 7.565624 4.027282 8.792259 2.139469 7.354176 47 H 10.826307 5.055449 13.115514 3.397027 10.980748 48 H 9.686701 5.882198 11.069722 3.398080 9.185979 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702891 5.016354 6.812733 6.247556 7.052040 34 H 6.926221 6.456409 8.163927 7.768412 8.540126 35 H 6.178336 4.575620 7.103828 5.757321 6.927429 36 H 7.654058 6.268871 8.694934 7.498392 8.630630 37 H 6.517176 5.458830 7.590539 6.699467 7.673551 38 H 6.893245 5.305129 7.759360 6.383506 7.540673 39 H 8.694851 6.926545 9.576439 7.997227 9.270039 40 H 11.122620 10.213105 12.353223 11.537714 12.547853 41 H 11.112817 9.388838 12.037332 10.458817 11.743702 42 H 9.189159 8.637872 10.351409 9.863963 10.662935 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824004 8.502848 10.603625 9.387323 10.406498 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370313 3.318742 0.000000 34 H 9.910124 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502469 4.719874 4.512884 1.770736 37 H 8.970874 2.478176 4.894821 4.821650 1.768291 38 H 8.713544 4.021779 2.544965 3.482256 3.454439 39 H 10.416550 4.278553 4.487976 4.651807 3.448768 40 H 13.901124 4.516158 6.118426 4.701614 6.455989 41 H 12.881683 5.766113 6.551621 6.204151 5.486883 42 H 11.964201 4.685926 3.630315 2.540547 6.708150 43 H 6.614303 5.154664 4.596274 5.166261 5.904620 44 H 11.432598 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858879 6.894050 6.664690 46 H 4.584586 5.546180 4.578795 5.999492 3.685699 47 H 2.667728 8.937565 7.673766 8.976747 8.131352 48 H 2.667347 8.015276 6.767178 8.330976 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061805 4.609112 2.381027 0.000000 40 H 4.977624 6.181687 5.966468 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206932 6.988940 4.556935 5.337540 4.233905 43 H 6.830302 5.665765 6.565527 8.234421 9.341183 44 H 7.102124 8.264601 3.738328 4.569017 6.585344 45 H 7.989615 6.769758 7.381904 9.192471 11.158713 46 H 5.410868 4.803024 4.450100 5.924921 9.460821 47 H 9.690206 8.521563 8.767013 10.624911 13.251730 48 H 7.718284 7.075616 6.509082 7.981493 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392878 7.468905 0.000000 44 H 5.468203 4.156292 9.291947 0.000000 45 H 11.550358 9.158258 2.244297 10.207698 0.000000 46 H 8.378547 8.120883 4.776526 7.797383 4.282076 47 H 13.082080 11.137473 4.688805 11.499811 2.448288 48 H 10.402351 10.322872 6.323707 9.440887 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006877303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608715795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003075 -0.000002096 2 9 0.000000416 -0.000003360 -0.000000730 3 9 0.000000072 0.000000009 -0.000000545 4 8 -0.000000294 0.000001473 0.000000607 5 7 -0.000000412 -0.000001649 0.000002611 6 7 0.000000264 0.000000221 -0.000001523 7 7 -0.000001131 -0.000000357 0.000004260 8 7 -0.000001078 -0.000001812 0.000004974 9 7 -0.000000538 0.000004792 0.000000441 10 6 -0.000000039 -0.000000282 0.000000133 11 6 0.000000480 -0.000000622 -0.000001847 12 6 -0.000000185 -0.000001682 0.000001408 13 6 0.000000077 -0.000000221 -0.000000200 14 6 0.000000576 0.000001013 -0.000003054 15 6 0.000000289 -0.000001207 -0.000001644 16 6 0.000000345 -0.000001663 -0.000000691 17 6 -0.000000110 0.000001385 0.000000227 18 6 0.000000492 -0.000000600 -0.000001065 19 6 0.000000119 -0.000001712 -0.000000745 20 6 -0.000000066 0.000001500 0.000000035 21 6 -0.000000330 -0.000003223 0.000003730 22 6 0.000000506 -0.000002629 -0.000001722 23 6 0.000000172 -0.000000053 -0.000000350 24 6 0.000000108 0.000000489 -0.000000993 25 6 -0.000000872 -0.000000636 0.000005063 26 6 0.000000281 -0.000000209 -0.000001081 27 6 -0.000000089 0.000002338 -0.000000512 28 6 0.000000050 0.000000843 -0.000000573 29 6 -0.000000289 0.000003488 -0.000000331 30 6 -0.000000261 0.000002676 -0.000000060 31 6 0.000000180 0.000004014 -0.000000163 32 1 0.000000650 -0.000001810 -0.000002371 33 1 -0.000000282 -0.000001658 0.000001653 34 1 0.000000048 -0.000003167 0.000000781 35 1 0.000000422 0.000002208 -0.000002616 36 1 0.000000602 0.000001327 -0.000003194 37 1 0.000000920 0.000000709 -0.000004431 38 1 -0.000000478 0.000001399 0.000001868 39 1 -0.000000288 0.000002593 0.000000478 40 1 0.000000428 -0.000002912 -0.000000995 41 1 -0.000000243 0.000002755 0.000000247 42 1 -0.000000478 -0.000004237 0.000003173 43 1 0.000000569 -0.000003427 -0.000001738 44 1 -0.000001415 0.000000471 0.000006212 45 1 0.000000398 -0.000001652 -0.000001347 46 1 -0.000000102 0.000002903 -0.000000574 47 1 0.000000138 0.000000329 -0.000000753 48 1 -0.000000330 0.000004918 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 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 0.000000380 RMS 0.000000077 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -5.14D-11 DEPred=-1.73D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.07037649D-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: 0.33275 0.66725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 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-0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07021 0.00000 0.00004 0.00000 0.00004 -3.07017 D90 0.07109 0.00000 0.00004 0.00000 0.00004 0.07112 D91 0.07336 0.00000 0.00004 0.00000 0.00004 0.07341 D92 -3.06853 0.00000 0.00004 0.00000 0.00004 -3.06849 D93 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.738946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599751 2 9 0 -3.557552 -0.955298 1.729929 3 9 0 -6.923243 -0.957194 -1.512703 4 8 0 -0.782802 0.323092 -1.210246 5 7 0 -2.190548 1.985939 0.815594 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982721 2.729265 -0.292255 8 7 0 -3.806384 3.454611 0.811068 9 7 0 8.667091 0.760903 -1.745554 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542945 0.272749 12 6 0 -1.380969 0.814012 1.059724 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774515 -2.470680 -0.935640 15 6 0 0.493457 -1.360923 0.887026 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407208 -0.213271 -1.795955 18 6 0 2.658375 -0.932556 1.061921 19 6 0 -5.260545 -0.969098 0.133826 20 6 0 -4.733945 -0.399384 -2.159470 21 6 0 -3.286350 2.421597 1.449606 22 6 0 2.399052 -1.179725 2.382777 23 6 0 -5.637133 -0.774506 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976775 3.597028 -0.247078 26 6 0 5.120962 -0.528574 1.253768 27 6 0 4.037072 -0.265616 -0.881587 28 6 0 6.333038 -0.185194 0.687660 29 6 0 5.244449 0.078385 -1.459396 30 6 0 6.401139 0.120775 -0.675781 31 6 0 7.651165 0.474088 -1.265736 32 1 0 -1.516321 -1.984647 1.025803 33 1 0 -0.338649 1.115815 1.145258 34 1 0 -1.705260 0.377021 1.998949 35 1 0 -0.101529 -2.047654 -1.677053 36 1 0 -1.756195 -2.607070 -1.386126 37 1 0 -0.393825 -3.444346 -0.632703 38 1 0 -1.026850 1.259200 -1.300693 39 1 0 -2.679462 0.074648 -2.539644 40 1 0 -5.971753 -1.258827 0.891608 41 1 0 -5.066908 -0.258256 -3.176691 42 1 0 -3.653775 1.967944 2.354799 43 1 0 3.073765 -1.158462 3.221045 44 1 0 -3.098789 4.356365 -1.001122 45 1 0 5.085999 -0.768556 2.306830 46 1 0 3.137354 -0.299989 -1.477269 47 1 0 7.227823 -0.154596 1.292059 48 1 0 5.298340 0.314875 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941219 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858868 7 N 5.852268 4.488355 6.283966 2.841157 1.350206 8 N 7.008610 4.511488 5.880369 4.799392 2.183562 9 N 9.328481 12.824439 15.686446 9.475164 11.222679 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384911 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785902 3.399346 5.780873 4.212634 1.338862 22 C 1.710311 5.996474 10.105912 5.029162 5.791538 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110363 6.666143 25 C 6.972026 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702035 12.365272 6.453769 7.744221 27 C 4.963142 8.060645 11.000231 4.866804 6.836167 28 C 6.063411 9.975127 13.459813 7.382112 8.796687 29 C 6.277318 9.418891 12.211797 6.037360 8.005843 30 C 6.748412 10.301500 13.394088 7.206635 8.917406 31 C 8.171194 11.689846 14.646601 8.435502 10.172362 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236830 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181424 36 H 4.820695 3.960181 5.425541 3.092617 5.111943 37 H 3.909466 4.667608 7.042274 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648173 2.990831 5.848369 4.863904 2.123796 43 H 2.442502 6.799931 11.062958 6.058420 6.586839 44 H 7.925251 5.990231 6.566739 4.655621 3.121582 45 H 4.421345 8.664794 12.603424 6.928517 7.922068 46 H 4.892423 7.452336 10.082102 3.978336 6.234519 47 H 6.760323 10.823916 14.448651 8.405940 9.670296 48 H 7.097916 9.901292 12.328186 6.218952 8.363608 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927260 13.014606 0.000000 10 C 3.206180 2.955332 4.401940 10.344241 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432446 1.543457 13 C 4.636145 3.281025 4.147214 11.760404 1.526419 14 C 2.980720 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245547 12.877107 2.557947 17 C 5.434148 3.598444 4.517662 12.113639 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826866 4.960198 4.705575 14.159944 3.846170 20 C 6.768939 4.565542 4.953559 13.457539 3.829731 21 C 6.083409 2.197314 1.321092 12.484058 3.520771 22 C 2.309352 6.452591 7.902834 7.752256 4.739256 23 C 7.345175 5.140466 5.021252 14.397393 4.310279 24 C 2.448508 6.838678 8.751090 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077610 4.057655 26 C 3.734552 7.966556 9.785666 4.820137 6.773428 27 C 2.820569 6.749409 8.844489 4.820504 5.594702 28 C 4.865310 8.866011 10.773639 3.501919 7.877853 29 C 4.202024 7.785972 9.923280 3.501742 6.886287 30 C 5.056062 8.788652 10.840605 2.586256 7.930879 31 C 6.448529 9.942094 12.019653 1.159566 9.250665 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018090 2.715259 4.196050 9.464995 2.150613 34 H 3.977920 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765716 10.959805 2.750794 37 H 3.219160 6.383883 7.831069 10.051008 3.485419 38 H 3.790171 2.022801 4.123733 9.716929 1.926986 39 H 5.191712 3.547280 4.890948 11.394990 2.708223 40 H 7.568751 5.763575 5.187659 15.010986 4.704393 41 H 7.498581 5.172762 5.592542 13.845922 4.699424 42 H 6.386909 3.221634 2.148621 13.041227 3.915790 43 H 3.348711 7.281878 8.626986 7.722458 5.747011 44 H 7.239649 2.096558 2.144267 12.325480 4.891234 45 H 4.094917 8.304022 9.957255 5.620078 7.044829 46 H 2.438958 6.065954 8.218820 5.636973 4.839059 47 H 5.828520 9.780634 11.619443 3.483780 8.844226 48 H 4.828578 7.985684 10.188124 3.483552 7.229984 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641935 8.275848 6.581940 4.716048 27 C 5.193732 5.855720 7.017949 5.293071 4.109124 28 C 7.334761 7.787346 9.377853 7.640410 5.960100 29 C 6.552104 7.126239 8.283890 6.557437 5.490832 30 C 7.512357 8.003359 9.385772 7.633687 6.287965 31 C 8.884059 9.332886 10.683607 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773586 8.533623 6.910605 4.843365 46 H 4.539868 5.300243 6.186440 4.506438 3.702116 47 H 8.272125 8.666226 10.353247 8.623474 6.853537 48 H 7.012096 7.590833 8.540840 6.864717 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182201 6.836695 4.138301 4.804050 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083566 25 C 4.525767 4.135538 7.347484 5.119590 4.766152 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500407 2.474437 9.379319 8.864627 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407842 8.663111 3.750576 10.676632 10.014325 30 C 10.429530 9.877755 4.258802 11.740449 11.245532 31 C 11.772411 11.092394 5.685472 13.067280 12.447998 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651271 4.234474 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940525 36 H 3.381213 2.936677 5.318398 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353320 4.695450 7.065952 4.017542 5.210531 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393297 4.648489 8.085404 5.858485 5.160683 45 H 9.206256 9.448584 2.733140 10.574173 10.794231 46 H 7.338475 6.552890 2.660272 8.577181 7.901432 47 H 11.206777 11.074437 4.640910 12.568382 12.452183 48 H 9.750476 8.750912 4.615154 10.960836 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761443 8.801052 0.000000 24 C 7.896505 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202266 8.122705 0.000000 26 C 8.912057 3.017856 11.033333 1.399103 9.211215 27 C 8.141749 3.764941 9.692265 1.398724 8.032227 28 C 9.995426 4.397586 12.129768 2.417553 10.092153 29 C 9.312758 4.943826 10.918457 2.418304 9.024361 30 C 10.181281 5.202190 12.082164 2.792497 10.010664 31 C 11.436569 6.605410 13.347087 4.219186 11.124007 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781001 6.088313 4.662175 3.880042 34 H 2.642331 4.406377 5.187465 5.937627 4.126722 35 H 6.316113 4.846485 5.701580 4.826161 6.494174 36 H 5.972457 5.788611 4.296659 6.344203 6.424802 37 H 6.863818 4.692738 5.909573 5.329492 7.510079 38 H 3.744416 5.590448 5.040292 5.599653 3.221452 39 H 4.668040 7.182964 3.362981 7.318973 4.213243 40 H 4.590019 8.502953 2.156413 9.959693 5.817717 41 H 5.635124 9.354001 2.137026 9.740808 5.273946 42 H 1.077115 6.822413 4.895921 8.238586 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504429 5.727309 8.732710 1.077061 45 H 9.000452 2.719286 11.276693 2.156617 9.517831 46 H 7.565553 4.027279 8.792238 2.139469 7.354093 47 H 10.826330 5.055451 13.115518 3.397027 10.980776 48 H 9.686633 5.882196 11.069701 3.398080 9.185897 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702907 5.016313 6.812741 6.247517 7.052023 34 H 6.926233 6.456380 8.163933 7.768384 8.540114 35 H 6.178327 4.575636 7.103821 5.757334 6.927432 36 H 7.654049 6.268884 8.694927 7.498403 8.630633 37 H 6.517160 5.458857 7.590528 6.699492 7.673557 38 H 6.893257 5.305094 7.759367 6.383471 7.540659 39 H 8.694853 6.926526 9.576438 7.997207 9.270028 40 H 11.122624 10.213093 12.353225 11.537701 12.547847 41 H 11.112818 9.388823 12.037330 10.458800 11.743692 42 H 9.189172 8.637831 10.351415 9.863920 10.662915 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824025 8.502794 10.603636 9.387265 10.406473 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370295 3.318742 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713528 4.021779 2.544966 3.482257 3.454438 39 H 10.416537 4.278551 4.487977 4.651808 3.448763 40 H 13.901116 4.516160 6.118425 4.701613 6.455989 41 H 12.881671 5.766112 6.551621 6.204152 5.486879 42 H 11.964178 4.685928 3.630313 2.540547 6.708152 43 H 6.614304 5.154664 4.596281 5.166267 5.904618 44 H 11.432568 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834511 5.858917 6.894080 6.664673 46 H 4.584586 5.546182 4.578728 5.999445 3.685730 47 H 2.667728 8.937563 7.673786 8.976763 8.131340 48 H 2.667347 8.015278 6.767123 8.330936 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337549 4.233911 43 H 6.830300 5.665759 6.565534 8.234423 9.341186 44 H 7.102127 8.264602 3.738329 4.569024 6.585342 45 H 7.989598 6.769725 7.381933 9.192480 11.158723 46 H 5.410892 4.803072 4.450039 5.924892 9.460802 47 H 9.690195 8.521542 8.767029 10.624914 13.251736 48 H 7.718303 7.075654 6.509029 7.981465 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468210 4.156292 9.291955 0.000000 45 H 11.550365 9.158296 2.244304 10.207747 0.000000 46 H 8.378525 8.120819 4.776523 7.797296 4.282076 47 H 13.082082 11.137494 4.688809 11.499841 2.448289 48 H 10.402327 10.322810 6.323705 9.440799 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009784739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611623267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003297 -0.000001935 2 9 0.000000388 -0.000003331 -0.000000886 3 9 0.000000118 0.000000012 -0.000000527 4 8 -0.000000216 0.000001347 0.000000624 5 7 -0.000000659 -0.000001762 0.000003196 6 7 0.000000285 0.000000108 -0.000001303 7 7 -0.000000728 -0.000000159 0.000003734 8 7 -0.000000872 -0.000002418 0.000005118 9 7 -0.000000413 0.000004815 0.000000374 10 6 0.000000040 -0.000000305 -0.000000007 11 6 0.000000418 -0.000000635 -0.000001832 12 6 -0.000000131 -0.000001877 0.000001322 13 6 0.000000023 -0.000000211 -0.000000074 14 6 0.000000610 0.000001017 -0.000003096 15 6 0.000000603 -0.000000973 -0.000001826 16 6 0.000000216 -0.000001746 -0.000000473 17 6 -0.000000125 0.000001412 0.000000117 18 6 0.000000231 -0.000000649 -0.000001540 19 6 0.000000319 -0.000001697 -0.000000673 20 6 -0.000000110 0.000001511 0.000000000 21 6 -0.000000696 -0.000002747 0.000003636 22 6 0.000000543 -0.000002475 -0.000001625 23 6 0.000000057 -0.000000067 -0.000000385 24 6 0.000000220 0.000000504 -0.000001003 25 6 -0.000001171 -0.000000400 0.000005260 26 6 0.000000158 -0.000000202 -0.000001024 27 6 -0.000000010 0.000002322 -0.000000558 28 6 0.000000087 0.000000905 -0.000000627 29 6 -0.000000232 0.000003428 -0.000000225 30 6 -0.000000156 0.000002748 -0.000000353 31 6 -0.000000242 0.000003899 0.000000075 32 1 0.000000630 -0.000001809 -0.000002375 33 1 -0.000000227 -0.000001617 0.000001646 34 1 0.000000033 -0.000003159 0.000000784 35 1 0.000000410 0.000002198 -0.000002578 36 1 0.000000600 0.000001334 -0.000003182 37 1 0.000000905 0.000000734 -0.000004422 38 1 -0.000000520 0.000001448 0.000001911 39 1 -0.000000264 0.000002612 0.000000464 40 1 0.000000415 -0.000002919 -0.000001018 41 1 -0.000000240 0.000002767 0.000000235 42 1 -0.000000341 -0.000004170 0.000003005 43 1 0.000000613 -0.000003406 -0.000001649 44 1 -0.000001357 0.000000421 0.000006203 45 1 0.000000407 -0.000001591 -0.000001349 46 1 -0.000000048 0.000002852 -0.000000535 47 1 0.000000161 0.000000379 -0.000000705 48 1 -0.000000330 0.000004850 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 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 0.000000190 RMS 0.000000036 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.41D-11 DEPred=-3.74D-11 R= 6.45D-01 Trust test= 6.45D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.10672764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69380 0.30620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 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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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.302820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564378 2.599748 2 9 0 -3.557551 -0.955302 1.729928 3 9 0 -6.923243 -0.957193 -1.512702 4 8 0 -0.782803 0.323096 -1.210245 5 7 0 -2.190550 1.985938 0.815598 6 7 0 1.565210 -1.041312 0.233668 7 7 0 -1.982723 2.729266 -0.292250 8 7 0 -3.806388 3.454608 0.811074 9 7 0 8.667096 0.760896 -1.745552 10 6 0 -1.503991 -0.181538 -0.113309 11 6 0 -0.863008 -1.542944 0.272746 12 6 0 -1.380970 0.814011 1.059725 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774514 -2.470677 -0.935645 15 6 0 0.493457 -1.360922 0.887023 16 6 0 -3.929609 -0.773156 0.442979 17 6 0 -3.407209 -0.213268 -1.795955 18 6 0 2.658375 -0.932555 1.061919 19 6 0 -5.260544 -0.969100 0.133826 20 6 0 -4.733946 -0.399381 -2.159470 21 6 0 -3.286352 2.421594 1.449610 22 6 0 2.399051 -1.179724 2.382775 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976779 3.597029 -0.247072 26 6 0 5.120959 -0.528560 1.253771 27 6 0 4.037077 -0.265632 -0.881591 28 6 0 6.333036 -0.185181 0.687664 29 6 0 5.244455 0.078367 -1.459400 30 6 0 6.401141 0.120771 -0.675781 31 6 0 7.651169 0.474083 -1.265735 32 1 0 -1.516320 -1.984648 1.025799 33 1 0 -0.338650 1.115815 1.145259 34 1 0 -1.705260 0.377019 1.998949 35 1 0 -0.101528 -2.047649 -1.677057 36 1 0 -1.756194 -2.607066 -1.386130 37 1 0 -0.393824 -3.444343 -0.632710 38 1 0 -1.026852 1.259203 -1.300691 39 1 0 -2.679464 0.074654 -2.539643 40 1 0 -5.971753 -1.258831 0.891607 41 1 0 -5.066909 -0.258250 -3.176690 42 1 0 -3.653777 1.967939 2.354802 43 1 0 3.073764 -1.158461 3.221043 44 1 0 -3.098793 4.356366 -1.001114 45 1 0 5.085993 -0.768528 2.306836 46 1 0 3.137362 -0.300016 -1.477276 47 1 0 7.227819 -0.154572 1.292066 48 1 0 5.298349 0.314844 -2.512180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941216 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075657 4.858870 7 N 5.852266 4.488355 6.283966 2.841158 1.350206 8 N 7.008607 4.511488 5.880367 4.799392 2.183562 9 N 9.328481 12.824441 15.686450 9.475169 11.222687 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543383 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140885 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785899 3.399346 5.780872 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029161 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110365 6.666146 25 C 6.972023 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702033 12.365271 6.453767 7.744215 27 C 4.963142 8.060648 11.000235 4.866812 6.836180 28 C 6.063411 9.975125 13.459813 7.382112 8.796684 29 C 6.277318 9.418895 12.211802 6.037368 8.005856 30 C 6.748412 10.301501 13.394091 7.206639 8.917411 31 C 8.171194 11.689848 14.646605 8.435506 10.172369 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184697 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910275 2.510474 5.181425 36 H 4.820696 3.960181 5.425541 3.092616 5.111943 37 H 3.909468 4.667607 7.042274 3.831247 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648170 2.990831 5.848367 4.863904 2.123795 43 H 2.442501 6.799929 11.062957 6.058419 6.586837 44 H 7.925248 5.990231 6.566738 4.655622 3.121582 45 H 4.421345 8.664789 12.603422 6.928512 7.922055 46 H 4.892424 7.452343 10.082108 3.978350 6.234541 47 H 6.760322 10.823913 14.448650 8.405938 9.670288 48 H 7.097916 9.901298 12.328193 6.218964 8.363627 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927269 13.014616 0.000000 10 C 3.206181 2.955332 4.401940 10.344245 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432451 1.543457 13 C 4.636146 3.281025 4.147213 11.760407 1.526419 14 C 2.980719 5.377093 6.881299 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074050 4.245546 12.877110 2.557947 17 C 5.434149 3.598443 4.517660 12.113644 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826866 4.960198 4.705574 14.159947 3.846170 20 C 6.768940 4.565541 4.953557 13.457544 3.829731 21 C 6.083411 2.197314 1.321092 12.484066 3.520771 22 C 2.309352 6.452589 7.902832 7.752256 4.739255 23 C 7.345176 5.140465 5.021250 14.397397 4.310279 24 C 2.448508 6.838681 8.751093 5.378752 5.505907 25 C 6.509606 1.320303 1.352112 12.077620 4.057655 26 C 3.734552 7.966550 9.785660 4.820137 6.773426 27 C 2.820569 6.749425 8.844504 4.820504 5.594708 28 C 4.865310 8.866008 10.773636 3.501919 7.877853 29 C 4.202024 7.785988 9.923296 3.501742 6.886293 30 C 5.056063 8.788659 10.840612 2.586256 7.930881 31 C 6.448529 9.942102 12.019662 1.159566 9.250669 32 H 3.318612 4.916887 5.905593 10.905062 2.132820 33 H 3.018092 2.715259 4.196050 9.465000 2.150613 34 H 3.977921 3.295398 3.911182 11.034239 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765715 10.959805 2.750794 37 H 3.219159 6.383884 7.831069 10.051006 3.485419 38 H 3.790173 2.022802 4.123733 9.716935 1.926986 39 H 5.191714 3.547279 4.890946 11.394996 2.708223 40 H 7.568752 5.763575 5.187658 15.010989 4.704393 41 H 7.498582 5.172761 5.592539 13.845928 4.699424 42 H 6.386911 3.221634 2.148621 13.041234 3.915789 43 H 3.348711 7.281876 8.626984 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325492 4.891234 45 H 4.094918 8.304009 9.957240 5.620078 7.044824 46 H 2.438957 6.065979 8.218845 5.636973 4.839070 47 H 5.828521 9.780627 11.619434 3.483780 8.844224 48 H 4.828578 7.985708 10.188148 3.483552 7.229993 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544369 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641930 8.275846 6.581943 4.716048 27 C 5.193732 5.855730 7.017954 5.293067 4.109124 28 C 7.334762 7.787343 9.377853 7.640412 5.960100 29 C 6.552105 7.126248 8.283895 6.557434 5.490832 30 C 7.512357 8.003363 9.385775 7.633686 6.287965 31 C 8.884060 9.332891 10.683611 8.931557 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773576 8.533619 6.910611 4.843365 46 H 4.539868 5.300260 6.186448 4.506429 3.702116 47 H 8.272126 8.666221 10.353245 8.623478 6.853537 48 H 7.012097 7.590848 8.540848 6.864711 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182200 6.836695 4.138300 4.804049 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525767 4.135537 7.347485 5.119589 4.766150 26 C 9.090105 9.062554 2.502867 10.451027 10.430056 27 C 8.091981 7.500413 2.474437 9.379323 8.864632 28 C 10.282387 10.051942 3.768524 11.633245 11.429355 29 C 9.407847 8.663118 3.750576 10.676636 10.014331 30 C 10.429532 9.877758 4.258802 11.740451 11.245535 31 C 11.772414 11.092398 5.685472 13.067283 12.448002 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948165 4.200757 4.651271 4.234474 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381213 2.936678 5.318397 4.156161 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353320 4.695449 7.065952 4.017541 5.210530 43 H 7.544093 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648488 8.085405 5.858485 5.160682 45 H 9.206252 9.448581 2.733140 10.574169 10.794228 46 H 7.338482 6.552899 2.660272 8.577188 7.901439 47 H 11.206774 11.074436 4.640910 12.568380 12.452182 48 H 9.750483 8.750921 4.615154 10.960843 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761441 8.801051 0.000000 24 C 7.896507 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202265 8.122708 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211209 27 C 8.141763 3.764941 9.692270 1.398723 8.032243 28 C 9.995423 4.397585 12.129769 2.417553 10.092150 29 C 9.312772 4.943827 10.918462 2.418304 9.024378 30 C 10.181287 5.202190 12.082167 2.792497 10.010671 31 C 11.436576 6.605410 13.347090 4.219186 11.124016 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662177 3.880042 34 H 2.642331 4.406375 5.187465 5.937628 4.126722 35 H 6.316113 4.846486 5.701580 4.826161 6.494174 36 H 5.972456 5.788611 4.296659 6.344203 6.424801 37 H 6.863818 4.692739 5.909573 5.329491 7.510079 38 H 3.744416 5.590447 5.040292 5.599656 3.221452 39 H 4.668039 7.182964 3.362981 7.318975 4.213241 40 H 4.590019 8.502952 2.156413 9.959693 5.817717 41 H 5.635123 9.354001 2.137026 9.740810 5.273944 42 H 1.077114 6.822411 4.895919 8.238588 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441065 44 H 3.128030 8.504427 5.727308 8.732714 1.077061 45 H 9.000438 2.719284 11.276690 2.156617 9.517816 46 H 7.565575 4.027280 8.792245 2.139469 7.354119 47 H 10.826322 5.055451 13.115516 3.397027 10.980768 48 H 9.686654 5.882197 11.069709 3.398080 9.185923 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702901 5.016325 6.812737 6.247528 7.052028 34 H 6.926228 6.456388 8.163930 7.768392 8.540117 35 H 6.178330 4.575632 7.103824 5.757331 6.927432 36 H 7.654052 6.268881 8.694930 7.498400 8.630632 37 H 6.517165 5.458849 7.590532 6.699484 7.673555 38 H 6.893254 5.305105 7.759365 6.383482 7.540664 39 H 8.694853 6.926532 9.576439 7.997214 9.270032 40 H 11.122622 10.213097 12.353224 11.537705 12.547849 41 H 11.112818 9.388829 12.037331 10.458806 11.743696 42 H 9.189166 8.637842 10.351412 9.863932 10.662919 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824019 8.502811 10.603633 9.387283 10.406482 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370300 3.318743 0.000000 34 H 9.910113 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970880 2.478177 4.894820 4.821650 1.768291 38 H 8.713534 4.021779 2.544966 3.482257 3.454438 39 H 10.416542 4.278552 4.487976 4.651808 3.448764 40 H 13.901119 4.516159 6.118425 4.701613 6.455990 41 H 12.881676 5.766112 6.551621 6.204152 5.486880 42 H 11.964184 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596279 5.166264 5.904619 44 H 11.432578 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858905 6.894070 6.664678 46 H 4.584586 5.546182 4.578748 5.999459 3.685721 47 H 2.667728 8.937564 7.673779 8.976757 8.131344 48 H 2.667348 8.015277 6.767139 8.330947 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337547 4.233910 43 H 6.830300 5.665760 6.565533 8.234422 9.341184 44 H 7.102127 8.264602 3.738329 4.569023 6.585342 45 H 7.989603 6.769735 7.381925 9.192477 11.158719 46 H 5.410885 4.803057 4.450058 5.924902 9.460808 47 H 9.690199 8.521548 8.767025 10.624913 13.251733 48 H 7.718298 7.075643 6.509046 7.981475 11.877601 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392879 7.468907 0.000000 44 H 5.468208 4.156292 9.291953 0.000000 45 H 11.550363 9.158283 2.244301 10.207732 0.000000 46 H 8.378533 8.120838 4.776524 7.797323 4.282076 47 H 13.082082 11.137486 4.688808 11.499833 2.448288 48 H 10.402336 10.322829 6.323705 9.440827 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008853909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610692431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3340 437. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003244 -0.000002025 2 9 0.000000397 -0.000003334 -0.000000838 3 9 0.000000112 0.000000011 -0.000000527 4 8 -0.000000222 0.000001381 0.000000636 5 7 -0.000000562 -0.000001732 0.000003008 6 7 0.000000260 0.000000136 -0.000001396 7 7 -0.000000813 -0.000000172 0.000003929 8 7 -0.000000937 -0.000002197 0.000005125 9 7 -0.000000350 0.000004838 0.000000344 10 6 0.000000014 -0.000000291 0.000000020 11 6 0.000000446 -0.000000623 -0.000001850 12 6 -0.000000155 -0.000001830 0.000001339 13 6 0.000000033 -0.000000216 -0.000000121 14 6 0.000000602 0.000001021 -0.000003093 15 6 0.000000447 -0.000001051 -0.000001737 16 6 0.000000238 -0.000001731 -0.000000531 17 6 -0.000000128 0.000001402 0.000000147 18 6 0.000000326 -0.000000658 -0.000001350 19 6 0.000000268 -0.000001701 -0.000000690 20 6 -0.000000104 0.000001505 0.000000018 21 6 -0.000000610 -0.000002870 0.000003627 22 6 0.000000522 -0.000002499 -0.000001621 23 6 0.000000087 -0.000000058 -0.000000391 24 6 0.000000198 0.000000501 -0.000000991 25 6 -0.000001108 -0.000000548 0.000005162 26 6 0.000000277 -0.000000200 -0.000001020 27 6 -0.000000000 0.000002352 -0.000000619 28 6 0.000000107 0.000000928 -0.000000808 29 6 -0.000000061 0.000003470 -0.000000167 30 6 -0.000000055 0.000002766 -0.000000330 31 6 -0.000000536 0.000003812 0.000000206 32 1 0.000000636 -0.000001809 -0.000002376 33 1 -0.000000245 -0.000001629 0.000001649 34 1 0.000000043 -0.000003162 0.000000784 35 1 0.000000410 0.000002196 -0.000002583 36 1 0.000000601 0.000001333 -0.000003185 37 1 0.000000909 0.000000724 -0.000004422 38 1 -0.000000509 0.000001431 0.000001901 39 1 -0.000000276 0.000002601 0.000000469 40 1 0.000000413 -0.000002916 -0.000001013 41 1 -0.000000237 0.000002762 0.000000240 42 1 -0.000000379 -0.000004193 0.000003064 43 1 0.000000597 -0.000003410 -0.000001686 44 1 -0.000001375 0.000000438 0.000006208 45 1 0.000000397 -0.000001626 -0.000001343 46 1 -0.000000090 0.000002876 -0.000000547 47 1 0.000000113 0.000000342 -0.000000722 48 1 -0.000000359 0.000004874 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000235 RMS 0.000000024 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 3.27D-11 DEPred=-5.30D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.58421374D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 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-0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.484781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564380 2.599755 2 9 0 -3.557552 -0.955290 1.729932 3 9 0 -6.923242 -0.957196 -1.512702 4 8 0 -0.782801 0.323087 -1.210247 5 7 0 -2.190546 1.985940 0.815588 6 7 0 1.565208 -1.041312 0.233674 7 7 0 -1.982719 2.729262 -0.292265 8 7 0 -3.806380 3.454615 0.811059 9 7 0 8.667086 0.760914 -1.745554 10 6 0 -1.503989 -0.181541 -0.113308 11 6 0 -0.863009 -1.542946 0.272753 12 6 0 -1.380968 0.814013 1.059720 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774516 -2.470685 -0.935633 15 6 0 0.493456 -1.360923 0.887030 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407206 -0.213279 -1.795956 18 6 0 2.658374 -0.932557 1.061923 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733943 -0.399392 -2.159471 21 6 0 -3.286346 2.421602 1.449600 22 6 0 2.399052 -1.179727 2.382780 23 6 0 -5.637133 -0.774508 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976772 3.597027 -0.247089 26 6 0 5.120966 -0.528601 1.253763 27 6 0 4.037064 -0.265587 -0.881579 28 6 0 6.333041 -0.185218 0.687654 29 6 0 5.244440 0.078417 -1.459388 30 6 0 6.401135 0.120781 -0.675781 31 6 0 7.651160 0.474096 -1.265736 32 1 0 -1.516322 -1.984645 1.025809 33 1 0 -0.338648 1.115817 1.145254 34 1 0 -1.705259 0.377026 1.998947 35 1 0 -0.101530 -2.047661 -1.677047 36 1 0 -1.756196 -2.607076 -1.386117 37 1 0 -0.393826 -3.444351 -0.632692 38 1 0 -1.026849 1.259194 -1.300698 39 1 0 -2.679460 0.074637 -2.539646 40 1 0 -5.971754 -1.258820 0.891611 41 1 0 -5.066905 -0.258268 -3.176693 42 1 0 -3.653771 1.967953 2.354794 43 1 0 3.073766 -1.158463 3.221047 44 1 0 -3.098786 4.356362 -1.001135 45 1 0 5.086009 -0.768608 2.306819 46 1 0 3.137342 -0.299940 -1.477255 47 1 0 7.227831 -0.154641 1.292047 48 1 0 5.298325 0.314929 -2.512161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075653 4.858865 7 N 5.852273 4.488352 6.283964 2.841158 1.350206 8 N 7.008613 4.511486 5.880371 4.799393 2.183562 9 N 9.328480 12.824435 15.686441 9.475157 11.222670 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251760 9.921526 4.310579 5.664834 19 C 6.520940 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785906 3.399344 5.780875 4.212635 1.338861 22 C 1.710312 5.996476 10.105913 5.029163 5.791542 23 C 7.462320 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066793 5.110361 6.666141 25 C 6.972030 4.996950 6.157707 4.057077 2.083995 26 C 4.692374 8.702039 12.365273 6.453773 7.744232 27 C 4.963141 8.060638 11.000225 4.866792 6.836145 28 C 6.063411 9.975129 13.459813 7.382115 8.796695 29 C 6.277317 9.418884 12.211790 6.037348 8.005822 30 C 6.748412 10.301497 13.394084 7.206630 8.917398 31 C 8.171193 11.689842 14.646597 8.435496 10.172353 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974421 6.910273 2.510474 5.181424 36 H 4.820694 3.960182 5.425541 3.092618 5.111943 37 H 3.909463 4.667610 7.042274 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408162 42 H 5.648176 2.990829 5.848372 4.863905 2.123795 43 H 2.442502 6.799933 11.062959 6.058422 6.586843 44 H 7.925255 5.990228 6.566739 4.655623 3.121583 45 H 4.421346 8.664802 12.603428 6.928527 7.922093 46 H 4.892421 7.452324 10.082092 3.978313 6.234482 47 H 6.760324 10.823921 14.448653 8.405946 9.670312 48 H 7.097915 9.901282 12.328176 6.218934 8.363575 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589600 10.927250 13.014593 0.000000 10 C 3.206178 2.955332 4.401942 10.344236 0.000000 11 C 2.479798 4.452501 5.824846 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432438 1.543457 13 C 4.636143 3.281024 4.147216 11.760398 1.526419 14 C 2.980721 5.377093 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526145 16 C 5.505338 4.074048 4.245547 12.877103 2.557947 17 C 5.434146 3.598444 4.517666 12.113633 2.540579 18 C 1.375804 6.064857 7.816857 6.845026 4.389814 19 C 6.826865 4.960195 4.705576 14.159940 3.846170 20 C 6.768937 4.565541 4.953563 13.457534 3.829731 21 C 6.083406 2.197314 1.321092 12.484047 3.520772 22 C 2.309352 6.452595 7.902836 7.752256 4.739258 23 C 7.345174 5.140464 5.021254 14.397388 4.310279 24 C 2.448507 6.838676 8.751086 5.378752 5.505903 25 C 6.509602 1.320303 1.352112 12.077598 4.057656 26 C 3.734551 7.966569 9.785679 4.820137 6.773431 27 C 2.820569 6.749385 8.844464 4.820504 5.594692 28 C 4.865309 8.866020 10.773647 3.501918 7.877855 29 C 4.202024 7.785948 9.923254 3.501742 6.886277 30 C 5.056062 8.788644 10.840595 2.586256 7.930874 31 C 6.448528 9.942085 12.019642 1.159566 9.250660 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018087 2.715260 4.196049 9.464986 2.150613 34 H 3.977917 3.295398 3.911181 11.034228 2.194112 35 H 2.727932 5.317470 7.084605 9.207682 2.809728 36 H 4.013361 5.452003 6.765718 10.959807 2.750795 37 H 3.219161 6.383883 7.831071 10.051012 3.485419 38 H 3.790169 2.022802 4.123734 9.716921 1.926986 39 H 5.191710 3.547281 4.890953 11.394984 2.708223 40 H 7.568751 5.763572 5.187658 15.010982 4.704393 41 H 7.498579 5.172762 5.592547 13.845916 4.699424 42 H 6.386906 3.221634 2.148621 13.041216 3.915790 43 H 3.348711 7.281882 8.626989 7.722458 5.747012 44 H 7.239646 2.096558 2.144267 12.325467 4.891235 45 H 4.094916 8.304050 9.957283 5.620078 7.044838 46 H 2.438958 6.065912 8.218779 5.636973 4.839042 47 H 5.828519 9.780653 11.619461 3.483779 8.844232 48 H 4.828578 7.985646 10.188085 3.483552 7.229970 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850048 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376884 22 C 3.901946 4.473705 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544364 6.993953 5.289876 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148108 6.641943 8.275851 6.581934 4.716047 27 C 5.193731 5.855702 7.017940 5.293079 4.109124 28 C 7.334760 7.787351 9.377854 7.640406 5.960100 29 C 6.552104 7.126222 8.283881 6.557445 5.490831 30 C 7.512356 8.003353 9.385768 7.633688 6.287964 31 C 8.884058 9.332879 10.683602 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897204 2.125170 3.560945 4.885727 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974763 42 H 4.944660 2.859096 3.758299 6.230451 5.516814 43 H 4.933403 5.329789 7.130543 5.814567 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334653 6.773605 8.533630 6.910594 4.843364 46 H 4.539868 5.300213 6.186425 4.506453 3.702116 47 H 8.272124 8.666238 10.353251 8.623467 6.853536 48 H 7.012096 7.590809 8.540828 6.864728 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410794 4.182204 6.836694 4.138302 4.804054 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715271 1.466499 9.231354 9.083564 25 C 4.525765 4.135540 7.347484 5.119588 4.766154 26 C 9.090110 9.062557 2.502867 10.451032 10.430058 27 C 8.091969 7.500399 2.474437 9.379312 8.864619 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407835 8.663102 3.750576 10.676625 10.014317 30 C 10.429527 9.877750 4.258802 11.740446 11.245527 31 C 11.772407 11.092389 5.685471 13.067276 12.447993 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234474 5.202710 35 H 4.557750 3.782406 4.045057 5.572971 4.940524 36 H 3.381214 2.936677 5.318397 4.156161 3.786677 37 H 4.560060 4.568749 4.300786 5.513565 5.517195 38 H 3.949286 2.842456 4.895571 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353321 4.695454 7.065950 4.017544 5.210535 43 H 7.544097 8.250254 2.210294 8.889743 9.512439 44 H 5.393295 4.648492 8.085404 5.858483 5.160685 45 H 9.206263 9.448590 2.733140 10.574179 10.794235 46 H 7.338463 6.552876 2.660271 8.577170 7.901420 47 H 11.206781 11.074439 4.640910 12.568386 12.452185 48 H 9.750465 8.750899 4.615153 10.960826 10.063849 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761445 8.801053 0.000000 24 C 7.896501 2.531827 9.738158 0.000000 25 C 2.087154 7.657224 5.202266 8.122702 0.000000 26 C 8.912068 3.017857 11.033335 1.399102 9.211229 27 C 8.141727 3.764940 9.692259 1.398723 8.032202 28 C 9.995433 4.397587 12.129769 2.417553 10.092163 29 C 9.312735 4.943826 10.918450 2.418304 9.024335 30 C 10.181273 5.202190 12.082161 2.792497 10.010655 31 C 11.436559 6.605410 13.347082 4.219185 11.123996 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238306 3.781004 6.088313 4.662171 3.880042 34 H 2.642330 4.406379 5.187466 5.937624 4.126722 35 H 6.316113 4.846485 5.701579 4.826162 6.494175 36 H 5.972458 5.788610 4.296659 6.344203 6.424803 37 H 6.863819 4.692735 5.909573 5.329493 7.510080 38 H 3.744417 5.590451 5.040291 5.599651 3.221453 39 H 4.668044 7.182965 3.362981 7.318970 4.213247 40 H 4.590019 8.502955 2.156413 9.959692 5.817715 41 H 5.635129 9.354002 2.137026 9.740806 5.273949 42 H 1.077114 6.822415 4.895924 8.238582 3.143566 43 H 7.510388 1.076282 9.768414 2.937890 8.441071 44 H 3.128030 8.504433 5.727309 8.732708 1.077061 45 H 9.000477 2.719287 11.276698 2.156617 9.517860 46 H 7.565516 4.027278 8.792227 2.139469 7.354050 47 H 10.826346 5.055453 13.115520 3.397027 10.980796 48 H 9.686599 5.882196 11.069691 3.398080 9.185856 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702918 5.016291 6.812747 6.247497 7.052016 34 H 6.926240 6.456365 8.163937 7.768369 8.540108 35 H 6.178322 4.575644 7.103817 5.757342 6.927433 36 H 7.654044 6.268891 8.694923 7.498410 8.630634 37 H 6.517150 5.458871 7.590521 6.699505 7.673560 38 H 6.893265 5.305076 7.759372 6.383453 7.540653 39 H 8.694854 6.926516 9.576438 7.997197 9.270023 40 H 11.122626 10.213087 12.353227 11.537695 12.547844 41 H 11.112819 9.388816 12.037329 10.458792 11.743687 42 H 9.189182 8.637810 10.351421 9.863898 10.662906 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824039 8.502768 10.603646 9.387237 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910104 2.561286 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719875 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821649 1.768291 38 H 8.713521 4.021779 2.544967 3.482257 3.454438 39 H 10.416531 4.278550 4.487977 4.651809 3.448760 40 H 13.901113 4.516160 6.118425 4.701613 6.455989 41 H 12.881666 5.766111 6.551622 6.204153 5.486877 42 H 11.964168 4.685928 3.630312 2.540546 6.708153 43 H 6.614303 5.154664 4.596285 5.166269 5.904618 44 H 11.432556 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834509 5.858941 6.894097 6.664663 46 H 4.584586 5.546183 4.578692 5.999420 3.685748 47 H 2.667728 8.937562 7.673800 8.976774 8.131333 48 H 2.667347 8.015279 6.767094 8.330915 5.952957 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609106 2.381027 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436649 6.201672 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337552 4.233912 43 H 6.830299 5.665756 6.565538 8.234423 9.341188 44 H 7.102129 8.264603 3.738330 4.569028 6.585339 45 H 7.989588 6.769706 7.381950 9.192485 11.158729 46 H 5.410905 4.803098 4.450006 5.924876 9.460793 47 H 9.690188 8.521529 8.767040 10.624916 13.251739 48 H 7.718314 7.075675 6.509002 7.981450 11.877585 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392880 7.468911 0.000000 44 H 5.468213 4.156292 9.291960 0.000000 45 H 11.550369 9.158319 2.244308 10.207778 0.000000 46 H 8.378514 8.120785 4.776521 7.797251 4.282076 47 H 13.082084 11.137509 4.688811 11.499863 2.448289 48 H 10.402316 10.322779 6.323703 9.440755 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011422388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613260915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2816 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2799 2623. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000678 -0.000003360 -0.000002031 2 9 0.000000413 -0.000003339 -0.000000791 3 9 0.000000146 0.000000013 -0.000000505 4 8 -0.000000226 0.000001353 0.000000645 5 7 -0.000000370 -0.000001756 0.000002941 6 7 0.000000371 0.000000098 -0.000001385 7 7 -0.000000866 -0.000000172 0.000003943 8 7 -0.000001002 -0.000002199 0.000004939 9 7 -0.000000378 0.000004826 0.000000356 10 6 0.000000034 -0.000000283 -0.000000015 11 6 0.000000419 -0.000000574 -0.000001831 12 6 -0.000000222 -0.000001807 0.000001307 13 6 0.000000063 -0.000000207 -0.000000152 14 6 0.000000609 0.000001000 -0.000003104 15 6 0.000000391 -0.000000987 -0.000001693 16 6 0.000000172 -0.000001757 -0.000000545 17 6 -0.000000144 0.000001406 0.000000136 18 6 0.000000350 -0.000000691 -0.000001336 19 6 0.000000287 -0.000001702 -0.000000678 20 6 -0.000000128 0.000001499 0.000000050 21 6 -0.000000640 -0.000002807 0.000003660 22 6 0.000000531 -0.000002392 -0.000001706 23 6 0.000000072 -0.000000049 -0.000000450 24 6 0.000000144 0.000000471 -0.000000954 25 6 -0.000001086 -0.000000527 0.000005310 26 6 0.000000242 -0.000000187 -0.000001039 27 6 -0.000000050 0.000002326 -0.000000600 28 6 0.000000095 0.000000906 -0.000000636 29 6 -0.000000224 0.000003440 -0.000000260 30 6 -0.000000100 0.000002739 -0.000000267 31 6 -0.000000276 0.000003892 0.000000081 32 1 0.000000640 -0.000001813 -0.000002387 33 1 -0.000000253 -0.000001625 0.000001647 34 1 0.000000041 -0.000003164 0.000000799 35 1 0.000000422 0.000002202 -0.000002590 36 1 0.000000598 0.000001338 -0.000003182 37 1 0.000000908 0.000000722 -0.000004417 38 1 -0.000000512 0.000001430 0.000001913 39 1 -0.000000279 0.000002604 0.000000477 40 1 0.000000408 -0.000002920 -0.000001016 41 1 -0.000000232 0.000002766 0.000000242 42 1 -0.000000388 -0.000004212 0.000003141 43 1 0.000000586 -0.000003395 -0.000001686 44 1 -0.000001364 0.000000404 0.000006230 45 1 0.000000401 -0.000001599 -0.000001343 46 1 -0.000000058 0.000002858 -0.000000548 47 1 0.000000118 0.000000370 -0.000000724 48 1 -0.000000342 0.000004860 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 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 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.41D-11 DEPred=-5.48D-12 R=-6.22D+00 Trust test=-6.22D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.33140138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 -0.00000 0.00000 -0.00001 -0.00001 1.97098 D14 -2.23642 -0.00000 0.00000 -0.00001 -0.00001 -2.23643 D15 -0.16929 -0.00000 0.00000 -0.00001 -0.00001 -0.16930 D16 -0.02083 0.00000 0.00000 0.00000 0.00000 -0.02083 D17 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01608 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 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 -0.92532 -0.00000 0.00000 -0.00000 -0.00000 -0.92532 D31 1.22948 -0.00000 0.00000 -0.00000 -0.00000 1.22947 D32 -3.00431 -0.00000 0.00000 -0.00000 -0.00000 -3.00431 D33 -2.98647 -0.00000 0.00000 -0.00000 -0.00000 -2.98647 D34 -0.83168 -0.00000 0.00000 -0.00000 -0.00000 -0.83168 D35 1.21772 -0.00000 0.00000 -0.00000 -0.00000 1.21772 D36 1.16954 0.00000 0.00000 -0.00000 -0.00000 1.16954 D37 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D38 -0.90945 -0.00000 0.00000 0.00000 0.00000 -0.90945 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 -0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04002 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93772 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 0.00000 -0.00000 -0.00000 2.20355 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04234 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 -0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 -0.00000 0.00000 -0.00001 -0.00001 1.84480 D64 -1.29077 -0.00000 0.00000 -0.00001 -0.00001 -1.29077 D65 -2.27492 -0.00000 0.00000 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-0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07015 -0.00000 0.00000 -0.00004 -0.00004 -3.07018 D90 0.07115 -0.00000 0.00000 -0.00004 -0.00004 0.07111 D91 0.07343 -0.00000 0.00000 -0.00004 -0.00004 0.07339 D92 -3.06846 -0.00000 0.00000 -0.00004 -0.00004 -3.06850 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.296054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564377 2.599748 2 9 0 -3.557551 -0.955305 1.729928 3 9 0 -6.923243 -0.957193 -1.512704 4 8 0 -0.782803 0.323098 -1.210243 5 7 0 -2.190551 1.985938 0.815600 6 7 0 1.565210 -1.041313 0.233668 7 7 0 -1.982722 2.729268 -0.292246 8 7 0 -3.806392 3.454605 0.811073 9 7 0 8.667097 0.760892 -1.745554 10 6 0 -1.503991 -0.181538 -0.113307 11 6 0 -0.863007 -1.542944 0.272746 12 6 0 -1.380971 0.814011 1.059727 13 6 0 -2.968602 -0.394067 -0.487072 14 6 0 -0.774514 -2.470675 -0.935646 15 6 0 0.493457 -1.360921 0.887023 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407209 -0.213265 -1.795954 18 6 0 2.658375 -0.932555 1.061918 19 6 0 -5.260544 -0.969101 0.133824 20 6 0 -4.733945 -0.399378 -2.159470 21 6 0 -3.286356 2.421591 1.449610 22 6 0 2.399051 -1.179721 2.382775 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976779 3.597028 -0.247070 26 6 0 5.120959 -0.528556 1.253771 27 6 0 4.037078 -0.265638 -0.881593 28 6 0 6.333036 -0.185178 0.687664 29 6 0 5.244456 0.078361 -1.459402 30 6 0 6.401142 0.120769 -0.675782 31 6 0 7.651169 0.474079 -1.265737 32 1 0 -1.516320 -1.984648 1.025799 33 1 0 -0.338652 1.115815 1.145262 34 1 0 -1.705262 0.377018 1.998951 35 1 0 -0.101528 -2.047647 -1.677057 36 1 0 -1.756193 -2.607064 -1.386131 37 1 0 -0.393823 -3.444342 -0.632711 38 1 0 -1.026851 1.259205 -1.300687 39 1 0 -2.679463 0.074658 -2.539642 40 1 0 -5.971753 -1.258834 0.891605 41 1 0 -5.066909 -0.258246 -3.176690 42 1 0 -3.653783 1.967935 2.354800 43 1 0 3.073764 -1.158457 3.221043 44 1 0 -3.098793 4.356367 -1.001111 45 1 0 5.085993 -0.768519 2.306837 46 1 0 3.137364 -0.300025 -1.477279 47 1 0 7.227818 -0.154565 1.292066 48 1 0 5.298351 0.314833 -2.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941215 3.369807 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858872 7 N 5.852264 4.488358 6.283968 2.841158 1.350206 8 N 7.008606 4.511488 5.880362 4.799390 2.183563 9 N 9.328481 12.824442 15.686450 9.475169 11.222689 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282648 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921527 4.310579 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315314 20 C 7.351552 4.101265 2.349997 4.127291 4.583627 21 C 5.785899 3.399346 5.780868 4.212632 1.338862 22 C 1.710311 5.996473 10.105911 5.029159 5.791535 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066796 5.110365 6.666147 25 C 6.972022 4.996955 6.157705 4.057075 2.083995 26 C 4.692373 8.702034 12.365271 6.453766 7.744214 27 C 4.963142 8.060650 11.000236 4.866814 6.836185 28 C 6.063411 9.975126 13.459813 7.382111 8.796684 29 C 6.277318 9.418897 12.211802 6.037370 8.005862 30 C 6.748412 10.301503 13.394091 7.206640 8.917414 31 C 8.171193 11.689849 14.646604 8.435506 10.172371 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236825 3.872040 7.397229 2.524694 2.072516 34 H 3.184696 2.297485 6.429554 3.339575 2.055346 35 H 4.386818 4.974420 6.910275 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092616 5.111943 37 H 3.909469 4.667605 7.042273 3.831247 5.900320 38 H 5.131437 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938968 2.573574 2.603272 5.817686 4.983153 41 H 8.298901 5.180632 2.589083 4.749572 5.408159 42 H 5.648171 2.990829 5.848362 4.863903 2.123796 43 H 2.442501 6.799930 11.062957 6.058417 6.586835 44 H 7.925246 5.990233 6.566739 4.655621 3.121582 45 H 4.421345 8.664789 12.603421 6.928510 7.922052 46 H 4.892424 7.452345 10.082109 3.978354 6.234548 47 H 6.760322 10.823913 14.448649 8.405936 9.670287 48 H 7.097916 9.901301 12.328193 6.218967 8.363634 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589602 10.927271 13.014621 0.000000 10 C 3.206182 2.955333 4.401938 10.344246 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578349 2.420361 3.594055 10.432454 1.543457 13 C 4.636146 3.281027 4.147210 11.760408 1.526419 14 C 2.980718 5.377094 6.881297 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074053 4.245544 12.877111 2.557947 17 C 5.434149 3.598444 4.517655 12.113644 2.540579 18 C 1.375804 6.064857 7.816861 6.845027 4.389815 19 C 6.826867 4.960200 4.705571 14.159948 3.846170 20 C 6.768940 4.565543 4.953551 13.457544 3.829731 21 C 6.083413 2.197314 1.321092 12.484071 3.520769 22 C 2.309352 6.452586 7.902832 7.752256 4.739255 23 C 7.345176 5.140467 5.021245 14.397396 4.310279 24 C 2.448508 6.838681 8.751096 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077623 4.057654 26 C 3.734552 7.966547 9.785660 4.820137 6.773425 27 C 2.820570 6.749429 8.844510 4.820504 5.594711 28 C 4.865310 8.866006 10.773637 3.501919 7.877853 29 C 4.202024 7.785992 9.923303 3.501742 6.886295 30 C 5.056063 8.788660 10.840616 2.586256 7.930882 31 C 6.448529 9.942104 12.019666 1.159566 9.250670 32 H 3.318612 4.916887 5.905592 10.905061 2.132821 33 H 3.018095 2.715259 4.196051 9.465003 2.150613 34 H 3.977923 3.295398 3.911182 11.034242 2.194112 35 H 2.727928 5.317472 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765711 10.959803 2.750794 37 H 3.219158 6.383884 7.831067 10.051004 3.485419 38 H 3.790173 2.022802 4.123731 9.716936 1.926986 39 H 5.191714 3.547279 4.890940 11.394995 2.708223 40 H 7.568752 5.763578 5.187656 15.010990 4.704393 41 H 7.498583 5.172762 5.592533 13.845927 4.699424 42 H 6.386913 3.221634 2.148621 13.041239 3.915788 43 H 3.348711 7.281872 8.626984 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325494 4.891233 45 H 4.094918 8.304004 9.957238 5.620078 7.044823 46 H 2.438957 6.065987 8.218853 5.636973 4.839073 47 H 5.828521 9.780623 11.619434 3.483780 8.844223 48 H 4.828578 7.985714 10.188157 3.483552 7.229996 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838854 4.483990 17 C 3.538436 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432148 5.994419 5.376885 22 C 3.901946 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544371 6.993957 5.289875 3.574060 25 C 5.581895 3.464031 3.998314 6.491620 6.157108 26 C 6.148110 6.641930 8.275846 6.581943 4.716048 27 C 5.193732 5.855734 7.017956 5.293065 4.109124 28 C 7.334762 7.787344 9.377853 7.640412 5.960101 29 C 6.552105 7.126253 8.283897 6.557432 5.490832 30 C 7.512357 8.003366 9.385775 7.633685 6.287965 31 C 8.884060 9.332893 10.683611 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944658 2.859096 3.758293 6.230448 5.516815 43 H 4.933402 5.329783 7.130541 5.814570 3.485201 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334656 6.773574 8.533618 6.910613 4.843366 46 H 4.539868 5.300266 6.186451 4.506426 3.702117 47 H 8.272126 8.666220 10.353245 8.623479 6.853537 48 H 7.012097 7.590853 8.540850 6.864708 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410791 4.182196 6.836697 4.138298 4.804044 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525767 4.135535 7.347485 5.119590 4.766149 26 C 9.090105 9.062554 2.502867 10.451028 10.430055 27 C 8.091983 7.500414 2.474437 9.379324 8.864633 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407849 8.663118 3.750576 10.676637 10.014331 30 C 10.429533 9.877758 4.258802 11.740452 11.245535 31 C 11.772415 11.092398 5.685472 13.067283 12.448002 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631107 5.440121 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557750 3.782409 4.045056 5.572971 4.940527 36 H 3.381212 2.936678 5.318397 4.156159 3.786679 37 H 4.560057 4.568751 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895570 4.994731 4.151019 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353316 4.695444 7.065955 4.017537 5.210524 43 H 7.544094 8.250252 2.210294 8.889740 9.512437 44 H 5.393298 4.648487 8.085405 5.858486 5.160681 45 H 9.206252 9.448580 2.733140 10.574169 10.794228 46 H 7.338484 6.552901 2.660272 8.577189 7.901440 47 H 11.206774 11.074435 4.640910 12.568380 12.452181 48 H 9.750485 8.750922 4.615154 10.960844 10.063870 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761438 8.801051 0.000000 24 C 7.896510 2.531827 9.738161 0.000000 25 C 2.087154 7.657217 5.202265 8.122709 0.000000 26 C 8.912052 3.017855 11.033332 1.399103 9.211207 27 C 8.141769 3.764941 9.692271 1.398724 8.032248 28 C 9.995425 4.397585 12.129768 2.417553 10.092149 29 C 9.312778 4.943827 10.918463 2.418304 9.024383 30 C 10.181291 5.202190 12.082167 2.792497 10.010674 31 C 11.436580 6.605410 13.347090 4.219186 11.124019 32 H 4.767346 4.221306 4.829483 5.677520 5.908321 33 H 3.238308 3.780997 6.088313 4.662179 3.880042 34 H 2.642331 4.406375 5.187465 5.937630 4.126722 35 H 6.316112 4.846486 5.701580 4.826160 6.494174 36 H 5.972453 5.788612 4.296659 6.344202 6.424800 37 H 6.863817 4.692741 5.909572 5.329491 7.510079 38 H 3.744415 5.590444 5.040293 5.599655 3.221451 39 H 4.668035 7.182964 3.362981 7.318975 4.213239 40 H 4.590017 8.502953 2.156412 9.959694 5.817718 41 H 5.635118 9.354001 2.137026 9.740809 5.273942 42 H 1.077115 6.822413 4.895914 8.238592 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441062 44 H 3.128030 8.504425 5.727308 8.732714 1.077061 45 H 9.000437 2.719284 11.276690 2.156618 9.517811 46 H 7.565583 4.027280 8.792246 2.139469 7.354127 47 H 10.826322 5.055450 13.115516 3.397027 10.980765 48 H 9.686662 5.882197 11.069710 3.398080 9.185931 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702901 5.016330 6.812738 6.247534 7.052031 34 H 6.926229 6.456393 8.163931 7.768396 8.540120 35 H 6.178330 4.575629 7.103823 5.757328 6.927430 36 H 7.654052 6.268878 8.694929 7.498398 8.630631 37 H 6.517166 5.458846 7.590532 6.699482 7.673554 38 H 6.893252 5.305107 7.759363 6.383485 7.540664 39 H 8.694852 6.926533 9.576438 7.997214 9.270032 40 H 11.122623 10.213098 12.353225 11.537706 12.547850 41 H 11.112817 9.388829 12.037330 10.458806 11.743695 42 H 9.189169 8.637849 10.351415 9.863939 10.662925 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824016 8.502815 10.603631 9.387288 10.406483 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318742 0.000000 34 H 9.910116 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821650 1.768291 38 H 8.713534 4.021779 2.544966 3.482256 3.454439 39 H 10.416542 4.278553 4.487976 4.651808 3.448765 40 H 13.901119 4.516159 6.118425 4.701614 6.455989 41 H 12.881675 5.766113 6.551621 6.204151 5.486881 42 H 11.964189 4.685926 3.630315 2.540547 6.708151 43 H 6.614303 5.154664 4.596277 5.166264 5.904619 44 H 11.432580 6.842591 4.767229 5.174700 7.102949 45 H 4.570281 6.834513 5.858902 6.894069 6.664679 46 H 4.584586 5.546181 4.578756 5.999465 3.685717 47 H 2.667728 8.937564 7.673779 8.976758 8.131344 48 H 2.667347 8.015277 6.767146 8.330953 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556935 5.337543 4.233906 43 H 6.830301 5.665762 6.565530 8.234421 9.341185 44 H 7.102125 8.264602 3.738328 4.569020 6.585344 45 H 7.989604 6.769738 7.381921 9.192476 11.158720 46 H 5.410882 4.803052 4.450063 5.924903 9.460810 47 H 9.690199 8.521550 8.767022 10.624912 13.251734 48 H 7.718295 7.075639 6.509050 7.981476 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468206 4.156292 9.291950 0.000000 45 H 11.550362 9.158283 2.244301 10.207727 0.000000 46 H 8.378534 8.120846 4.776524 7.797331 4.282076 47 H 13.082081 11.137488 4.688807 11.499829 2.448288 48 H 10.402336 10.322837 6.323705 9.440835 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008793077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610631574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1278 574. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003108 -0.000002069 2 9 0.000000387 -0.000003332 -0.000000877 3 9 0.000000049 0.000000005 -0.000000554 4 8 -0.000000260 0.000001443 0.000000619 5 7 -0.000000698 -0.000001607 0.000002877 6 7 0.000000175 0.000000179 -0.000001462 7 7 -0.000000843 -0.000000250 0.000004146 8 7 -0.000000936 -0.000001991 0.000005259 9 7 -0.000000491 0.000004800 0.000000416 10 6 -0.000000038 -0.000000305 0.000000085 11 6 0.000000474 -0.000000637 -0.000001823 12 6 -0.000000157 -0.000001748 0.000001382 13 6 -0.000000018 -0.000000240 -0.000000126 14 6 0.000000584 0.000001021 -0.000003064 15 6 0.000000421 -0.000001153 -0.000001715 16 6 0.000000366 -0.000001688 -0.000000591 17 6 -0.000000054 0.000001395 0.000000250 18 6 0.000000395 -0.000000597 -0.000001255 19 6 0.000000250 -0.000001706 -0.000000674 20 6 -0.000000069 0.000001517 -0.000000031 21 6 -0.000000424 -0.000003173 0.000003645 22 6 0.000000497 -0.000002623 -0.000001602 23 6 0.000000101 -0.000000069 -0.000000328 24 6 0.000000182 0.000000519 -0.000001049 25 6 -0.000001061 -0.000000660 0.000004931 26 6 0.000000265 -0.000000211 -0.000001013 27 6 -0.000000011 0.000002350 -0.000000581 28 6 0.000000076 0.000000889 -0.000000682 29 6 -0.000000207 0.000003461 -0.000000227 30 6 -0.000000230 0.000002713 -0.000000226 31 6 -0.000000062 0.000003947 -0.000000032 32 1 0.000000652 -0.000001800 -0.000002386 33 1 -0.000000265 -0.000001645 0.000001652 34 1 0.000000050 -0.000003153 0.000000758 35 1 0.000000414 0.000002199 -0.000002601 36 1 0.000000606 0.000001328 -0.000003191 37 1 0.000000914 0.000000717 -0.000004431 38 1 -0.000000486 0.000001407 0.000001877 39 1 -0.000000286 0.000002600 0.000000463 40 1 0.000000417 -0.000002916 -0.000001007 41 1 -0.000000251 0.000002761 0.000000228 42 1 -0.000000409 -0.000004176 0.000003038 43 1 0.000000604 -0.000003426 -0.000001694 44 1 -0.000001397 0.000000484 0.000006193 45 1 0.000000395 -0.000001630 -0.000001340 46 1 -0.000000093 0.000002878 -0.000000553 47 1 0.000000149 0.000000346 -0.000000718 48 1 -0.000000340 0.000004883 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000184 RMS 0.000000041 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -3.05D-11 DEPred=-7.30D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.88849635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.302291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564383 2.599756 2 9 0 -3.557553 -0.955285 1.729933 3 9 0 -6.923242 -0.957196 -1.512701 4 8 0 -0.782800 0.323083 -1.210249 5 7 0 -2.190544 1.985941 0.815583 6 7 0 1.565207 -1.041312 0.233676 7 7 0 -1.982717 2.729260 -0.292271 8 7 0 -3.806374 3.454620 0.811055 9 7 0 8.667082 0.760923 -1.745554 10 6 0 -1.503989 -0.181543 -0.113309 11 6 0 -0.863009 -1.542948 0.272756 12 6 0 -1.380967 0.814014 1.059718 13 6 0 -2.968601 -0.394072 -0.487072 14 6 0 -0.774517 -2.470689 -0.935629 15 6 0 0.493455 -1.360924 0.887032 16 6 0 -3.929610 -0.773149 0.442981 17 6 0 -3.407205 -0.213283 -1.795956 18 6 0 2.658374 -0.932559 1.061925 19 6 0 -5.260545 -0.969092 0.133829 20 6 0 -4.733942 -0.399396 -2.159471 21 6 0 -3.286342 2.421607 1.449597 22 6 0 2.399053 -1.179731 2.382781 23 6 0 -5.637133 -0.774508 -1.182897 24 6 0 3.955784 -0.572924 0.480540 25 6 0 -2.976769 3.597027 -0.247096 26 6 0 5.120968 -0.528615 1.253761 27 6 0 4.037059 -0.265572 -0.881575 28 6 0 6.333042 -0.185229 0.687652 29 6 0 5.244434 0.078435 -1.459384 30 6 0 6.401132 0.120785 -0.675780 31 6 0 7.651157 0.474103 -1.265736 32 1 0 -1.516324 -1.984645 1.025812 33 1 0 -0.338646 1.115816 1.145251 34 1 0 -1.705258 0.377029 1.998945 35 1 0 -0.101531 -2.047667 -1.677044 36 1 0 -1.756197 -2.607080 -1.386113 37 1 0 -0.393828 -3.444354 -0.632687 38 1 0 -1.026848 1.259189 -1.300701 39 1 0 -2.679459 0.074630 -2.539647 40 1 0 -5.971755 -1.258815 0.891613 41 1 0 -5.066905 -0.258274 -3.176693 42 1 0 -3.653766 1.967960 2.354793 43 1 0 3.073767 -1.158468 3.221048 44 1 0 -3.098782 4.356360 -1.001143 45 1 0 5.086013 -0.768634 2.306814 46 1 0 3.137334 -0.299915 -1.477248 47 1 0 7.227834 -0.154663 1.292041 48 1 0 5.298317 0.314959 -2.512154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941227 3.369801 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666642 3.075652 4.858863 7 N 5.852276 4.488350 6.283963 2.841157 1.350206 8 N 7.008617 4.511487 5.880377 4.799395 2.183562 9 N 9.328481 12.824432 15.686438 9.475153 11.222662 10 C 3.786655 2.865892 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543393 2.883944 6.361709 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140888 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210182 1.351978 3.580559 3.719852 3.282645 17 C 6.197019 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520941 2.334078 2.340035 4.850408 4.315312 20 C 7.351554 4.101264 2.349997 4.127290 4.583629 21 C 5.785909 3.399345 5.780879 4.212636 1.338861 22 C 1.710312 5.996477 10.105913 5.029165 5.791544 23 C 7.462320 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626101 11.066792 5.110360 6.666138 25 C 6.972034 4.996949 6.157707 4.057077 2.083995 26 C 4.692374 8.702041 12.365274 6.453775 7.744237 27 C 4.963140 8.060633 11.000221 4.866784 6.836132 28 C 6.063412 9.975129 13.459813 7.382115 8.796697 29 C 6.277317 9.418880 12.211786 6.037340 8.005808 30 C 6.748412 10.301495 13.394082 7.206627 8.917392 31 C 8.171193 11.689840 14.646594 8.435492 10.172346 32 H 2.788438 2.392067 6.060896 3.296002 4.032904 33 H 3.236838 3.872038 7.397229 2.524694 2.072516 34 H 3.184707 2.297482 6.429555 3.339576 2.055346 35 H 4.386815 4.974422 6.910273 2.510473 5.181424 36 H 4.820693 3.960183 5.425541 3.092618 5.111944 37 H 3.909460 4.667611 7.042275 3.831247 5.900320 38 H 5.131447 4.526931 6.302759 0.971616 2.522106 39 H 6.390515 4.478960 4.486533 2.329451 3.892263 40 H 6.938971 2.573574 2.603272 5.817685 4.983149 41 H 8.298902 5.180632 2.589083 4.749571 5.408163 42 H 5.648179 2.990831 5.848378 4.863906 2.123795 43 H 2.442502 6.799935 11.062960 6.058424 6.586846 44 H 7.925259 5.990227 6.566739 4.655623 3.121582 45 H 4.421347 8.664806 12.603431 6.928532 7.922105 46 H 4.892420 7.452317 10.082087 3.978300 6.234461 47 H 6.760324 10.823923 14.448654 8.405948 9.670318 48 H 7.097914 9.901275 12.328171 6.218924 8.363555 6 7 8 9 10 6 N 0.000000 7 N 5.203999 0.000000 8 N 7.028560 2.251488 0.000000 9 N 7.589600 10.927241 13.014582 0.000000 10 C 3.206176 2.955331 4.401943 10.344233 0.000000 11 C 2.479798 4.452500 5.824847 10.010196 1.553487 12 C 3.578340 2.420361 3.594055 10.432432 1.543457 13 C 4.636142 3.281023 4.147219 11.760395 1.526419 14 C 2.980722 5.377092 6.881303 10.012147 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526145 16 C 5.505337 4.074046 4.245550 12.877100 2.557947 17 C 5.434145 3.598443 4.517671 12.113630 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826864 4.960194 4.705579 14.159937 3.846170 20 C 6.768936 4.565541 4.953569 13.457530 3.829731 21 C 6.083403 2.197314 1.321093 12.484037 3.520773 22 C 2.309352 6.452598 7.902838 7.752256 4.739259 23 C 7.345173 5.140463 5.021259 14.397385 4.310279 24 C 2.448507 6.838673 8.751082 5.378752 5.505902 25 C 6.509599 1.320303 1.352112 12.077587 4.057656 26 C 3.734550 7.966574 9.785682 4.820137 6.773433 27 C 2.820569 6.749371 8.844448 4.820504 5.594686 28 C 4.865308 8.866022 10.773648 3.501919 7.877856 29 C 4.202023 7.785932 9.923237 3.501742 6.886271 30 C 5.056061 8.788638 10.840586 2.586256 7.930872 31 C 6.448528 9.942077 12.019632 1.159566 9.250657 32 H 3.318612 4.916885 5.905595 10.905061 2.132820 33 H 3.018084 2.715260 4.196049 9.464980 2.150613 34 H 3.977915 3.295398 3.911181 11.034223 2.194112 35 H 2.727933 5.317470 7.084606 9.207684 2.809728 36 H 4.013362 5.452002 6.765721 10.959808 2.750795 37 H 3.219163 6.383883 7.831072 10.051015 3.485419 38 H 3.790168 2.022801 4.123735 9.716915 1.926986 39 H 5.191708 3.547282 4.890958 11.394980 2.708223 40 H 7.568750 5.763570 5.187661 15.010980 4.704392 41 H 7.498578 5.172762 5.592553 13.845913 4.699423 42 H 6.386903 3.221634 2.148621 13.041207 3.915792 43 H 3.348711 7.281886 8.626992 7.722459 5.747014 44 H 7.239644 2.096558 2.144267 12.325456 4.891235 45 H 4.094915 8.304063 9.957295 5.620079 7.044842 46 H 2.438958 6.065888 8.218755 5.636974 4.839032 47 H 5.828519 9.780660 11.619467 3.483780 8.844234 48 H 4.828578 7.985624 10.188060 3.483552 7.229961 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065131 1.390049 3.838856 4.483990 17 C 3.538434 3.649090 1.392205 3.573107 4.871413 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432155 5.994423 5.376884 22 C 3.901946 4.473707 6.137183 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919846 5.544362 6.993952 5.289877 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148108 6.641947 8.275852 6.581932 4.716047 27 C 5.193731 5.855692 7.017935 5.293083 4.109123 28 C 7.334760 7.787352 9.377855 7.640404 5.960100 29 C 6.552103 7.126211 8.283876 6.557448 5.490831 30 C 7.512355 8.003348 9.385765 7.633689 6.287964 31 C 8.884058 9.332874 10.683599 8.931560 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427995 2.676877 3.756187 3.736642 39 H 3.718286 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039862 3.415770 5.640809 6.466018 41 H 5.587649 5.716916 3.413998 5.323696 6.974762 42 H 4.944661 2.859096 3.758303 6.230453 5.516814 43 H 4.933403 5.329792 7.130545 5.814566 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334653 6.773614 8.533634 6.910589 4.843364 46 H 4.539867 5.300196 6.186417 4.506461 3.702115 47 H 8.272123 8.666242 10.353253 8.623463 6.853536 48 H 7.012095 7.590794 8.540820 6.864735 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410796 4.182208 6.836692 4.138304 4.804058 22 C 6.631749 7.218622 1.368577 7.985712 8.492385 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715270 1.466499 9.231353 9.083563 25 C 4.525765 4.135541 7.347484 5.119588 4.766155 26 C 9.090111 9.062558 2.502867 10.451033 10.430058 27 C 8.091965 7.500394 2.474436 9.379308 8.864615 28 C 10.282390 10.051941 3.768524 11.633247 11.429354 29 C 9.407830 8.663097 3.750576 10.676621 10.014312 30 C 10.429524 9.877747 4.258802 11.740444 11.245524 31 C 11.772404 11.092385 5.685472 13.067274 12.447990 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200759 4.651270 4.234474 5.202710 35 H 4.557750 3.782405 4.045057 5.572971 4.940523 36 H 3.381215 2.936676 5.318397 4.156162 3.786677 37 H 4.560061 4.568748 4.300786 5.513565 5.517195 38 H 3.949285 2.842455 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391507 1.079593 42 H 3.353325 4.695458 7.065948 4.017549 5.210541 43 H 7.544098 8.250255 2.210294 8.889744 9.512440 44 H 5.393295 4.648493 8.085404 5.858483 5.160686 45 H 9.206267 9.448593 2.733140 10.574181 10.794238 46 H 7.338455 6.552868 2.660271 8.577164 7.901413 47 H 11.206783 11.074441 4.640910 12.568387 12.452186 48 H 9.750458 8.750891 4.615153 10.960820 10.063842 21 22 23 24 25 21 C 0.000000 22 C 6.794422 0.000000 23 C 4.761449 8.801053 0.000000 24 C 7.896497 2.531827 9.738157 0.000000 25 C 2.087154 7.657227 5.202267 8.122698 0.000000 26 C 8.912071 3.017857 11.033336 1.399102 9.211234 27 C 8.141713 3.764940 9.692255 1.398724 8.032186 28 C 9.995434 4.397587 12.129769 2.417553 10.092165 29 C 9.312720 4.943826 10.918446 2.418304 9.024318 30 C 10.181265 5.202190 12.082158 2.792497 10.010647 31 C 11.436550 6.605410 13.347080 4.219186 11.123987 32 H 4.767348 4.221306 4.829482 5.677520 5.908320 33 H 3.238305 3.781007 6.088313 4.662168 3.880042 34 H 2.642330 4.406381 5.187466 5.937622 4.126721 35 H 6.316114 4.846484 5.701579 4.826162 6.494175 36 H 5.972461 5.788609 4.296659 6.344203 6.424804 37 H 6.863821 4.692733 5.909573 5.329494 7.510080 38 H 3.744418 5.590453 5.040291 5.599650 3.221453 39 H 4.668048 7.182966 3.362981 7.318968 4.213248 40 H 4.590021 8.502955 2.156413 9.959691 5.817714 41 H 5.635133 9.354002 2.137026 9.740804 5.273951 42 H 1.077114 6.822416 4.895930 8.238578 3.143566 43 H 7.510390 1.076282 9.768415 2.937890 8.441074 44 H 3.128030 8.504436 5.727309 8.732704 1.077061 45 H 9.000488 2.719288 11.276701 2.156617 9.517873 46 H 7.565495 4.027277 8.792221 2.139469 7.354025 47 H 10.826351 5.055453 13.115521 3.397027 10.980803 48 H 9.686578 5.882195 11.069685 3.398080 9.185831 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702922 5.016279 6.812749 6.247485 7.052011 34 H 6.926244 6.456356 8.163939 7.768360 8.540104 35 H 6.178319 4.575649 7.103815 5.757345 6.927434 36 H 7.654042 6.268895 8.694922 7.498413 8.630634 37 H 6.517146 5.458879 7.590518 6.699512 7.673562 38 H 6.893269 5.305065 7.759374 6.383443 7.540649 39 H 8.694855 6.926511 9.576438 7.997191 9.270020 40 H 11.122627 10.213084 12.353227 11.537691 12.547842 41 H 11.112820 9.388811 12.037329 10.458787 11.743685 42 H 9.189185 8.637797 10.351421 9.863884 10.662899 43 H 2.908258 4.307750 4.241246 5.305485 5.281394 44 H 9.824045 8.502751 10.603649 9.387219 10.406456 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370281 3.318742 0.000000 34 H 9.910099 2.561286 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970888 2.478178 4.894820 4.821649 1.768291 38 H 8.713515 4.021779 2.544967 3.482257 3.454438 39 H 10.416528 4.278550 4.487978 4.651809 3.448759 40 H 13.901111 4.516160 6.118424 4.701613 6.455990 41 H 12.881662 5.766110 6.551622 6.204153 5.486876 42 H 11.964160 4.685930 3.630311 2.540546 6.708154 43 H 6.614304 5.154664 4.596288 5.166272 5.904617 44 H 11.432546 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834508 5.858952 6.894106 6.664658 46 H 4.584587 5.546184 4.578672 5.999406 3.685757 47 H 2.667728 8.937561 7.673806 8.976778 8.131330 48 H 2.667347 8.015279 6.767077 8.330902 5.952963 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061800 4.609105 2.381027 0.000000 40 H 4.977628 6.181694 5.966463 4.938707 0.000000 41 H 4.436649 6.201671 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556939 5.337557 4.233916 43 H 6.830298 5.665753 6.565541 8.234424 9.341188 44 H 7.102129 8.264603 3.738330 4.569030 6.585338 45 H 7.989583 6.769697 7.381958 9.192488 11.158732 46 H 5.410912 4.803112 4.449987 5.924868 9.460787 47 H 9.690185 8.521524 8.767045 10.624917 13.251741 48 H 7.718319 7.075686 6.508986 7.981442 11.877580 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392881 7.468912 0.000000 44 H 5.468214 4.156292 9.291964 0.000000 45 H 11.550371 9.158329 2.244310 10.207792 0.000000 46 H 8.378507 8.120766 4.776520 7.797225 4.282076 47 H 13.082084 11.137513 4.688813 11.499871 2.448289 48 H 10.402309 10.322760 6.323703 9.440728 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900764 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012099314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613937869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3317 2914. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000643 -0.000003469 -0.000001939 2 9 0.000000414 -0.000003344 -0.000000770 3 9 0.000000190 0.000000017 -0.000000488 4 8 -0.000000194 0.000001297 0.000000646 5 7 -0.000000342 -0.000001826 0.000003091 6 7 0.000000435 0.000000067 -0.000001317 7 7 -0.000000878 -0.000000183 0.000003667 8 7 -0.000001066 -0.000002518 0.000004818 9 7 -0.000000340 0.000004833 0.000000333 10 6 0.000000080 -0.000000270 -0.000000058 11 6 0.000000401 -0.000000589 -0.000001871 12 6 -0.000000194 -0.000001898 0.000001282 13 6 0.000000105 -0.000000183 -0.000000127 14 6 0.000000627 0.000001006 -0.000003132 15 6 0.000000514 -0.000000886 -0.000001737 16 6 0.000000076 -0.000001780 -0.000000481 17 6 -0.000000214 0.000001413 0.000000034 18 6 0.000000264 -0.000000736 -0.000001495 19 6 0.000000297 -0.000001700 -0.000000691 20 6 -0.000000147 0.000001492 0.000000080 21 6 -0.000000761 -0.000002534 0.000003715 22 6 0.000000545 -0.000002297 -0.000001719 23 6 0.000000069 -0.000000043 -0.000000487 24 6 0.000000207 0.000000467 -0.000000903 25 6 -0.000001019 -0.000000276 0.000005543 26 6 0.000000145 -0.000000191 -0.000001060 27 6 -0.000000065 0.000002306 -0.000000560 28 6 0.000000083 0.000000903 -0.000000596 29 6 -0.000000218 0.000003438 -0.000000274 30 6 -0.000000064 0.000002761 -0.000000338 31 6 -0.000000377 0.000003863 0.000000141 32 1 0.000000618 -0.000001825 -0.000002370 33 1 -0.000000222 -0.000001612 0.000001644 34 1 0.000000038 -0.000003174 0.000000815 35 1 0.000000408 0.000002195 -0.000002562 36 1 0.000000595 0.000001341 -0.000003174 37 1 0.000000902 0.000000735 -0.000004410 38 1 -0.000000535 0.000001457 0.000001940 39 1 -0.000000267 0.000002608 0.000000476 40 1 0.000000409 -0.000002920 -0.000001018 41 1 -0.000000223 0.000002766 0.000000256 42 1 -0.000000349 -0.000004205 0.000003110 43 1 0.000000586 -0.000003386 -0.000001670 44 1 -0.000001355 0.000000375 0.000006228 45 1 0.000000411 -0.000001585 -0.000001372 46 1 -0.000000038 0.000002856 -0.000000539 47 1 0.000000140 0.000000376 -0.000000721 48 1 -0.000000334 0.000004857 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000205 RMS 0.000000052 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.36D-11 DEPred=-1.30D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.34382759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -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 0.000286 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.028234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599747 2 9 0 -3.557551 -0.955309 1.729927 3 9 0 -6.923243 -0.957193 -1.512705 4 8 0 -0.782804 0.323101 -1.210242 5 7 0 -2.190553 1.985938 0.815604 6 7 0 1.565211 -1.041313 0.233667 7 7 0 -1.982724 2.729270 -0.292241 8 7 0 -3.806398 3.454600 0.811076 9 7 0 8.667100 0.760884 -1.745554 10 6 0 -1.503991 -0.181536 -0.113307 11 6 0 -0.863007 -1.542943 0.272744 12 6 0 -1.380972 0.814011 1.059729 13 6 0 -2.968602 -0.394066 -0.487072 14 6 0 -0.774513 -2.470672 -0.935649 15 6 0 0.493458 -1.360920 0.887022 16 6 0 -3.929609 -0.773159 0.442978 17 6 0 -3.407209 -0.213261 -1.795954 18 6 0 2.658376 -0.932553 1.061917 19 6 0 -5.260544 -0.969103 0.133823 20 6 0 -4.733946 -0.399375 -2.159470 21 6 0 -3.286360 2.421587 1.449613 22 6 0 2.399051 -1.179717 2.382774 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955789 -0.572924 0.480534 25 6 0 -2.976782 3.597029 -0.247064 26 6 0 5.120958 -0.528544 1.253773 27 6 0 4.037083 -0.265651 -0.881597 28 6 0 6.333035 -0.185169 0.687666 29 6 0 5.244461 0.078346 -1.459405 30 6 0 6.401145 0.120765 -0.675783 31 6 0 7.651173 0.474073 -1.265737 32 1 0 -1.516319 -1.984649 1.025796 33 1 0 -0.338653 1.115816 1.145265 34 1 0 -1.705262 0.377016 1.998952 35 1 0 -0.101526 -2.047642 -1.677059 36 1 0 -1.756192 -2.607060 -1.386135 37 1 0 -0.393822 -3.444339 -0.632716 38 1 0 -1.026851 1.259209 -1.300684 39 1 0 -2.679464 0.074664 -2.539641 40 1 0 -5.971752 -1.258838 0.891603 41 1 0 -5.066909 -0.258241 -3.176690 42 1 0 -3.653787 1.967928 2.354801 43 1 0 3.073764 -1.158452 3.221043 44 1 0 -3.098796 4.356369 -1.001104 45 1 0 5.085989 -0.768496 2.306842 46 1 0 3.137370 -0.300047 -1.477285 47 1 0 7.227815 -0.154547 1.292071 48 1 0 5.298358 0.314808 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673600 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941212 3.369808 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075658 4.858874 7 N 5.852261 4.488359 6.283969 2.841159 1.350206 8 N 7.008604 4.511487 5.880357 4.799389 2.183563 9 N 9.328481 12.824445 15.686453 9.475173 11.222697 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809209 12 C 3.543379 2.883948 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210176 1.351978 3.580559 3.719853 3.282649 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310579 5.664836 19 C 6.520936 2.334078 2.340035 4.850409 4.315315 20 C 7.351551 4.101265 2.349997 4.127291 4.583626 21 C 5.785897 3.399345 5.780864 4.212632 1.338862 22 C 1.710311 5.996472 10.105911 5.029158 5.791533 23 C 7.462317 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066796 5.110366 6.666150 25 C 6.972019 4.996956 6.157705 4.057075 2.083995 26 C 4.692372 8.702032 12.365270 6.453764 7.744211 27 C 4.963143 8.060654 11.000239 4.866820 6.836197 28 C 6.063410 9.975125 13.459813 7.382111 8.796683 29 C 6.277319 9.418901 12.211806 6.037376 8.005873 30 C 6.748412 10.301504 13.394093 7.206643 8.917419 31 C 8.171194 11.689851 14.646607 8.435510 10.172378 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184694 2.297485 6.429554 3.339575 2.055346 35 H 4.386819 4.974420 6.910275 2.510474 5.181425 36 H 4.820698 3.960179 5.425541 3.092616 5.111943 37 H 3.909472 4.667604 7.042273 3.831247 5.900320 38 H 5.131435 4.526935 6.302763 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892258 40 H 6.938967 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648169 2.990827 5.848356 4.863902 2.123796 43 H 2.442501 6.799929 11.062956 6.058416 6.586831 44 H 7.925244 5.990234 6.566739 4.655621 3.121582 45 H 4.421344 8.664786 12.603419 6.928506 7.922042 46 H 4.892425 7.452351 10.082114 3.978365 6.234567 47 H 6.760322 10.823912 14.448649 8.405935 9.670282 48 H 7.097917 9.901306 12.328198 6.218976 8.363651 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927279 13.014631 0.000000 10 C 3.206183 2.955333 4.401937 10.344249 0.000000 11 C 2.479799 4.452502 5.824842 10.010199 1.553488 12 C 3.578352 2.420361 3.594055 10.432459 1.543457 13 C 4.636147 3.281028 4.147206 11.760411 1.526419 14 C 2.980717 5.377094 6.881295 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074054 4.245541 12.877114 2.557947 17 C 5.434151 3.598444 4.517650 12.113647 2.540580 18 C 1.375804 6.064858 7.816862 6.845027 4.389815 19 C 6.826867 4.960202 4.705567 14.159950 3.846170 20 C 6.768941 4.565543 4.953545 13.457547 3.829731 21 C 6.083416 2.197314 1.321092 12.484079 3.520768 22 C 2.309352 6.452584 7.902830 7.752256 4.739254 23 C 7.345177 5.140468 5.021240 14.397399 4.310279 24 C 2.448508 6.838684 8.751100 5.378752 5.505908 25 C 6.509610 1.320303 1.352112 12.077632 4.057655 26 C 3.734553 7.966543 9.785658 4.820137 6.773424 27 C 2.820570 6.749441 8.844523 4.820504 5.594716 28 C 4.865311 8.866004 10.773637 3.501919 7.877852 29 C 4.202024 7.786005 9.923317 3.501742 6.886300 30 C 5.056063 8.788666 10.840624 2.586256 7.930885 31 C 6.448529 9.942111 12.019676 1.159566 9.250673 32 H 3.318611 4.916888 5.905590 10.905061 2.132821 33 H 3.018098 2.715258 4.196052 9.465009 2.150614 34 H 3.977925 3.295398 3.911182 11.034246 2.194112 35 H 2.727927 5.317473 7.084600 9.207678 2.809730 36 H 4.013358 5.452004 6.765708 10.959802 2.750793 37 H 3.219156 6.383885 7.831065 10.051001 3.485419 38 H 3.790174 2.022802 4.123730 9.716941 1.926986 39 H 5.191716 3.547279 4.890936 11.394999 2.708223 40 H 7.568753 5.763579 5.187653 15.010992 4.704393 41 H 7.498584 5.172762 5.592526 13.845930 4.699424 42 H 6.386916 3.221634 2.148621 13.041248 3.915786 43 H 3.348711 7.281869 8.626982 7.722458 5.747007 44 H 7.239654 2.096558 2.144267 12.325504 4.891234 45 H 4.094918 8.303993 9.957228 5.620078 7.044819 46 H 2.438957 6.066007 8.218873 5.636973 4.839082 47 H 5.828521 9.780617 11.619430 3.483780 8.844222 48 H 4.828578 7.985734 10.188178 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838854 4.483990 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432145 5.994418 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497124 24 C 4.919847 5.544373 6.993958 5.289874 3.574060 25 C 5.581895 3.464031 3.998314 6.491620 6.157108 26 C 6.148110 6.641927 8.275845 6.581945 4.716048 27 C 5.193732 5.855743 7.017960 5.293061 4.109124 28 C 7.334762 7.787343 9.377853 7.640414 5.960101 29 C 6.552105 7.126262 8.283901 6.557428 5.490832 30 C 7.512358 8.003370 9.385778 7.633684 6.287966 31 C 8.884060 9.332898 10.683614 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720313 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466018 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944657 2.859096 3.758290 6.230446 5.516815 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334656 6.773566 8.533615 6.910617 4.843366 46 H 4.539868 5.300281 6.186458 4.506419 3.702117 47 H 8.272126 8.666216 10.353244 8.623481 6.853537 48 H 7.012097 7.590866 8.540857 6.864702 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410789 4.182192 6.836699 4.138295 4.804041 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083569 25 C 4.525768 4.135534 7.347486 5.119591 4.766148 26 C 9.090104 9.062553 2.502867 10.451027 10.430055 27 C 8.091986 7.500418 2.474437 9.379328 8.864637 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407853 8.663123 3.750576 10.676641 10.014336 30 C 10.429535 9.877761 4.258803 11.740454 11.245537 31 C 11.772417 11.092401 5.685472 13.067286 12.448005 32 H 2.762491 3.830868 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557750 3.782410 4.045056 5.572971 4.940528 36 H 3.381211 2.936679 5.318397 4.156159 3.786679 37 H 4.560056 4.568752 4.300786 5.513561 5.517197 38 H 3.949289 2.842458 4.895570 4.994732 4.151020 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353312 4.695440 7.065957 4.017532 5.210519 43 H 7.544092 8.250251 2.210294 8.889739 9.512436 44 H 5.393299 4.648486 8.085405 5.858487 5.160680 45 H 9.206249 9.448578 2.733140 10.574166 10.794226 46 H 7.338490 6.552907 2.660272 8.577194 7.901446 47 H 11.206773 11.074434 4.640910 12.568379 12.452181 48 H 9.750490 8.750929 4.615154 10.960849 10.063876 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761434 8.801051 0.000000 24 C 7.896514 2.531827 9.738162 0.000000 25 C 2.087154 7.657214 5.202265 8.122712 0.000000 26 C 8.912049 3.017854 11.033332 1.399103 9.211203 27 C 8.141781 3.764941 9.692274 1.398724 8.032262 28 C 9.995424 4.397585 12.129768 2.417553 10.092148 29 C 9.312791 4.943827 10.918467 2.418304 9.024398 30 C 10.181298 5.202190 12.082169 2.792497 10.010680 31 C 11.436588 6.605410 13.347093 4.219186 11.124027 32 H 4.767345 4.221306 4.829483 5.677520 5.908321 33 H 3.238309 3.780995 6.088313 4.662181 3.880042 34 H 2.642331 4.406373 5.187465 5.937632 4.126722 35 H 6.316111 4.846486 5.701581 4.826159 6.494174 36 H 5.972451 5.788612 4.296659 6.344201 6.424800 37 H 6.863815 4.692743 5.909572 5.329490 7.510079 38 H 3.744414 5.590441 5.040294 5.599656 3.221452 39 H 4.668031 7.182963 3.362981 7.318976 4.213237 40 H 4.590015 8.502952 2.156412 9.959695 5.817719 41 H 5.635114 9.354000 2.137026 9.740811 5.273940 42 H 1.077115 6.822412 4.895909 8.238595 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504422 5.727308 8.732717 1.077061 45 H 9.000428 2.719283 11.276688 2.156618 9.517800 46 H 7.565601 4.027281 8.792251 2.139469 7.354148 47 H 10.826318 5.055450 13.115515 3.397027 10.980759 48 H 9.686680 5.882197 11.069715 3.398080 9.185952 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702898 5.016341 6.812737 6.247544 7.052036 34 H 6.926226 6.456401 8.163930 7.768404 8.540123 35 H 6.178332 4.575624 7.103824 5.757324 6.927429 36 H 7.654054 6.268875 8.694931 7.498395 8.630630 37 H 6.517170 5.458839 7.590535 6.699475 7.673552 38 H 6.893248 5.305116 7.759362 6.383494 7.540668 39 H 8.694851 6.926538 9.576439 7.997219 9.270035 40 H 11.122622 10.213101 12.353225 11.537710 12.547852 41 H 11.112817 9.388833 12.037331 10.458811 11.743698 42 H 9.189167 8.637860 10.351415 9.863951 10.662931 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824012 8.502830 10.603629 9.387303 10.406491 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370309 3.318742 0.000000 34 H 9.910121 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970876 2.478176 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544965 3.482256 3.454439 39 H 10.416546 4.278553 4.487976 4.651807 3.448767 40 H 13.901122 4.516159 6.118426 4.701614 6.455989 41 H 12.881678 5.766114 6.551621 6.204151 5.486882 42 H 11.964197 4.685925 3.630316 2.540547 6.708149 43 H 6.614303 5.154664 4.596274 5.166261 5.904619 44 H 11.432588 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834513 5.858893 6.894062 6.664683 46 H 4.584586 5.546181 4.578773 5.999477 3.685709 47 H 2.667728 8.937565 7.673774 8.976754 8.131346 48 H 2.667348 8.015277 6.767161 8.330964 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061805 4.609112 2.381027 0.000000 40 H 4.977624 6.181688 5.966468 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206931 6.988939 4.556934 5.337539 4.233903 43 H 6.830302 5.665764 6.565527 8.234421 9.341184 44 H 7.102125 8.264602 3.738329 4.569019 6.585345 45 H 7.989608 6.769746 7.381913 9.192474 11.158717 46 H 5.410875 4.803040 4.450079 5.924911 9.460815 47 H 9.690201 8.521555 8.767018 10.624911 13.251732 48 H 7.718289 7.075629 6.509064 7.981483 11.877607 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392878 7.468907 0.000000 44 H 5.468205 4.156292 9.291946 0.000000 45 H 11.550360 9.158275 2.244299 10.207715 0.000000 46 H 8.378539 8.120863 4.776525 7.797353 4.282076 47 H 13.082080 11.137485 4.688806 11.499822 2.448288 48 H 10.402342 10.322853 6.323706 9.440858 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008057071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609895546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 1626. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000637 -0.000002976 -0.000002045 2 9 0.000000408 -0.000003343 -0.000000820 3 9 0.000000070 0.000000009 -0.000000552 4 8 -0.000000257 0.000001456 0.000000609 5 7 -0.000000657 -0.000001728 0.000002849 6 7 0.000000211 0.000000234 -0.000001424 7 7 -0.000000677 -0.000000029 0.000004211 8 7 -0.000000589 -0.000001715 0.000005379 9 7 -0.000000442 0.000004814 0.000000400 10 6 -0.000000017 -0.000000305 0.000000096 11 6 0.000000473 -0.000000672 -0.000001839 12 6 -0.000000108 -0.000001771 0.000001397 13 6 0.000000040 -0.000000224 -0.000000118 14 6 0.000000571 0.000001028 -0.000003050 15 6 0.000000397 -0.000001241 -0.000001764 16 6 0.000000332 -0.000001690 -0.000000608 17 6 -0.000000094 0.000001397 0.000000195 18 6 0.000000371 -0.000000533 -0.000001222 19 6 0.000000184 -0.000001704 -0.000000738 20 6 -0.000000077 0.000001507 0.000000003 21 6 -0.000000648 -0.000003174 0.000003513 22 6 0.000000556 -0.000002729 -0.000001650 23 6 0.000000128 -0.000000067 -0.000000306 24 6 0.000000122 0.000000521 -0.000001051 25 6 -0.000001434 -0.000000990 0.000004815 26 6 0.000000315 -0.000000199 -0.000001033 27 6 -0.000000004 0.000002346 -0.000000560 28 6 0.000000101 0.000000916 -0.000000774 29 6 -0.000000139 0.000003462 -0.000000204 30 6 -0.000000149 0.000002723 -0.000000200 31 6 -0.000000239 0.000003898 0.000000036 32 1 0.000000636 -0.000001798 -0.000002365 33 1 -0.000000255 -0.000001643 0.000001652 34 1 0.000000027 -0.000003160 0.000000783 35 1 0.000000421 0.000002208 -0.000002615 36 1 0.000000597 0.000001326 -0.000003199 37 1 0.000000917 0.000000712 -0.000004430 38 1 -0.000000489 0.000001418 0.000001863 39 1 -0.000000276 0.000002603 0.000000469 40 1 0.000000432 -0.000002914 -0.000001004 41 1 -0.000000245 0.000002761 0.000000236 42 1 -0.000000427 -0.000004224 0.000003072 43 1 0.000000594 -0.000003444 -0.000001709 44 1 -0.000001369 0.000000468 0.000006220 45 1 0.000000392 -0.000001634 -0.000001316 46 1 -0.000000105 0.000002876 -0.000000564 47 1 0.000000114 0.000000347 -0.000000730 48 1 -0.000000348 0.000004878 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 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 0.000000346 RMS 0.000000052 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -8.19D-12 DEPred=-2.03D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.38151932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 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0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 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=-1.725380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564382 2.599754 2 9 0 -3.557552 -0.955291 1.729931 3 9 0 -6.923243 -0.957195 -1.512701 4 8 0 -0.782801 0.323087 -1.210248 5 7 0 -2.190546 1.985940 0.815588 6 7 0 1.565208 -1.041312 0.233674 7 7 0 -1.982718 2.729261 -0.292265 8 7 0 -3.806376 3.454618 0.811062 9 7 0 8.667086 0.760915 -1.745553 10 6 0 -1.503990 -0.181542 -0.113309 11 6 0 -0.863009 -1.542947 0.272752 12 6 0 -1.380968 0.814012 1.059720 13 6 0 -2.968601 -0.394071 -0.487073 14 6 0 -0.774517 -2.470685 -0.935634 15 6 0 0.493456 -1.360924 0.887029 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407207 -0.213278 -1.795956 18 6 0 2.658374 -0.932558 1.061923 19 6 0 -5.260545 -0.969094 0.133828 20 6 0 -4.733944 -0.399391 -2.159471 21 6 0 -3.286344 2.421603 1.449601 22 6 0 2.399052 -1.179731 2.382779 23 6 0 -5.637133 -0.774507 -1.182897 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976772 3.597026 -0.247089 26 6 0 5.120965 -0.528596 1.253764 27 6 0 4.037065 -0.265591 -0.881580 28 6 0 6.333040 -0.185213 0.687656 29 6 0 5.244441 0.078413 -1.459389 30 6 0 6.401135 0.120782 -0.675780 31 6 0 7.651160 0.474098 -1.265735 32 1 0 -1.516323 -1.984646 1.025807 33 1 0 -0.338647 1.115815 1.145254 34 1 0 -1.705259 0.377025 1.998947 35 1 0 -0.101531 -2.047661 -1.677048 36 1 0 -1.756197 -2.607076 -1.386119 37 1 0 -0.393827 -3.444351 -0.632694 38 1 0 -1.026849 1.259193 -1.300698 39 1 0 -2.679460 0.074637 -2.539646 40 1 0 -5.971754 -1.258820 0.891611 41 1 0 -5.066906 -0.258266 -3.176692 42 1 0 -3.653768 1.967955 2.354796 43 1 0 3.073766 -1.158469 3.221046 44 1 0 -3.098785 4.356361 -1.001135 45 1 0 5.086007 -0.768598 2.306821 46 1 0 3.137343 -0.299948 -1.477257 47 1 0 7.227829 -0.154632 1.292050 48 1 0 5.298327 0.314922 -2.512162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518645 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666643 3.075653 4.858864 7 N 5.852272 4.488352 6.283964 2.841156 1.350206 8 N 7.008613 4.511489 5.880377 4.799394 2.183562 9 N 9.328481 12.824435 15.686442 9.475158 11.222668 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210180 1.351978 3.580559 3.719852 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785906 3.399346 5.780878 4.212635 1.338861 22 C 1.710311 5.996476 10.105913 5.029164 5.791543 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066793 5.110361 6.666139 25 C 6.972030 4.996950 6.157705 4.057075 2.083995 26 C 4.692374 8.702038 12.365273 6.453772 7.744229 27 C 4.963141 8.060638 11.000226 4.866793 6.836147 28 C 6.063411 9.975128 13.459813 7.382114 8.796692 29 C 6.277317 9.418885 12.211791 6.037349 8.005823 30 C 6.748412 10.301497 13.394085 7.206631 8.917397 31 C 8.171193 11.689842 14.646597 8.435496 10.172352 32 H 2.788438 2.392066 6.060897 3.296002 4.032905 33 H 3.236834 3.872038 7.397229 2.524694 2.072516 34 H 3.184704 2.297482 6.429554 3.339576 2.055346 35 H 4.386816 4.974421 6.910274 2.510474 5.181424 36 H 4.820694 3.960183 5.425541 3.092617 5.111943 37 H 3.909463 4.667610 7.042275 3.831247 5.900320 38 H 5.131445 4.526932 6.302759 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648176 2.990833 5.848376 4.863906 2.123796 43 H 2.442502 6.799933 11.062959 6.058423 6.586844 44 H 7.925255 5.990228 6.566738 4.655621 3.121582 45 H 4.421346 8.664800 12.603428 6.928525 7.922087 46 H 4.892421 7.452326 10.082094 3.978316 6.234486 47 H 6.760324 10.823920 14.448652 8.405944 9.670307 48 H 7.097915 9.901282 12.328178 6.218936 8.363578 6 7 8 9 10 6 N 0.000000 7 N 5.204000 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589600 10.927249 13.014590 0.000000 10 C 3.206178 2.955331 4.401943 10.344236 0.000000 11 C 2.479799 4.452500 5.824847 10.010197 1.553487 12 C 3.578342 2.420361 3.594055 10.432438 1.543457 13 C 4.636143 3.281024 4.147219 11.760399 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924610 6.456297 8.845390 2.526145 16 C 5.505337 4.074047 4.245551 12.877103 2.557947 17 C 5.434146 3.598443 4.517670 12.113634 2.540579 18 C 1.375804 6.064856 7.816856 6.845027 4.389814 19 C 6.826865 4.960195 4.705581 14.159940 3.846170 20 C 6.768937 4.565541 4.953568 13.457534 3.829731 21 C 6.083405 2.197314 1.321092 12.484045 3.520773 22 C 2.309352 6.452596 7.902836 7.752256 4.739258 23 C 7.345174 5.140464 5.021260 14.397388 4.310279 24 C 2.448507 6.838675 8.751084 5.378752 5.505903 25 C 6.509600 1.320303 1.352112 12.077596 4.057655 26 C 3.734551 7.966565 9.785673 4.820137 6.773430 27 C 2.820569 6.749387 8.844465 4.820504 5.594693 28 C 4.865309 8.866016 10.773641 3.501919 7.877855 29 C 4.202024 7.785949 9.923255 3.501742 6.886278 30 C 5.056062 8.788643 10.840592 2.586256 7.930874 31 C 6.448528 9.942084 12.019639 1.159566 9.250661 32 H 3.318612 4.916885 5.905595 10.905061 2.132820 33 H 3.018086 2.715260 4.196049 9.464986 2.150613 34 H 3.977917 3.295398 3.911181 11.034228 2.194112 35 H 2.727932 5.317469 7.084606 9.207683 2.809728 36 H 4.013362 5.452002 6.765721 10.959807 2.750795 37 H 3.219162 6.383883 7.831073 10.051013 3.485419 38 H 3.790169 2.022801 4.123735 9.716921 1.926986 39 H 5.191710 3.547280 4.890956 11.394984 2.708223 40 H 7.568751 5.763571 5.187663 15.010983 4.704393 41 H 7.498580 5.172761 5.592552 13.845917 4.699424 42 H 6.386905 3.221634 2.148621 13.041214 3.915792 43 H 3.348711 7.281884 8.626990 7.722459 5.747013 44 H 7.239645 2.096558 2.144267 12.325466 4.891234 45 H 4.094916 8.304044 9.957275 5.620078 7.044836 46 H 2.438958 6.065917 8.218783 5.636973 4.839044 47 H 5.828519 9.780648 11.619453 3.483779 8.844230 48 H 4.828578 7.985650 10.188087 3.483552 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712490 4.803955 2.431744 4.633044 6.126289 21 C 4.793244 2.523255 3.432155 5.994423 5.376884 22 C 3.901946 4.473706 6.137183 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993953 5.289877 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641941 8.275850 6.581936 4.716048 27 C 5.193731 5.855704 7.017941 5.293078 4.109123 28 C 7.334760 7.787349 9.377854 7.640407 5.960100 29 C 6.552104 7.126223 8.283882 6.557444 5.490831 30 C 7.512356 8.003353 9.385768 7.633689 6.287964 31 C 8.884058 9.332878 10.683603 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217854 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039862 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944662 2.859096 3.758303 6.230453 5.516815 43 H 4.933402 5.329790 7.130544 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334654 6.773601 8.533629 6.910597 4.843365 46 H 4.539867 5.300216 6.186427 4.506451 3.702116 47 H 8.272124 8.666235 10.353250 8.623469 6.853536 48 H 7.012096 7.590811 8.540829 6.864727 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182206 6.836692 4.138304 4.804056 22 C 6.631748 7.218622 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715271 1.466499 9.231354 9.083564 25 C 4.525765 4.135539 7.347483 5.119587 4.766152 26 C 9.090109 9.062557 2.502867 10.451031 10.430057 27 C 8.091970 7.500400 2.474437 9.379313 8.864621 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407836 8.663103 3.750576 10.676626 10.014318 30 C 10.429527 9.877750 4.258802 11.740446 11.245528 31 C 11.772407 11.092389 5.685472 13.067276 12.447994 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234473 5.202709 35 H 4.557750 3.782406 4.045058 5.572971 4.940524 36 H 3.381214 2.936677 5.318398 4.156162 3.786677 37 H 4.560060 4.568749 4.300786 5.513565 5.517195 38 H 3.949286 2.842456 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353325 4.695457 7.065949 4.017548 5.210539 43 H 7.544097 8.250255 2.210294 8.889743 9.512439 44 H 5.393295 4.648490 8.085403 5.858482 5.160684 45 H 9.206262 9.448589 2.733140 10.574177 10.794235 46 H 7.338464 6.552878 2.660271 8.577172 7.901421 47 H 11.206780 11.074439 4.640910 12.568385 12.452184 48 H 9.750466 8.750901 4.615153 10.960827 10.063851 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761447 8.801053 0.000000 24 C 7.896499 2.531827 9.738159 0.000000 25 C 2.087154 7.657225 5.202265 8.122701 0.000000 26 C 8.912063 3.017857 11.033335 1.399103 9.211225 27 C 8.141728 3.764940 9.692260 1.398723 8.032204 28 C 9.995429 4.397587 12.129769 2.417553 10.092159 29 C 9.312736 4.943826 10.918451 2.418304 9.024336 30 C 10.181271 5.202190 12.082161 2.792497 10.010654 31 C 11.436557 6.605410 13.347083 4.219186 11.123995 32 H 4.767348 4.221306 4.829482 5.677520 5.908320 33 H 3.238306 3.781005 6.088313 4.662170 3.880042 34 H 2.642330 4.406380 5.187465 5.937624 4.126721 35 H 6.316114 4.846485 5.701579 4.826162 6.494174 36 H 5.972460 5.788609 4.296659 6.344203 6.424802 37 H 6.863820 4.692734 5.909573 5.329493 7.510079 38 H 3.744417 5.590452 5.040291 5.599652 3.221452 39 H 4.668046 7.182965 3.362981 7.318970 4.213245 40 H 4.590021 8.502955 2.156413 9.959692 5.817714 41 H 5.635131 9.354002 2.137026 9.740806 5.273947 42 H 1.077115 6.822415 4.895928 8.238580 3.143566 43 H 7.510389 1.076282 9.768414 2.937890 8.441073 44 H 3.128030 8.504434 5.727307 8.732706 1.077061 45 H 9.000470 2.719287 11.276697 2.156617 9.517853 46 H 7.565520 4.027278 8.792229 2.139469 7.354055 47 H 10.826340 5.055452 13.115520 3.397027 10.980790 48 H 9.686602 5.882196 11.069692 3.398080 9.185860 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492686 8.367459 33 H 5.702914 5.016293 6.812744 6.247499 7.052016 34 H 6.926239 6.456367 8.163936 7.768371 8.540108 35 H 6.178323 4.575644 7.103819 5.757341 6.927434 36 H 7.654046 6.268891 8.694925 7.498409 8.630634 37 H 6.517153 5.458869 7.590523 6.699504 7.673560 38 H 6.893264 5.305078 7.759371 6.383455 7.540653 39 H 8.694854 6.926518 9.576438 7.997198 9.270024 40 H 11.122626 10.213088 12.353226 11.537695 12.547844 41 H 11.112819 9.388817 12.037330 10.458793 11.743688 42 H 9.189177 8.637811 10.351417 9.863899 10.662904 43 H 2.908257 4.307751 4.241245 5.305486 5.281394 44 H 9.824035 8.502769 10.603642 9.387239 10.406463 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910104 2.561286 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970886 2.478178 4.894820 4.821649 1.768291 38 H 8.713521 4.021779 2.544968 3.482257 3.454438 39 H 10.416532 4.278550 4.487977 4.651809 3.448760 40 H 13.901113 4.516160 6.118424 4.701612 6.455990 41 H 12.881666 5.766111 6.551622 6.204152 5.486877 42 H 11.964166 4.685930 3.630311 2.540546 6.708155 43 H 6.614304 5.154664 4.596286 5.166271 5.904617 44 H 11.432555 6.842591 4.767230 5.174699 7.102949 45 H 4.570281 6.834510 5.858935 6.894094 6.664665 46 H 4.584587 5.546183 4.578696 5.999423 3.685746 47 H 2.667728 8.937562 7.673796 8.976771 8.131335 48 H 2.667347 8.015279 6.767097 8.330917 5.952955 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337555 4.233916 43 H 6.830299 5.665755 6.565540 8.234424 9.341187 44 H 7.102127 8.264602 3.738329 4.569026 6.585339 45 H 7.989590 6.769710 7.381947 9.192484 11.158728 46 H 5.410904 4.803094 4.450011 5.924879 9.460794 47 H 9.690190 8.521533 8.767038 10.624916 13.251738 48 H 7.718312 7.075673 6.509005 7.981452 11.877586 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392881 7.468911 0.000000 44 H 5.468211 4.156292 9.291961 0.000000 45 H 11.550368 9.158313 2.244307 10.207771 0.000000 46 H 8.378516 8.120789 4.776521 7.797256 4.282076 47 H 13.082083 11.137502 4.688811 11.499857 2.448289 48 H 10.402317 10.322781 6.323704 9.440759 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011138218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612976772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000689 -0.000003553 -0.000002003 2 9 0.000000387 -0.000003331 -0.000000850 3 9 0.000000131 0.000000011 -0.000000510 4 8 -0.000000209 0.000001300 0.000000654 5 7 -0.000000456 -0.000001694 0.000003177 6 7 0.000000325 0.000000027 -0.000001391 7 7 -0.000001161 -0.000000522 0.000003549 8 7 -0.000001488 -0.000002879 0.000004630 9 7 -0.000000380 0.000004823 0.000000350 10 6 0.000000039 -0.000000282 -0.000000029 11 6 0.000000418 -0.000000577 -0.000001861 12 6 -0.000000209 -0.000001860 0.000001299 13 6 0.000000026 -0.000000214 -0.000000124 14 6 0.000000635 0.000001013 -0.000003119 15 6 0.000000497 -0.000000824 -0.000001693 16 6 0.000000178 -0.000001759 -0.000000498 17 6 -0.000000146 0.000001410 0.000000130 18 6 0.000000298 -0.000000803 -0.000001481 19 6 0.000000341 -0.000001702 -0.000000638 20 6 -0.000000123 0.000001506 0.000000027 21 6 -0.000000406 -0.000002554 0.000003885 22 6 0.000000467 -0.000002232 -0.000001605 23 6 0.000000060 -0.000000052 -0.000000463 24 6 0.000000262 0.000000476 -0.000000935 25 6 -0.000000513 0.000000213 0.000005712 26 6 0.000000171 -0.000000197 -0.000001011 27 6 -0.000000043 0.000002325 -0.000000620 28 6 0.000000061 0.000000899 -0.000000608 29 6 -0.000000202 0.000003441 -0.000000252 30 6 -0.000000100 0.000002765 -0.000000371 31 6 -0.000000315 0.000003877 0.000000119 32 1 0.000000644 -0.000001820 -0.000002387 33 1 -0.000000250 -0.000001612 0.000001644 34 1 0.000000063 -0.000003156 0.000000775 35 1 0.000000400 0.000002187 -0.000002562 36 1 0.000000607 0.000001342 -0.000003170 37 1 0.000000902 0.000000733 -0.000004419 38 1 -0.000000525 0.000001450 0.000001934 39 1 -0.000000276 0.000002605 0.000000471 40 1 0.000000401 -0.000002922 -0.000001016 41 1 -0.000000234 0.000002767 0.000000241 42 1 -0.000000333 -0.000004162 0.000003056 43 1 0.000000596 -0.000003375 -0.000001661 44 1 -0.000001396 0.000000416 0.000006174 45 1 0.000000405 -0.000001587 -0.000001377 46 1 -0.000000052 0.000002855 -0.000000537 47 1 0.000000154 0.000000371 -0.000000703 48 1 -0.000000342 0.000004857 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000067 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.23D-11 DEPred=-1.73D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.35655579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01446 0.00000 0.00000 0.00001 0.00001 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 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0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.768810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564375 2.599745 2 9 0 -3.557550 -0.955311 1.729926 3 9 0 -6.923243 -0.957192 -1.512704 4 8 0 -0.782805 0.323103 -1.210243 5 7 0 -2.190554 1.985937 0.815606 6 7 0 1.565212 -1.041313 0.233665 7 7 0 -1.982726 2.729270 -0.292239 8 7 0 -3.806401 3.454598 0.811079 9 7 0 8.667103 0.760880 -1.745553 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863006 -1.542942 0.272742 12 6 0 -1.380972 0.814010 1.059729 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470670 -0.935652 15 6 0 0.493458 -1.360920 0.887020 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213259 -1.795953 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399373 -2.159469 21 6 0 -3.286361 2.421585 1.449615 22 6 0 2.399050 -1.179716 2.382773 23 6 0 -5.637134 -0.774503 -1.182900 24 6 0 3.955789 -0.572925 0.480534 25 6 0 -2.976783 3.597031 -0.247059 26 6 0 5.120956 -0.528536 1.253775 27 6 0 4.037086 -0.265660 -0.881600 28 6 0 6.333035 -0.185161 0.687668 29 6 0 5.244465 0.078335 -1.459408 30 6 0 6.401146 0.120763 -0.675783 31 6 0 7.651175 0.474070 -1.265736 32 1 0 -1.516319 -1.984649 1.025794 33 1 0 -0.338653 1.115816 1.145265 34 1 0 -1.705262 0.377015 1.998952 35 1 0 -0.101526 -2.047639 -1.677062 36 1 0 -1.756192 -2.607059 -1.386138 37 1 0 -0.393821 -3.444338 -0.632720 38 1 0 -1.026852 1.259211 -1.300684 39 1 0 -2.679465 0.074667 -2.539641 40 1 0 -5.971752 -1.258840 0.891603 41 1 0 -5.066911 -0.258238 -3.176689 42 1 0 -3.653788 1.967925 2.354803 43 1 0 3.073763 -1.158451 3.221042 44 1 0 -3.098799 4.356371 -1.001098 45 1 0 5.085985 -0.768480 2.306845 46 1 0 3.137374 -0.300062 -1.477290 47 1 0 7.227813 -0.154533 1.292075 48 1 0 5.298363 0.314790 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673600 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941211 3.369808 6.039982 2.975036 0.000000 6 N 2.557699 5.337498 8.666646 3.075659 4.858876 7 N 5.852261 4.488359 6.283968 2.841159 1.350206 8 N 7.008603 4.511486 5.880354 4.799389 2.183563 9 N 9.328481 12.824446 15.686455 9.475176 11.222701 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543378 2.883948 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210175 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664837 19 C 6.520935 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583626 21 C 5.785896 3.399346 5.780864 4.212632 1.338862 22 C 1.710311 5.996471 10.105910 5.029158 5.791532 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066797 5.110368 6.666152 25 C 6.972018 4.996957 6.157707 4.057077 2.083995 26 C 4.692372 8.702031 12.365270 6.453764 7.744207 27 C 4.963143 8.060656 11.000242 4.866825 6.836204 28 C 6.063410 9.975124 13.459813 7.382111 8.796681 29 C 6.277319 9.418904 12.211809 6.037381 8.005881 30 C 6.748412 10.301505 13.394095 7.206645 8.917422 31 C 8.171194 11.689852 14.646609 8.435513 10.172382 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184692 2.297486 6.429554 3.339575 2.055346 35 H 4.386819 4.974419 6.910275 2.510474 5.181425 36 H 4.820698 3.960179 5.425541 3.092615 5.111943 37 H 3.909472 4.667604 7.042274 3.831247 5.900321 38 H 5.131434 4.526935 6.302763 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892258 40 H 6.938966 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648167 2.990827 5.848356 4.863901 2.123795 43 H 2.442501 6.799927 11.062955 6.058415 6.586830 44 H 7.925243 5.990235 6.566740 4.655622 3.121583 45 H 4.421343 8.664782 12.603418 6.928503 7.922035 46 H 4.892425 7.452355 10.082118 3.978373 6.234579 47 H 6.760321 10.823910 14.448648 8.405933 9.670277 48 H 7.097917 9.901310 12.328203 6.218983 8.363663 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589602 10.927284 13.014637 0.000000 10 C 3.206184 2.955333 4.401936 10.344251 0.000000 11 C 2.479799 4.452502 5.824842 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432461 1.543457 13 C 4.636148 3.281027 4.147205 11.760413 1.526419 14 C 2.980717 5.377094 6.881294 10.012140 2.539395 15 C 1.295252 4.924612 6.456296 8.845391 2.526145 16 C 5.505341 4.074053 4.245540 12.877115 2.557947 17 C 5.434151 3.598443 4.517648 12.113650 2.540580 18 C 1.375804 6.064859 7.816863 6.845027 4.389815 19 C 6.826868 4.960201 4.705566 14.159952 3.846170 20 C 6.768942 4.565542 4.953543 13.457550 3.829731 21 C 6.083417 2.197314 1.321092 12.484083 3.520768 22 C 2.309352 6.452583 7.902829 7.752256 4.739253 23 C 7.345177 5.140467 5.021238 14.397402 4.310279 24 C 2.448508 6.838687 8.751102 5.378752 5.505909 25 C 6.509612 1.320303 1.352112 12.077637 4.057656 26 C 3.734553 7.966541 9.785655 4.820137 6.773423 27 C 2.820570 6.749451 8.844532 4.820504 5.594719 28 C 4.865311 8.866003 10.773636 3.501919 7.877852 29 C 4.202024 7.786015 9.923327 3.501742 6.886304 30 C 5.056063 8.788671 10.840628 2.586256 7.930887 31 C 6.448530 9.942116 12.019681 1.159566 9.250674 32 H 3.318611 4.916888 5.905590 10.905062 2.132821 33 H 3.018099 2.715258 4.196052 9.465012 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727927 5.317472 7.084599 9.207678 2.809729 36 H 4.013358 5.452003 6.765707 10.959802 2.750793 37 H 3.219155 6.383885 7.831064 10.051000 3.485419 38 H 3.790176 2.022803 4.123731 9.716944 1.926986 39 H 5.191716 3.547278 4.890934 11.395002 2.708223 40 H 7.568753 5.763578 5.187652 15.010993 4.704393 41 H 7.498584 5.172761 5.592524 13.845934 4.699424 42 H 6.386916 3.221634 2.148621 13.041251 3.915786 43 H 3.348711 7.281868 8.626980 7.722458 5.747006 44 H 7.239656 2.096558 2.144267 12.325510 4.891235 45 H 4.094919 8.303986 9.957220 5.620078 7.044816 46 H 2.438957 6.066023 8.218887 5.636973 4.839088 47 H 5.828521 9.780613 11.619425 3.483780 8.844220 48 H 4.828578 7.985748 10.188192 3.483552 7.230008 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432145 5.994418 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544374 6.993958 5.289874 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157109 26 C 6.148110 6.641925 8.275844 6.581947 4.716048 27 C 5.193732 5.855749 7.017963 5.293058 4.109125 28 C 7.334762 7.787341 9.377852 7.640415 5.960101 29 C 6.552106 7.126267 8.283905 6.557426 5.490832 30 C 7.512358 8.003372 9.385779 7.633684 6.287966 31 C 8.884061 9.332900 10.683616 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944656 2.859095 3.758289 6.230445 5.516815 43 H 4.933402 5.329779 7.130538 5.814572 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773560 8.533613 6.910620 4.843366 46 H 4.539869 5.300290 6.186463 4.506414 3.702117 47 H 8.272126 8.666213 10.353243 8.623483 6.853537 48 H 7.012097 7.590874 8.540862 6.864699 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410789 4.182192 6.836699 4.138295 4.804040 22 C 6.631744 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231357 9.083570 25 C 4.525770 4.135536 7.347487 5.119592 4.766149 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091989 7.500422 2.474437 9.379330 8.864640 28 C 10.282387 10.051942 3.768524 11.633244 11.429355 29 C 9.407855 8.663127 3.750576 10.676644 10.014339 30 C 10.429536 9.877763 4.258803 11.740455 11.245540 31 C 11.772419 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557750 3.782410 4.045056 5.572971 4.940528 36 H 3.381212 2.936679 5.318397 4.156159 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949289 2.842457 4.895571 4.994732 4.151020 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353312 4.695439 7.065956 4.017532 5.210518 43 H 7.544091 8.250251 2.210294 8.889738 9.512435 44 H 5.393300 4.648487 8.085407 5.858487 5.160681 45 H 9.206246 9.448576 2.733140 10.574164 10.794224 46 H 7.338494 6.552913 2.660272 8.577198 7.901451 47 H 11.206772 11.074434 4.640910 12.568378 12.452180 48 H 9.750494 8.750934 4.615154 10.960853 10.063881 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761434 8.801050 0.000000 24 C 7.896515 2.531827 9.738163 0.000000 25 C 2.087154 7.657213 5.202266 8.122714 0.000000 26 C 8.912045 3.017854 11.033331 1.399103 9.211199 27 C 8.141788 3.764942 9.692277 1.398724 8.032271 28 C 9.995422 4.397585 12.129769 2.417553 10.092146 29 C 9.312799 4.943827 10.918470 2.418304 9.024408 30 C 10.181301 5.202190 12.082171 2.792497 10.010684 31 C 11.436592 6.605410 13.347095 4.219186 11.124032 32 H 4.767345 4.221306 4.829483 5.677520 5.908322 33 H 3.238309 3.780994 6.088313 4.662183 3.880042 34 H 2.642331 4.406371 5.187465 5.937632 4.126722 35 H 6.316110 4.846487 5.701581 4.826159 6.494175 36 H 5.972451 5.788613 4.296659 6.344201 6.424801 37 H 6.863815 4.692743 5.909573 5.329489 7.510080 38 H 3.744414 5.590441 5.040294 5.599658 3.221453 39 H 4.668031 7.182963 3.362981 7.318977 4.213239 40 H 4.590015 8.502951 2.156412 9.959695 5.817721 41 H 5.635113 9.354000 2.137026 9.740812 5.273942 42 H 1.077114 6.822410 4.895909 8.238596 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441057 44 H 3.128030 8.504421 5.727309 8.732720 1.077061 45 H 9.000419 2.719283 11.276686 2.156618 9.517791 46 H 7.565614 4.027281 8.792255 2.139469 7.354164 47 H 10.826313 5.055449 13.115515 3.397027 10.980753 48 H 9.686692 5.882197 11.069719 3.398080 9.185967 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702894 5.016348 6.812735 6.247551 7.052038 34 H 6.926223 6.456405 8.163928 7.768408 8.540124 35 H 6.178334 4.575622 7.103826 5.757322 6.927429 36 H 7.654055 6.268873 8.694932 7.498393 8.630630 37 H 6.517172 5.458834 7.590536 6.699470 7.673550 38 H 6.893247 5.305123 7.759361 6.383500 7.540671 39 H 8.694851 6.926542 9.576439 7.997224 9.270038 40 H 11.122620 10.213103 12.353224 11.537712 12.547853 41 H 11.112817 9.388836 12.037331 10.458814 11.743700 42 H 9.189163 8.637867 10.351412 9.863957 10.662934 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824008 8.502840 10.603628 9.387315 10.406496 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370311 3.318743 0.000000 34 H 9.910122 2.561288 1.772633 0.000000 35 H 8.162878 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478176 4.894821 4.821650 1.768291 38 H 8.713542 4.021779 2.544964 3.482256 3.454439 39 H 10.416548 4.278553 4.487975 4.651807 3.448767 40 H 13.901123 4.516159 6.118426 4.701614 6.455989 41 H 12.881681 5.766114 6.551620 6.204151 5.486883 42 H 11.964200 4.685924 3.630316 2.540547 6.708149 43 H 6.614303 5.154664 4.596273 5.166259 5.904620 44 H 11.432594 6.842593 4.767229 5.174700 7.102951 45 H 4.570281 6.834514 5.858886 6.894055 6.664686 46 H 4.584586 5.546180 4.578785 5.999484 3.685704 47 H 2.667728 8.937565 7.673770 8.976750 8.131349 48 H 2.667348 8.015277 6.767170 8.330970 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977624 6.181688 5.966468 4.938707 0.000000 41 H 4.436653 6.201676 4.705754 2.493301 4.286134 42 H 6.206931 6.988939 4.556935 5.337538 4.233902 43 H 6.830302 5.665765 6.565526 8.234420 9.341183 44 H 7.102126 8.264603 3.738330 4.569020 6.585346 45 H 7.989611 6.769751 7.381909 9.192472 11.158715 46 H 5.410871 4.803031 4.450090 5.924917 9.460818 47 H 9.690204 8.521558 8.767016 10.624911 13.251731 48 H 7.718287 7.075622 6.509073 7.981489 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468206 4.156292 9.291945 0.000000 45 H 11.550359 9.158267 2.244298 10.207707 0.000000 46 H 8.378544 8.120873 4.776525 7.797370 4.282076 47 H 13.082081 11.137479 4.688805 11.499817 2.448288 48 H 10.402347 10.322864 6.323706 9.440874 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007335142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609173619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3533. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000002855 -0.000002013 2 9 0.000000426 -0.000003348 -0.000000779 3 9 0.000000096 0.000000012 -0.000000542 4 8 -0.000000243 0.000001476 0.000000615 5 7 -0.000000626 -0.000001791 0.000002710 6 7 0.000000273 0.000000271 -0.000001366 7 7 -0.000000333 0.000000337 0.000004485 8 7 -0.000000174 -0.000001220 0.000005733 9 7 -0.000000426 0.000004816 0.000000395 10 6 -0.000000018 -0.000000288 0.000000084 11 6 0.000000473 -0.000000682 -0.000001847 12 6 -0.000000102 -0.000001787 0.000001382 13 6 0.000000070 -0.000000211 -0.000000129 14 6 0.000000558 0.000001028 -0.000003061 15 6 0.000000412 -0.000001339 -0.000001788 16 6 0.000000292 -0.000001694 -0.000000612 17 6 -0.000000120 0.000001395 0.000000162 18 6 0.000000370 -0.000000441 -0.000001227 19 6 0.000000161 -0.000001706 -0.000000759 20 6 -0.000000086 0.000001502 0.000000023 21 6 -0.000000932 -0.000003296 0.000003293 22 6 0.000000618 -0.000002826 -0.000001736 23 6 0.000000132 -0.000000063 -0.000000315 24 6 0.000000084 0.000000522 -0.000001027 25 6 -0.000001950 -0.000001629 0.000004452 26 6 0.000000286 -0.000000201 -0.000001058 27 6 -0.000000033 0.000002329 -0.000000512 28 6 0.000000110 0.000000914 -0.000000754 29 6 -0.000000163 0.000003458 -0.000000224 30 6 -0.000000136 0.000002715 -0.000000170 31 6 -0.000000231 0.000003905 0.000000027 32 1 0.000000620 -0.000001800 -0.000002359 33 1 -0.000000238 -0.000001653 0.000001655 34 1 0.000000012 -0.000003168 0.000000803 35 1 0.000000423 0.000002209 -0.000002609 36 1 0.000000592 0.000001323 -0.000003203 37 1 0.000000917 0.000000711 -0.000004424 38 1 -0.000000490 0.000001408 0.000001862 39 1 -0.000000278 0.000002603 0.000000470 40 1 0.000000432 -0.000002913 -0.000001007 41 1 -0.000000239 0.000002760 0.000000243 42 1 -0.000000451 -0.000004250 0.000003111 43 1 0.000000593 -0.000003461 -0.000001715 44 1 -0.000001340 0.000000452 0.000006270 45 1 0.000000395 -0.000001635 -0.000001317 46 1 -0.000000095 0.000002878 -0.000000561 47 1 0.000000111 0.000000349 -0.000000738 48 1 -0.000000343 0.000004883 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000766 RMS 0.000000091 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.46D-11 DEPred=-2.77D-11 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.53908903D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Quartic linear search produced a step of -0.25879. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.467433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564395 2.599732 2 9 0 -3.557543 -0.955316 1.729927 3 9 0 -6.923251 -0.957187 -1.512687 4 8 0 -0.782811 0.323107 -1.210249 5 7 0 -2.190549 1.985937 0.815609 6 7 0 1.565211 -1.041309 0.233658 7 7 0 -1.982722 2.729273 -0.292234 8 7 0 -3.806393 3.454601 0.811090 9 7 0 8.667110 0.760883 -1.745539 10 6 0 -1.503993 -0.181534 -0.113313 11 6 0 -0.863007 -1.542942 0.272730 12 6 0 -1.380968 0.814008 1.059726 13 6 0 -2.968606 -0.394063 -0.487072 14 6 0 -0.774513 -2.470664 -0.935669 15 6 0 0.493457 -1.360924 0.887009 16 6 0 -3.929608 -0.773160 0.442981 17 6 0 -3.407219 -0.213252 -1.795950 18 6 0 2.658375 -0.932558 1.061911 19 6 0 -5.260544 -0.969104 0.133833 20 6 0 -4.733958 -0.399365 -2.159461 21 6 0 -3.286355 2.421583 1.449620 22 6 0 2.399050 -1.179739 2.382764 23 6 0 -5.637141 -0.774499 -1.182888 24 6 0 3.955789 -0.572925 0.480533 25 6 0 -2.976783 3.597029 -0.247055 26 6 0 5.120946 -0.528490 1.253788 27 6 0 4.037098 -0.265704 -0.881609 28 6 0 6.333026 -0.185116 0.687685 29 6 0 5.244479 0.078292 -1.459413 30 6 0 6.401150 0.120764 -0.675775 31 6 0 7.651180 0.474072 -1.265725 32 1 0 -1.516319 -1.984654 1.025779 33 1 0 -0.338648 1.115812 1.145259 34 1 0 -1.705255 0.377011 1.998949 35 1 0 -0.101524 -2.047630 -1.677076 36 1 0 -1.756192 -2.607047 -1.386158 37 1 0 -0.393825 -3.444334 -0.632742 38 1 0 -1.026857 1.259216 -1.300686 39 1 0 -2.679478 0.074676 -2.539640 40 1 0 -5.971749 -1.258843 0.891615 41 1 0 -5.066926 -0.258227 -3.176678 42 1 0 -3.653780 1.967922 2.354809 43 1 0 3.073762 -1.158490 3.221033 44 1 0 -3.098799 4.356371 -1.001092 45 1 0 5.085966 -0.768395 2.306866 46 1 0 3.137395 -0.300140 -1.477310 47 1 0 7.227795 -0.154451 1.292102 48 1 0 5.298387 0.314713 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724073 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941216 3.369810 6.039985 2.975034 0.000000 6 N 2.557699 5.337492 8.666648 3.075663 4.858869 7 N 5.852265 4.488362 6.283974 2.841157 1.350206 8 N 7.008607 4.511491 5.880359 4.799386 2.183563 9 N 9.328481 12.824443 15.686470 9.475187 11.222699 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344870 2.384911 3.809209 12 C 3.543382 2.883948 6.361709 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822543 14 C 3.954061 4.140887 6.358501 2.807244 4.993337 15 C 1.743265 4.157600 7.805710 2.977132 4.290741 16 C 5.210168 1.351978 3.580559 3.719853 3.282650 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251752 9.921528 4.310587 5.664833 19 C 6.520927 2.334078 2.340035 4.850409 4.315317 20 C 7.351548 4.101265 2.349997 4.127291 4.583627 21 C 5.785899 3.399347 5.780862 4.212629 1.338862 22 C 1.710311 5.996462 10.105907 5.029168 5.791536 23 C 7.462310 3.583562 1.340232 4.976948 4.846957 24 C 3.971400 7.626098 11.066802 5.110376 6.666147 25 C 6.972023 4.996957 6.157704 4.057070 2.083995 26 C 4.692371 8.702015 12.365268 6.453762 7.744178 27 C 4.963144 8.060662 11.000257 4.866850 6.836229 28 C 6.063410 9.975111 13.459815 7.382112 8.796656 29 C 6.277320 9.418908 12.211827 6.037403 8.005902 30 C 6.748413 10.301501 13.394105 7.206656 8.917420 31 C 8.171194 11.689849 14.646622 8.435524 10.172380 32 H 2.788437 2.392062 6.060892 3.296001 4.032908 33 H 3.236830 3.872040 7.397229 2.524694 2.072516 34 H 3.184693 2.297485 6.429553 3.339576 2.055346 35 H 4.386816 4.974423 6.910285 2.510473 5.181425 36 H 4.820696 3.960186 5.425546 3.092607 5.111941 37 H 3.909469 4.667605 7.042273 3.831245 5.900320 38 H 5.131441 4.526935 6.302765 0.971616 2.522103 39 H 6.390514 4.478960 4.486533 2.329452 3.892257 40 H 6.938956 2.573574 2.603272 5.817686 4.983156 41 H 8.298898 5.180632 2.589083 4.749573 5.408158 42 H 5.648170 2.990829 5.848353 4.863900 2.123796 43 H 2.442501 6.799918 11.062952 6.058428 6.586840 44 H 7.925248 5.990236 6.566739 4.655616 3.121582 45 H 4.421343 8.664759 12.603409 6.928493 7.921985 46 H 4.892428 7.452371 10.082141 3.978413 6.234630 47 H 6.760320 10.823891 14.448645 8.405929 9.670238 48 H 7.097918 9.901321 12.328228 6.219013 8.363701 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589604 10.927285 13.014635 0.000000 10 C 3.206184 2.955333 4.401936 10.344257 0.000000 11 C 2.479800 4.452502 5.824842 10.010202 1.553488 12 C 3.578346 2.420360 3.594055 10.432459 1.543457 13 C 4.636149 3.281030 4.147206 11.760422 1.526419 14 C 2.980720 5.377092 6.881295 10.012144 2.539395 15 C 1.295252 4.924611 6.456295 8.845392 2.526146 16 C 5.505339 4.074058 4.245544 12.877120 2.557947 17 C 5.434156 3.598446 4.517648 12.113666 2.540580 18 C 1.375804 6.064857 7.816859 6.845028 4.389817 19 C 6.826867 4.960207 4.705571 14.159959 3.846170 20 C 6.768946 4.565547 4.953544 13.457567 3.829731 21 C 6.083410 2.197314 1.321092 12.484081 3.520766 22 C 2.309352 6.452589 7.902833 7.752256 4.739257 23 C 7.345179 5.140473 5.021242 14.397415 4.310279 24 C 2.448509 6.838684 8.751097 5.378753 5.505912 25 C 6.509606 1.320303 1.352112 12.077641 4.057651 26 C 3.734555 7.966511 9.785620 4.820137 6.773416 27 C 2.820569 6.749480 8.844560 4.820504 5.594735 28 C 4.865313 8.865978 10.773605 3.501919 7.877847 29 C 4.202025 7.786041 9.923352 3.501742 6.886318 30 C 5.056065 8.788670 10.840625 2.586256 7.930891 31 C 6.448531 9.942116 12.019679 1.159566 9.250680 32 H 3.318612 4.916890 5.905592 10.905063 2.132821 33 H 3.018089 2.715257 4.196052 9.465007 2.150613 34 H 3.977918 3.295398 3.911182 11.034242 2.194113 35 H 2.727928 5.317471 7.084600 9.207680 2.809731 36 H 4.013360 5.452000 6.765707 10.959805 2.750791 37 H 3.219162 6.383883 7.831064 10.051005 3.485419 38 H 3.790177 2.022800 4.123727 9.716955 1.926986 39 H 5.191723 3.547279 4.890932 11.395023 2.708223 40 H 7.568751 5.763584 5.187658 15.010997 4.704393 41 H 7.498590 5.172765 5.592524 13.845956 4.699424 42 H 6.386910 3.221634 2.148621 13.041247 3.915785 43 H 3.348711 7.281880 8.626991 7.722458 5.747012 44 H 7.239650 2.096558 2.144267 12.325515 4.891231 45 H 4.094922 8.303936 9.957162 5.620078 7.044802 46 H 2.438956 6.066081 8.218944 5.636972 4.839116 47 H 5.828524 9.780573 11.619377 3.483780 8.844210 48 H 4.828578 7.985795 10.188238 3.483552 7.230029 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054105 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838857 4.483986 17 C 3.538436 3.649088 1.392205 3.573112 4.871416 18 C 3.659987 4.400772 5.861078 4.259204 2.213811 19 C 4.436994 4.368967 2.443190 4.850051 5.816299 20 C 4.712492 4.803954 2.431744 4.633049 6.126291 21 C 4.793240 2.523255 3.432143 5.994417 5.376883 22 C 3.901945 4.473700 6.137180 4.769695 2.429278 23 C 5.049919 5.066328 2.783876 5.155894 6.497122 24 C 4.919849 5.544369 6.993962 5.289877 3.574060 25 C 5.581893 3.464030 3.998310 6.491616 6.157107 26 C 6.148112 6.641901 8.275839 6.581960 4.716050 27 C 5.193734 5.855767 7.017979 5.293049 4.109125 28 C 7.334765 7.787321 9.377850 7.640427 5.960102 29 C 6.552107 7.126282 8.283920 6.557419 5.490833 30 C 7.512361 8.003369 9.385786 7.633687 6.287967 31 C 8.884063 9.332898 10.683624 8.931557 7.696393 32 H 1.090417 2.802139 2.632079 2.152617 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625512 34 H 2.715775 1.085481 2.893253 4.193747 3.015156 35 H 2.153209 4.161254 3.517180 1.086993 2.720312 36 H 2.163795 4.222175 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727180 38 H 3.217853 2.427993 2.676880 3.756184 3.736643 39 H 3.718290 3.897201 2.125170 3.560951 4.885733 40 H 5.153928 5.039864 3.415770 5.640810 6.466013 41 H 5.587651 5.716913 3.413998 5.323703 6.974766 42 H 4.944657 2.859096 3.758287 6.230447 5.516813 43 H 4.933401 5.329786 7.130541 5.814568 3.485200 44 H 6.436092 4.443675 4.779936 7.212141 7.011183 45 H 6.334660 6.773522 8.533601 6.910642 4.843369 46 H 4.539870 5.300329 6.186489 4.506393 3.702118 47 H 8.272129 8.666183 10.353235 8.623500 6.853539 48 H 7.012099 7.590901 8.540884 6.864685 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743605 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081343 2.420969 0.000000 21 C 3.410789 4.182188 6.836695 4.138294 4.804037 22 C 6.631740 7.218622 1.368577 7.985702 8.492384 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888029 7.715286 1.466499 9.231357 9.083578 25 C 4.525768 4.135528 7.347486 5.119590 4.766143 26 C 9.090094 9.062554 2.502867 10.451018 10.430056 27 C 8.092000 7.500442 2.474438 9.379342 8.864660 28 C 10.282380 10.051946 3.768524 11.633239 11.429360 29 C 9.407866 8.663148 3.750577 10.676656 10.014361 30 C 10.429539 9.877776 4.258803 11.740459 11.245554 31 C 11.772422 11.092419 5.685473 13.067293 12.448024 32 H 2.762487 3.830865 4.305378 3.980720 4.797092 33 H 4.117815 4.453454 3.631104 5.440121 5.704005 34 H 2.948165 4.200757 4.651266 4.234473 5.202708 35 H 4.557756 3.782419 4.045056 5.572979 4.940538 36 H 3.381218 2.936677 5.318398 4.156166 3.786680 37 H 4.560056 4.568751 4.300790 5.513561 5.517197 38 H 3.949290 2.842459 4.895577 4.994733 4.151022 39 H 3.343304 1.079622 6.517543 3.859901 2.142461 40 H 2.146508 3.859155 8.637968 1.078886 3.402924 41 H 3.828914 2.159412 8.837457 3.391507 1.079593 42 H 3.353311 4.695436 7.065951 4.017530 5.210514 43 H 7.544087 8.250256 2.210294 8.889732 9.512438 44 H 5.393299 4.648481 8.085406 5.858488 5.160677 45 H 9.206230 9.448570 2.733141 10.574149 10.794219 46 H 7.338515 6.552943 2.660273 8.577219 7.901479 47 H 11.206760 11.074433 4.640910 12.568368 12.452181 48 H 9.750512 8.750963 4.615154 10.960873 10.063910 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761432 8.801048 0.000000 24 C 7.896510 2.531826 9.738167 0.000000 25 C 2.087154 7.657221 5.202263 8.122713 0.000000 26 C 8.912014 3.017852 11.033328 1.399103 9.211170 27 C 8.141813 3.764943 9.692293 1.398723 8.032303 28 C 9.995395 4.397583 12.129769 2.417553 10.092121 29 C 9.312820 4.943828 10.918487 2.418305 9.024438 30 C 10.181298 5.202190 12.082181 2.792498 10.010686 31 C 11.436589 6.605410 13.347107 4.219186 11.124035 32 H 4.767347 4.221304 4.829478 5.677521 5.908320 33 H 3.238310 3.781000 6.088313 4.662176 3.880042 34 H 2.642332 4.406370 5.187464 5.937625 4.126722 35 H 6.316110 4.846484 5.701590 4.826160 6.494170 36 H 5.972450 5.788611 4.296663 6.344203 6.424792 37 H 6.863815 4.692741 5.909572 5.329495 7.510074 38 H 3.744411 5.590451 5.040296 5.599665 3.221447 39 H 4.668026 7.182971 3.362981 7.318989 4.213230 40 H 4.590016 8.502943 2.156412 9.959693 5.817720 41 H 5.635109 9.354003 2.137026 9.740823 5.273935 42 H 1.077115 6.822411 4.895905 8.238590 3.143566 43 H 7.510388 1.076282 9.768408 2.937890 8.441072 44 H 3.128030 8.504430 5.727308 8.732719 1.077061 45 H 9.000366 2.719280 11.276676 2.156618 9.517739 46 H 7.565664 4.027284 8.792279 2.139469 7.354225 47 H 10.826270 5.055447 13.115510 3.397027 10.980712 48 H 9.686731 5.882199 11.069744 3.398080 9.186019 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118281 8.060078 7.492684 8.367460 33 H 5.702866 5.016367 6.812710 6.247566 7.052033 34 H 6.926198 6.456417 8.163906 7.768417 8.540118 35 H 6.178345 4.575612 7.103836 5.757315 6.927432 36 H 7.654067 6.268865 8.694942 7.498387 8.630633 37 H 6.517196 5.458819 7.590557 6.699459 7.673556 38 H 6.893237 5.305153 7.759355 6.383528 7.540681 39 H 8.694856 6.926567 9.576448 7.997250 9.270055 40 H 11.122610 10.213112 12.353216 11.537722 12.547854 41 H 11.112822 9.388858 12.037340 10.458840 11.743718 42 H 9.189131 8.637887 10.351385 9.863975 10.662929 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823978 8.502875 10.603602 9.387348 10.406499 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370306 3.318746 0.000000 34 H 9.910116 2.561292 1.772633 0.000000 35 H 8.162881 3.051399 4.246077 4.686576 0.000000 36 H 9.899821 2.502470 4.719871 4.512887 1.770736 37 H 8.970880 2.478175 4.894820 4.821652 1.768291 38 H 8.713553 4.021779 2.544964 3.482256 3.454438 39 H 10.416568 4.278550 4.487976 4.651807 3.448775 40 H 13.901126 4.516155 6.118426 4.701614 6.455996 41 H 12.881702 5.766109 6.551621 6.204150 5.486892 42 H 11.964196 4.685928 3.630317 2.540548 6.708150 43 H 6.614303 5.154661 4.596285 5.166262 5.904616 44 H 11.432599 6.842590 4.767229 5.174700 7.102946 45 H 4.570280 6.834518 5.858840 6.894015 6.664705 46 H 4.584586 5.546179 4.578828 5.999514 3.685679 47 H 2.667728 8.937567 7.673735 8.976719 8.131364 48 H 2.667348 8.015275 6.767198 8.330990 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935381 4.792730 0.000000 39 H 3.061800 4.609111 2.381029 0.000000 40 H 4.977632 6.181688 5.966469 4.938707 0.000000 41 H 4.436652 6.201675 4.705756 2.493301 4.286134 42 H 6.206933 6.988940 4.556932 5.337534 4.233902 43 H 6.830299 5.665759 6.565541 8.234430 9.341174 44 H 7.102116 8.264597 3.738324 4.569012 6.585348 45 H 7.989630 6.769790 7.381886 9.192471 11.158697 46 H 5.410853 4.802996 4.450144 5.924952 9.460836 47 H 9.690219 8.521588 8.767000 10.624915 13.251718 48 H 7.718274 7.075599 6.509115 7.981523 11.877627 41 42 43 44 45 41 H 0.000000 42 H 6.127811 0.000000 43 H 10.392882 7.468911 0.000000 44 H 5.468200 4.156292 9.291961 0.000000 45 H 11.550357 9.158214 2.244290 10.207653 0.000000 46 H 8.378574 8.120917 4.776530 7.797435 4.282076 47 H 13.082085 11.137437 4.688801 11.499774 2.448287 48 H 10.402380 10.322898 6.323709 9.440931 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900779 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005232631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607071154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3466. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3466. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3328 2777. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000659 -0.000003311 -0.000001974 2 9 0.000000394 -0.000003357 -0.000000810 3 9 0.000000095 0.000000018 -0.000000549 4 8 -0.000000219 0.000001378 0.000000620 5 7 -0.000000733 -0.000001726 0.000003090 6 7 0.000000198 0.000000090 -0.000001420 7 7 -0.000001240 -0.000000613 0.000003571 8 7 -0.000001366 -0.000002755 0.000004747 9 7 -0.000000441 0.000004808 0.000000391 10 6 0.000000019 -0.000000298 0.000000062 11 6 0.000000439 -0.000000617 -0.000001863 12 6 -0.000000041 -0.000001848 0.000001402 13 6 0.000000030 -0.000000212 -0.000000090 14 6 0.000000622 0.000001017 -0.000003085 15 6 0.000000556 -0.000001047 -0.000001792 16 6 0.000000301 -0.000001670 -0.000000600 17 6 -0.000000142 0.000001390 0.000000137 18 6 0.000000340 -0.000000758 -0.000001389 19 6 0.000000193 -0.000001710 -0.000000732 20 6 -0.000000054 0.000001520 0.000000003 21 6 -0.000000246 -0.000002683 0.000003916 22 6 0.000000437 -0.000002370 -0.000001574 23 6 0.000000107 -0.000000075 -0.000000322 24 6 0.000000231 0.000000539 -0.000000993 25 6 -0.000000509 0.000000214 0.000005581 26 6 0.000000245 -0.000000295 -0.000001029 27 6 -0.000000061 0.000002441 -0.000000571 28 6 0.000000041 0.000000918 -0.000000676 29 6 -0.000000151 0.000003438 -0.000000218 30 6 -0.000000115 0.000002755 -0.000000312 31 6 -0.000000234 0.000003894 0.000000063 32 1 0.000000642 -0.000001781 -0.000002359 33 1 -0.000000250 -0.000001626 0.000001671 34 1 0.000000035 -0.000003168 0.000000746 35 1 0.000000390 0.000002188 -0.000002571 36 1 0.000000602 0.000001326 -0.000003178 37 1 0.000000916 0.000000725 -0.000004433 38 1 -0.000000522 0.000001461 0.000001887 39 1 -0.000000260 0.000002614 0.000000468 40 1 0.000000433 -0.000002917 -0.000001003 41 1 -0.000000248 0.000002765 0.000000242 42 1 -0.000000382 -0.000004184 0.000002993 43 1 0.000000594 -0.000003388 -0.000001680 44 1 -0.000001412 0.000000458 0.000006159 45 1 0.000000390 -0.000001620 -0.000001358 46 1 -0.000000088 0.000002849 -0.000000548 47 1 0.000000152 0.000000354 -0.000000707 48 1 -0.000000345 0.000004870 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.77D-11 DEPred=-5.47D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.93030340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 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0.00737 D103 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13460 -0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.338394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564377 2.599747 2 9 0 -3.557551 -0.955306 1.729927 3 9 0 -6.923243 -0.957191 -1.512704 4 8 0 -0.782804 0.323098 -1.210245 5 7 0 -2.190552 1.985936 0.815600 6 7 0 1.565210 -1.041313 0.233667 7 7 0 -1.982726 2.729266 -0.292247 8 7 0 -3.806390 3.454606 0.811079 9 7 0 8.667098 0.760890 -1.745552 10 6 0 -1.503991 -0.181538 -0.113309 11 6 0 -0.863007 -1.542945 0.272744 12 6 0 -1.380971 0.814010 1.059726 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470675 -0.935648 15 6 0 0.493457 -1.360922 0.887021 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407209 -0.213265 -1.795955 18 6 0 2.658375 -0.932554 1.061917 19 6 0 -5.260544 -0.969101 0.133824 20 6 0 -4.733946 -0.399378 -2.159470 21 6 0 -3.286352 2.421592 1.449615 22 6 0 2.399050 -1.179721 2.382774 23 6 0 -5.637134 -0.774504 -1.182899 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976779 3.597031 -0.247064 26 6 0 5.120957 -0.528548 1.253773 27 6 0 4.037080 -0.265644 -0.881595 28 6 0 6.333035 -0.185171 0.687666 29 6 0 5.244459 0.078354 -1.459403 30 6 0 6.401143 0.120769 -0.675781 31 6 0 7.651171 0.474078 -1.265735 32 1 0 -1.516320 -1.984649 1.025797 33 1 0 -0.338651 1.115815 1.145260 34 1 0 -1.705260 0.377016 1.998949 35 1 0 -0.101529 -2.047646 -1.677060 36 1 0 -1.756194 -2.607066 -1.386133 37 1 0 -0.393822 -3.444342 -0.632714 38 1 0 -1.026852 1.259205 -1.300689 39 1 0 -2.679464 0.074657 -2.539643 40 1 0 -5.971752 -1.258833 0.891606 41 1 0 -5.066910 -0.258246 -3.176690 42 1 0 -3.653777 1.967936 2.354806 43 1 0 3.073763 -1.158457 3.221043 44 1 0 -3.098794 4.356370 -1.001105 45 1 0 5.085989 -0.768505 2.306840 46 1 0 3.137367 -0.300037 -1.477282 47 1 0 7.227815 -0.154552 1.292070 48 1 0 5.298355 0.314820 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941213 3.369805 6.039981 2.975036 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858872 7 N 5.852263 4.488355 6.283963 2.841158 1.350206 8 N 7.008603 4.511488 5.880366 4.799393 2.183562 9 N 9.328481 12.824443 15.686452 9.475171 11.222691 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384912 3.809208 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822541 14 C 3.954062 4.140885 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310579 5.664834 19 C 6.520935 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101264 2.349997 4.127290 4.583626 21 C 5.785896 3.399347 5.780873 4.212635 1.338861 22 C 1.710311 5.996471 10.105910 5.029159 5.791533 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066796 5.110366 6.666147 25 C 6.972020 4.996955 6.157708 4.057078 2.083995 26 C 4.692372 8.702031 12.365270 6.453765 7.744210 27 C 4.963143 8.060651 11.000238 4.866817 6.836189 28 C 6.063410 9.975124 13.459813 7.382111 8.796681 29 C 6.277319 9.418898 12.211804 6.037373 8.005866 30 C 6.748412 10.301502 13.394092 7.206641 8.917414 31 C 8.171194 11.689849 14.646606 8.435508 10.172373 32 H 2.788438 2.392064 6.060897 3.296001 4.032905 33 H 3.236825 3.872040 7.397228 2.524694 2.072516 34 H 3.184693 2.297485 6.429554 3.339575 2.055346 35 H 4.386819 4.974420 6.910274 2.510474 5.181424 36 H 4.820697 3.960180 5.425542 3.092617 5.111943 37 H 3.909470 4.667607 7.042275 3.831247 5.900320 38 H 5.131437 4.526934 6.302761 0.971616 2.522106 39 H 6.390511 4.478960 4.486533 2.329451 3.892259 40 H 6.938966 2.573573 2.603272 5.817686 4.983150 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648166 2.990831 5.848368 4.863905 2.123795 43 H 2.442501 6.799928 11.062956 6.058417 6.586833 44 H 7.925245 5.990233 6.566741 4.655624 3.121583 45 H 4.421344 8.664785 12.603419 6.928507 7.922044 46 H 4.892424 7.452348 10.082112 3.978359 6.234557 47 H 6.760322 10.823911 14.448648 8.405935 9.670282 48 H 7.097917 9.901303 12.328197 6.218971 8.363642 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589602 10.927276 13.014621 0.000000 10 C 3.206182 2.955332 4.401941 10.344247 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578348 2.420361 3.594055 10.432454 1.543457 13 C 4.636146 3.281024 4.147213 11.760409 1.526419 14 C 2.980719 5.377093 6.881300 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074049 4.245546 12.877112 2.557947 17 C 5.434149 3.598441 4.517660 12.113646 2.540579 18 C 1.375804 6.064858 7.816858 6.845027 4.389814 19 C 6.826867 4.960196 4.705574 14.159949 3.846170 20 C 6.768940 4.565539 4.953557 13.457546 3.829731 21 C 6.083412 2.197314 1.321092 12.484070 3.520771 22 C 2.309352 6.452587 7.902828 7.752256 4.739254 23 C 7.345176 5.140463 5.021250 14.397398 4.310279 24 C 2.448508 6.838683 8.751094 5.378752 5.505907 25 C 6.509609 1.320303 1.352112 12.077625 4.057657 26 C 3.734553 7.966546 9.785654 4.820137 6.773424 27 C 2.820570 6.749436 8.844514 4.820504 5.594712 28 C 4.865310 8.866005 10.773631 3.501919 7.877852 29 C 4.202024 7.785999 9.923307 3.501742 6.886297 30 C 5.056063 8.788664 10.840615 2.586256 7.930883 31 C 6.448529 9.942108 12.019667 1.159566 9.250670 32 H 3.318611 4.916886 5.905593 10.905061 2.132821 33 H 3.018094 2.715260 4.196050 9.465003 2.150613 34 H 3.977921 3.295398 3.911182 11.034241 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765716 10.959805 2.750794 37 H 3.219157 6.383884 7.831069 10.051003 3.485419 38 H 3.790174 2.022802 4.123734 9.716939 1.926986 39 H 5.191714 3.547277 4.890946 11.394997 2.708223 40 H 7.568752 5.763573 5.187658 15.010990 4.704393 41 H 7.498583 5.172758 5.592539 13.845930 4.699424 42 H 6.386911 3.221634 2.148621 13.041237 3.915790 43 H 3.348711 7.281873 8.626979 7.722458 5.747008 44 H 7.239653 2.096558 2.144267 12.325498 4.891236 45 H 4.094918 8.303998 9.957227 5.620078 7.044820 46 H 2.438957 6.065998 8.218862 5.636973 4.839077 47 H 5.828521 9.780621 11.619426 3.483780 8.844222 48 H 4.828578 7.985725 10.188165 3.483552 7.229999 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544369 6.993956 5.289876 3.574060 25 C 5.581898 3.464031 3.998317 6.491624 6.157109 26 C 6.148110 6.641926 8.275845 6.581946 4.716048 27 C 5.193732 5.855737 7.017958 5.293064 4.109124 28 C 7.334762 7.787340 9.377852 7.640414 5.960101 29 C 6.552105 7.126255 8.283899 6.557431 5.490832 30 C 7.512358 8.003365 9.385776 7.633686 6.287965 31 C 8.884060 9.332893 10.683612 8.931556 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756187 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758298 6.230450 5.516814 43 H 4.933402 5.329781 7.130539 5.814570 3.485201 44 H 6.436097 4.443676 4.779941 7.212150 7.011186 45 H 6.334655 6.773567 8.533616 6.910616 4.843366 46 H 4.539868 5.300272 6.186454 4.506423 3.702117 47 H 8.272126 8.666215 10.353243 8.623481 6.853537 48 H 7.012097 7.590858 8.540853 6.864706 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410794 4.182201 6.836694 4.138301 4.804050 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525769 4.135540 7.347485 5.119592 4.766154 26 C 9.090103 9.062553 2.502867 10.451026 10.430054 27 C 8.091984 7.500416 2.474437 9.379326 8.864635 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407850 8.663121 3.750576 10.676639 10.014334 30 C 10.429533 9.877760 4.258803 11.740453 11.245536 31 C 11.772415 11.092400 5.685472 13.067284 12.448004 32 H 2.762492 3.830868 4.305378 3.980725 4.797096 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948165 4.200757 4.651270 4.234474 5.202709 35 H 4.557750 3.782408 4.045058 5.572971 4.940526 36 H 3.381213 2.936679 5.318398 4.156161 3.786680 37 H 4.560059 4.568751 4.300786 5.513564 5.517198 38 H 3.949287 2.842456 4.895571 4.994730 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353321 4.695450 7.065951 4.017542 5.210530 43 H 7.544092 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648492 8.085405 5.858487 5.160685 45 H 9.206249 9.448578 2.733140 10.574166 10.794226 46 H 7.338487 6.552904 2.660272 8.577192 7.901444 47 H 11.206772 11.074434 4.640910 12.568379 12.452181 48 H 9.750487 8.750926 4.615154 10.960847 10.063873 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761442 8.801050 0.000000 24 C 7.896507 2.531827 9.738161 0.000000 25 C 2.087154 7.657215 5.202268 8.122709 0.000000 26 C 8.912044 3.017855 11.033331 1.399103 9.211202 27 C 8.141772 3.764941 9.692273 1.398723 8.032254 28 C 9.995418 4.397585 12.129768 2.417553 10.092145 29 C 9.312781 4.943827 10.918465 2.418304 9.024389 30 C 10.181290 5.202190 12.082168 2.792497 10.010675 31 C 11.436579 6.605410 13.347092 4.219186 11.124021 32 H 4.767347 4.221305 4.829483 5.677520 5.908322 33 H 3.238307 3.780996 6.088313 4.662177 3.880041 34 H 2.642331 4.406372 5.187465 5.937628 4.126722 35 H 6.316113 4.846488 5.701580 4.826162 6.494177 36 H 5.972458 5.788612 4.296660 6.344203 6.424805 37 H 6.863819 4.692741 5.909574 5.329491 7.510082 38 H 3.744417 5.590444 5.040292 5.599656 3.221455 39 H 4.668040 7.182963 3.362981 7.318975 4.213245 40 H 4.590019 8.502951 2.156413 9.959694 5.817719 41 H 5.635124 9.354000 2.137026 9.740810 5.273947 42 H 1.077114 6.822407 4.895920 8.238588 3.143566 43 H 7.510377 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504424 5.727310 8.732715 1.077061 45 H 9.000425 2.719284 11.276688 2.156618 9.517802 46 H 7.565591 4.027281 8.792249 2.139469 7.354138 47 H 10.826313 5.055450 13.115515 3.397027 10.980758 48 H 9.686668 5.882197 11.069713 3.398080 9.185941 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702896 5.016333 6.812734 6.247536 7.052030 34 H 6.926224 6.456394 8.163927 7.768397 8.540118 35 H 6.178334 4.575629 7.103827 5.757329 6.927433 36 H 7.654054 6.268879 8.694932 7.498399 8.630633 37 H 6.517168 5.458842 7.590534 6.699479 7.673553 38 H 6.893251 5.305112 7.759363 6.383490 7.540667 39 H 8.694851 6.926536 9.576438 7.997217 9.270034 40 H 11.122621 10.213099 12.353223 11.537708 12.547850 41 H 11.112817 9.388831 12.037331 10.458809 11.743697 42 H 9.189160 8.637850 10.351407 9.863940 10.662922 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824012 8.502823 10.603628 9.387296 10.406486 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318743 0.000000 34 H 9.910115 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719875 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821649 1.768291 38 H 8.713537 4.021779 2.544966 3.482257 3.454438 39 H 10.416544 4.278552 4.487976 4.651808 3.448764 40 H 13.901120 4.516160 6.118425 4.701614 6.455989 41 H 12.881678 5.766113 6.551620 6.204151 5.486880 42 H 11.964187 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154663 4.596276 5.166260 5.904620 44 H 11.432583 6.842593 4.767229 5.174700 7.102953 45 H 4.570281 6.834512 5.858895 6.894061 6.664683 46 H 4.584586 5.546181 4.578762 5.999469 3.685715 47 H 2.667728 8.937564 7.673773 8.976752 8.131348 48 H 2.667348 8.015277 6.767151 8.330956 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061805 4.609110 2.381026 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206938 6.988944 4.556938 5.337548 4.233911 43 H 6.830301 5.665762 6.565531 8.234421 9.341183 44 H 7.102131 8.264605 3.738332 4.569026 6.585344 45 H 7.989607 6.769743 7.381917 9.192474 11.158716 46 H 5.410880 4.803046 4.450072 5.924907 9.460812 47 H 9.690202 8.521553 8.767020 10.624911 13.251732 48 H 7.718294 7.075634 6.509057 7.981480 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468211 4.156292 9.291948 0.000000 45 H 11.550360 9.158270 2.244300 10.207718 0.000000 46 H 8.378537 8.120852 4.776525 7.797344 4.282076 47 H 13.082081 11.137478 4.688807 11.499823 2.448288 48 H 10.402340 10.322841 6.323706 9.440847 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008337208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610175738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003177 -0.000002006 2 9 0.000000401 -0.000003322 -0.000000892 3 9 0.000000129 0.000000006 -0.000000508 4 8 -0.000000202 0.000001386 0.000000643 5 7 -0.000000285 -0.000001816 0.000002638 6 7 0.000000461 0.000000155 -0.000001347 7 7 -0.000000436 0.000000427 0.000004344 8 7 -0.000000440 -0.000001464 0.000005456 9 7 -0.000000248 0.000004860 0.000000307 10 6 0.000000041 -0.000000243 -0.000000066 11 6 0.000000462 -0.000000691 -0.000001891 12 6 -0.000000219 -0.000001806 0.000001341 13 6 0.000000066 -0.000000205 -0.000000145 14 6 0.000000576 0.000000997 -0.000003100 15 6 0.000000366 -0.000001076 -0.000001685 16 6 0.000000180 -0.000001797 -0.000000353 17 6 -0.000000160 0.000001411 0.000000078 18 6 0.000000305 -0.000000545 -0.000001311 19 6 0.000000307 -0.000001698 -0.000000677 20 6 -0.000000144 0.000001494 0.000000047 21 6 -0.000001091 -0.000003015 0.000003455 22 6 0.000000633 -0.000002561 -0.000001784 23 6 0.000000091 -0.000000029 -0.000000486 24 6 0.000000083 0.000000481 -0.000000951 25 6 -0.000001698 -0.000001535 0.000004729 26 6 0.000000248 -0.000000180 -0.000001027 27 6 0.000000028 0.000002316 -0.000000603 28 6 0.000000160 0.000000980 -0.000000872 29 6 -0.000000018 0.000003440 -0.000000148 30 6 0.000000004 0.000002772 -0.000000353 31 6 -0.000000761 0.000003761 0.000000300 32 1 0.000000584 -0.000001810 -0.000002367 33 1 -0.000000230 -0.000001628 0.000001648 34 1 0.000000010 -0.000003192 0.000000850 35 1 0.000000428 0.000002218 -0.000002598 36 1 0.000000590 0.000001340 -0.000003189 37 1 0.000000905 0.000000732 -0.000004407 38 1 -0.000000518 0.000001408 0.000001929 39 1 -0.000000284 0.000002600 0.000000473 40 1 0.000000400 -0.000002922 -0.000001016 41 1 -0.000000223 0.000002766 0.000000248 42 1 -0.000000421 -0.000004267 0.000003195 43 1 0.000000587 -0.000003439 -0.000001698 44 1 -0.000001339 0.000000405 0.000006284 45 1 0.000000400 -0.000001599 -0.000001324 46 1 -0.000000067 0.000002848 -0.000000553 47 1 0.000000083 0.000000382 -0.000000711 48 1 -0.000000362 0.000004833 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 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 0.000000560 RMS 0.000000080 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.78D-11 DEPred=-2.34D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.46323341D-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: 0.42741 0.57259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 -0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 -0.00000 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2.10902 A73 2.07362 0.00000 0.00000 -0.00000 0.00000 2.07362 A74 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 -0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 -0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 -0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.759255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564378 2.599740 2 9 0 -3.557549 -0.955316 1.729924 3 9 0 -6.923245 -0.957189 -1.512702 4 8 0 -0.782806 0.323106 -1.210244 5 7 0 -2.190554 1.985935 0.815609 6 7 0 1.565212 -1.041312 0.233661 7 7 0 -1.982727 2.729270 -0.292235 8 7 0 -3.806395 3.454602 0.811092 9 7 0 8.667107 0.760877 -1.745549 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863007 -1.542943 0.272737 12 6 0 -1.380972 0.814008 1.059729 13 6 0 -2.968604 -0.394065 -0.487073 14 6 0 -0.774513 -2.470668 -0.935660 15 6 0 0.493458 -1.360922 0.887015 16 6 0 -3.929609 -0.773161 0.442977 17 6 0 -3.407213 -0.213255 -1.795953 18 6 0 2.658375 -0.932553 1.061913 19 6 0 -5.260544 -0.969105 0.133824 20 6 0 -4.733950 -0.399368 -2.159468 21 6 0 -3.286358 2.421585 1.449623 22 6 0 2.399049 -1.179722 2.382769 23 6 0 -5.637136 -0.774501 -1.182898 24 6 0 3.955789 -0.572924 0.480532 25 6 0 -2.976785 3.597030 -0.247052 26 6 0 5.120951 -0.528509 1.253781 27 6 0 4.037092 -0.265686 -0.881606 28 6 0 6.333030 -0.185136 0.687676 29 6 0 5.244473 0.078308 -1.459413 30 6 0 6.401148 0.120762 -0.675781 31 6 0 7.651178 0.474068 -1.265733 32 1 0 -1.516318 -1.984652 1.025787 33 1 0 -0.338653 1.115813 1.145265 34 1 0 -1.705262 0.377010 1.998951 35 1 0 -0.101527 -2.047635 -1.677069 36 1 0 -1.756192 -2.607055 -1.386146 37 1 0 -0.393821 -3.444336 -0.632730 38 1 0 -1.026855 1.259214 -1.300683 39 1 0 -2.679469 0.074673 -2.539641 40 1 0 -5.971751 -1.258843 0.891604 41 1 0 -5.066915 -0.258230 -3.176687 42 1 0 -3.653782 1.967924 2.354812 43 1 0 3.073762 -1.158462 3.221038 44 1 0 -3.098800 4.356372 -1.001089 45 1 0 5.085975 -0.768430 2.306856 46 1 0 3.137386 -0.300107 -1.477302 47 1 0 7.227803 -0.154486 1.292088 48 1 0 5.298376 0.314742 -2.512202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941208 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666647 3.075660 4.858874 7 N 5.852258 4.488359 6.283966 2.841158 1.350206 8 N 7.008598 4.511492 5.880363 4.799391 2.183562 9 N 9.328481 12.824447 15.686460 9.475181 11.222704 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251757 9.921527 4.310581 5.664835 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785892 3.399349 5.780868 4.212633 1.338862 22 C 1.710311 5.996468 10.105909 5.029159 5.791531 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066799 5.110370 6.666151 25 C 6.972015 4.996957 6.157705 4.057075 2.083995 26 C 4.692372 8.702025 12.365268 6.453760 7.744193 27 C 4.963144 8.060661 11.000248 4.866837 6.836221 28 C 6.063410 9.975119 13.459813 7.382109 8.796669 29 C 6.277320 9.418908 12.211816 6.037392 8.005897 30 C 6.748412 10.301505 13.394099 7.206650 8.917424 31 C 8.171194 11.689852 14.646614 8.435517 10.172384 32 H 2.788438 2.392062 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974420 6.910277 2.510474 5.181425 36 H 4.820698 3.960179 5.425543 3.092615 5.111942 37 H 3.909474 4.667604 7.042275 3.831247 5.900320 38 H 5.131433 4.526935 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938962 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648163 2.990833 5.848362 4.863903 2.123796 43 H 2.442501 6.799924 11.062954 6.058417 6.586831 44 H 7.925240 5.990235 6.566739 4.655621 3.121582 45 H 4.421343 8.664772 12.603413 6.928494 7.922008 46 H 4.892427 7.452365 10.082128 3.978394 6.234610 47 H 6.760321 10.823902 14.448646 8.405928 9.670258 48 H 7.097918 9.901318 12.328213 6.218999 8.363688 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927290 13.014638 0.000000 10 C 3.206184 2.955332 4.401939 10.344254 0.000000 11 C 2.479799 4.452501 5.824844 10.010201 1.553488 12 C 3.578351 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281026 4.147211 11.760417 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505340 4.074053 4.245547 12.877118 2.557947 17 C 5.434153 3.598442 4.517655 12.113656 2.540580 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826868 4.960200 4.705574 14.159955 3.846170 20 C 6.768943 4.565540 4.953551 13.457556 3.829731 21 C 6.083415 2.197314 1.321092 12.484085 3.520770 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140466 5.021247 14.397407 4.310279 24 C 2.448508 6.838686 8.751099 5.378752 5.505910 25 C 6.509611 1.320303 1.352112 12.077643 4.057655 26 C 3.734554 7.966526 9.785635 4.820137 6.773418 27 C 2.820570 6.749470 8.844549 4.820504 5.594728 28 C 4.865312 8.865991 10.773618 3.501919 7.877849 29 C 4.202025 7.786034 9.923344 3.501742 6.886312 30 C 5.056064 8.788674 10.840628 2.586256 7.930889 31 C 6.448530 9.942121 12.019682 1.159566 9.250677 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018097 2.715259 4.196050 9.465014 2.150614 34 H 3.977924 3.295398 3.911182 11.034249 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452002 6.765713 10.959804 2.750793 37 H 3.219156 6.383884 7.831068 10.050999 3.485419 38 H 3.790177 2.022801 4.123732 9.716951 1.926986 39 H 5.191718 3.547276 4.890940 11.395009 2.708223 40 H 7.568752 5.763578 5.187660 15.010996 4.704393 41 H 7.498586 5.172759 5.592532 13.845941 4.699424 42 H 6.386915 3.221634 2.148621 13.041251 3.915788 43 H 3.348711 7.281870 8.626978 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325517 4.891234 45 H 4.094921 8.303959 9.957186 5.620078 7.044807 46 H 2.438957 6.066059 8.218922 5.636972 4.839103 47 H 5.828522 9.780593 11.619398 3.483780 8.844214 48 H 4.828578 7.985779 10.188221 3.483552 7.230020 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633048 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429278 23 C 5.049920 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544373 6.993959 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641913 8.275841 6.581954 4.716049 27 C 5.193733 5.855762 7.017971 5.293053 4.109125 28 C 7.334763 7.787332 9.377850 7.640421 5.960101 29 C 6.552106 7.126279 8.283912 6.557422 5.490833 30 C 7.512359 8.003373 9.385782 7.633685 6.287966 31 C 8.884062 9.332902 10.683619 8.931555 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015158 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560951 4.885731 40 H 5.153928 5.039864 3.415770 5.640807 6.466016 41 H 5.587652 5.716913 3.413998 5.323702 6.974765 42 H 4.944659 2.859096 3.758294 6.230449 5.516815 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334658 6.773539 8.533606 6.910632 4.843367 46 H 4.539869 5.300315 6.186476 4.506402 3.702117 47 H 8.272128 8.666198 10.353238 8.623492 6.853538 48 H 7.012098 7.590893 8.540873 6.864690 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410793 4.182195 6.836696 4.138299 4.804044 22 C 6.631742 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715280 1.466499 9.231358 9.083572 25 C 4.525769 4.135534 7.347486 5.119591 4.766147 26 C 9.090099 9.062551 2.502867 10.451022 10.430053 27 C 8.091995 7.500430 2.474437 9.379336 8.864648 28 C 10.282383 10.051941 3.768524 11.633242 11.429355 29 C 9.407862 8.663136 3.750577 10.676650 10.014348 30 C 10.429538 9.877768 4.258803 11.740457 11.245544 31 C 11.772421 11.092409 5.685472 13.067290 12.448013 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631106 5.440120 5.704005 34 H 2.948164 4.200756 4.651271 4.234473 5.202708 35 H 4.557751 3.782412 4.045058 5.572972 4.940529 36 H 3.381213 2.936680 5.318398 4.156161 3.786681 37 H 4.560057 4.568752 4.300787 5.513562 5.517198 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353318 4.695444 7.065953 4.017538 5.210524 43 H 7.544089 8.250251 2.210294 8.889736 9.512435 44 H 5.393299 4.648486 8.085405 5.858487 5.160680 45 H 9.206238 9.448571 2.733141 10.574157 10.794220 46 H 7.338505 6.552927 2.660273 8.577209 7.901463 47 H 11.206766 11.074431 4.640910 12.568373 12.452178 48 H 9.750504 8.750947 4.615154 10.960863 10.063893 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761438 8.801049 0.000000 24 C 7.896512 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122714 0.000000 26 C 8.912028 3.017853 11.033329 1.399103 9.211183 27 C 8.141804 3.764943 9.692284 1.398723 8.032291 28 C 9.995407 4.397584 12.129768 2.417553 10.092133 29 C 9.312814 4.943828 10.918477 2.418304 9.024427 30 C 10.181301 5.202190 12.082175 2.792498 10.010688 31 C 11.436593 6.605410 13.347099 4.219186 11.124037 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238308 3.780993 6.088313 4.662181 3.880042 34 H 2.642331 4.406370 5.187464 5.937631 4.126722 35 H 6.316112 4.846488 5.701582 4.826161 6.494174 36 H 5.972455 5.788613 4.296660 6.344203 6.424800 37 H 6.863818 4.692743 5.909573 5.329490 7.510079 38 H 3.744415 5.590443 5.040293 5.599661 3.221451 39 H 4.668033 7.182964 3.362981 7.318981 4.213236 40 H 4.590019 8.502948 2.156413 9.959695 5.817720 41 H 5.635117 9.354000 2.137026 9.740815 5.273940 42 H 1.077115 6.822406 4.895915 8.238593 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732719 1.077061 45 H 9.000388 2.719281 11.276681 2.156618 9.517761 46 H 7.565644 4.027283 8.792266 2.139469 7.354201 47 H 10.826289 5.055448 13.115511 3.397027 10.980731 48 H 9.686718 5.882198 11.069730 3.398080 9.186001 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367460 33 H 5.702880 5.016363 6.812724 6.247564 7.052039 34 H 6.926212 6.456415 8.163919 7.768417 8.540125 35 H 6.178342 4.575618 7.103833 5.757319 6.927432 36 H 7.654062 6.268869 8.694938 7.498390 8.630632 37 H 6.517183 5.458823 7.590546 6.699461 7.673551 38 H 6.893240 5.305140 7.759357 6.383516 7.540677 39 H 8.694851 6.926552 9.576440 7.997234 9.270043 40 H 11.122616 10.213108 12.353221 11.537717 12.547854 41 H 11.112817 9.388845 12.037333 10.458824 11.743706 42 H 9.189145 8.637880 10.351398 9.863970 10.662933 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823991 8.502861 10.603614 9.387336 10.406500 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370313 3.318743 0.000000 34 H 9.910123 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482256 3.454438 39 H 10.416555 4.278553 4.487976 4.651807 3.448768 40 H 13.901125 4.516158 6.118425 4.701613 6.455990 41 H 12.881688 5.766113 6.551620 6.204150 5.486884 42 H 11.964200 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596274 5.166259 5.904621 44 H 11.432600 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834516 5.858861 6.894036 6.664698 46 H 4.584586 5.546179 4.578813 5.999504 3.685691 47 H 2.667728 8.937566 7.673753 8.976736 8.131359 48 H 2.667347 8.015276 6.767191 8.330986 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977626 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201677 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337542 4.233909 43 H 6.830302 5.665764 6.565529 8.234422 9.341180 44 H 7.102125 8.264602 3.738329 4.569018 6.585345 45 H 7.989622 6.769771 7.381895 9.192468 11.158707 46 H 5.410862 4.803009 4.450121 5.924932 9.460827 47 H 9.690212 8.521572 8.767006 10.624910 13.251725 48 H 7.718280 7.075605 6.509098 7.981504 11.877619 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468204 4.156292 9.291947 0.000000 45 H 11.550356 9.158236 2.244294 10.207675 0.000000 46 H 8.378557 8.120901 4.776528 7.797409 4.282076 47 H 13.082080 11.137456 4.688803 11.499793 2.448288 48 H 10.402360 10.322886 6.323707 9.440911 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006255564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608094085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3399 1543. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000680 -0.000003207 -0.000002093 2 9 0.000000409 -0.000003338 -0.000000784 3 9 0.000000095 0.000000009 -0.000000535 4 8 -0.000000244 0.000001403 0.000000642 5 7 -0.000000683 -0.000001741 0.000003109 6 7 0.000000189 0.000000120 -0.000001450 7 7 -0.000000775 -0.000000279 0.000004028 8 7 -0.000000923 -0.000002180 0.000005162 9 7 -0.000000436 0.000004813 0.000000390 10 6 -0.000000006 -0.000000314 0.000000063 11 6 0.000000470 -0.000000640 -0.000001838 12 6 -0.000000177 -0.000001770 0.000001334 13 6 0.000000024 -0.000000225 -0.000000134 14 6 0.000000587 0.000001039 -0.000003056 15 6 0.000000400 -0.000001060 -0.000001698 16 6 0.000000250 -0.000001704 -0.000000696 17 6 -0.000000078 0.000001394 0.000000236 18 6 0.000000365 -0.000000640 -0.000001315 19 6 0.000000266 -0.000001700 -0.000000683 20 6 -0.000000112 0.000001501 0.000000009 21 6 -0.000000428 -0.000002979 0.000003560 22 6 0.000000494 -0.000002528 -0.000001561 23 6 0.000000104 -0.000000062 -0.000000355 24 6 0.000000221 0.000000510 -0.000001011 25 6 -0.000001201 -0.000000436 0.000005073 26 6 0.000000308 -0.000000196 -0.000001014 27 6 -0.000000052 0.000002341 -0.000000609 28 6 0.000000070 0.000000884 -0.000000673 29 6 -0.000000202 0.000003470 -0.000000248 30 6 -0.000000128 0.000002728 -0.000000215 31 6 -0.000000195 0.000003912 0.000000034 32 1 0.000000651 -0.000001806 -0.000002394 33 1 -0.000000270 -0.000001630 0.000001650 34 1 0.000000056 -0.000003134 0.000000757 35 1 0.000000412 0.000002197 -0.000002600 36 1 0.000000608 0.000001330 -0.000003190 37 1 0.000000913 0.000000716 -0.000004430 38 1 -0.000000491 0.000001414 0.000001876 39 1 -0.000000288 0.000002597 0.000000466 40 1 0.000000417 -0.000002914 -0.000001018 41 1 -0.000000240 0.000002763 0.000000228 42 1 -0.000000371 -0.000004170 0.000003023 43 1 0.000000609 -0.000003416 -0.000001686 44 1 -0.000001375 0.000000450 0.000006199 45 1 0.000000394 -0.000001635 -0.000001348 46 1 -0.000000086 0.000002883 -0.000000546 47 1 0.000000121 0.000000344 -0.000000727 48 1 -0.000000348 0.000004886 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 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 0.000000201 RMS 0.000000032 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 4.27D-11 DEPred=-2.76D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.83817964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 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2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 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-0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.208468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599750 2 9 0 -3.557552 -0.955298 1.729929 3 9 0 -6.923243 -0.957194 -1.512704 4 8 0 -0.782803 0.323093 -1.210246 5 7 0 -2.190550 1.985938 0.815595 6 7 0 1.565209 -1.041312 0.233670 7 7 0 -1.982724 2.729264 -0.292255 8 7 0 -3.806383 3.454613 0.811073 9 7 0 8.667093 0.760901 -1.745553 10 6 0 -1.503991 -0.181540 -0.113309 11 6 0 -0.863008 -1.542945 0.272748 12 6 0 -1.380970 0.814011 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774515 -2.470679 -0.935641 15 6 0 0.493457 -1.360922 0.887025 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407208 -0.213272 -1.795956 18 6 0 2.658375 -0.932556 1.061920 19 6 0 -5.260545 -0.969098 0.133825 20 6 0 -4.733945 -0.399385 -2.159471 21 6 0 -3.286349 2.421598 1.449609 22 6 0 2.399051 -1.179726 2.382776 23 6 0 -5.637133 -0.774506 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976777 3.597029 -0.247076 26 6 0 5.120961 -0.528571 1.253769 27 6 0 4.037073 -0.265620 -0.881588 28 6 0 6.333038 -0.185191 0.687661 29 6 0 5.244451 0.078381 -1.459397 30 6 0 6.401139 0.120774 -0.675781 31 6 0 7.651166 0.474087 -1.265735 32 1 0 -1.516321 -1.984647 1.025802 33 1 0 -0.338650 1.115816 1.145257 34 1 0 -1.705260 0.377021 1.998948 35 1 0 -0.101530 -2.047652 -1.677054 36 1 0 -1.756195 -2.607070 -1.386126 37 1 0 -0.393824 -3.444346 -0.632705 38 1 0 -1.026851 1.259200 -1.300693 39 1 0 -2.679462 0.074647 -2.539645 40 1 0 -5.971753 -1.258827 0.891608 41 1 0 -5.066908 -0.258257 -3.176692 42 1 0 -3.653773 1.967946 2.354803 43 1 0 3.073765 -1.158464 3.221044 44 1 0 -3.098792 4.356366 -1.001119 45 1 0 5.085997 -0.768549 2.306831 46 1 0 3.137356 -0.299995 -1.477271 47 1 0 7.227822 -0.154590 1.292060 48 1 0 5.298342 0.314868 -2.512174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369803 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858868 7 N 5.852268 4.488353 6.283963 2.841157 1.350206 8 N 7.008608 4.511489 5.880374 4.799394 2.183562 9 N 9.328481 12.824440 15.686447 9.475165 11.222682 10 C 3.786651 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282645 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101264 2.349997 4.127290 4.583627 21 C 5.785901 3.399347 5.780877 4.212635 1.338861 22 C 1.710311 5.996474 10.105912 5.029162 5.791539 23 C 7.462318 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066795 5.110364 6.666145 25 C 6.972025 4.996952 6.157707 4.057077 2.083995 26 C 4.692373 8.702035 12.365271 6.453769 7.744220 27 C 4.963142 8.060646 11.000232 4.866806 6.836171 28 C 6.063411 9.975126 13.459813 7.382113 8.796687 29 C 6.277318 9.418893 12.211798 6.037362 8.005847 30 C 6.748412 10.301500 13.394089 7.206637 8.917408 31 C 8.171193 11.689846 14.646602 8.435503 10.172365 32 H 2.788438 2.392066 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397228 2.524694 2.072516 34 H 3.184698 2.297484 6.429555 3.339575 2.055346 35 H 4.386818 4.974420 6.910273 2.510473 5.181424 36 H 4.820695 3.960181 5.425541 3.092618 5.111943 37 H 3.909466 4.667609 7.042275 3.831247 5.900320 38 H 5.131441 4.526933 6.302760 0.971616 2.522106 39 H 6.390512 4.478960 4.486533 2.329451 3.892261 40 H 6.938968 2.573573 2.603272 5.817686 4.983149 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648171 2.990833 5.848374 4.863906 2.123795 43 H 2.442502 6.799931 11.062958 6.058420 6.586840 44 H 7.925250 5.990230 6.566739 4.655623 3.121583 45 H 4.421345 8.664793 12.603423 6.928516 7.922066 46 H 4.892423 7.452338 10.082103 3.978339 6.234525 47 H 6.760323 10.823916 14.448650 8.405940 9.670295 48 H 7.097916 9.901294 12.328188 6.218955 8.363613 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927265 13.014608 0.000000 10 C 3.206180 2.955331 4.401943 10.344242 0.000000 11 C 2.479799 4.452501 5.824847 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432447 1.543457 13 C 4.636144 3.281024 4.147218 11.760405 1.526419 14 C 2.980720 5.377092 6.881302 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526144 16 C 5.505338 4.074048 4.245550 12.877108 2.557947 17 C 5.434148 3.598442 4.517667 12.113640 2.540579 18 C 1.375804 6.064859 7.816858 6.845027 4.389815 19 C 6.826866 4.960195 4.705579 14.159945 3.846170 20 C 6.768939 4.565540 4.953565 13.457540 3.829731 21 C 6.083409 2.197314 1.321092 12.484059 3.520772 22 C 2.309352 6.452593 7.902833 7.752256 4.739257 23 C 7.345175 5.140463 5.021257 14.397394 4.310279 24 C 2.448508 6.838681 8.751090 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077614 4.057656 26 C 3.734552 7.966556 9.785663 4.820137 6.773427 27 C 2.820570 6.749415 8.844492 4.820504 5.594704 28 C 4.865310 8.866012 10.773637 3.501919 7.877853 29 C 4.202024 7.785978 9.923284 3.501742 6.886288 30 C 5.056063 8.788656 10.840606 2.586256 7.930879 31 C 6.448529 9.942098 12.019655 1.159566 9.250666 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018091 2.715260 4.196049 9.464996 2.150613 34 H 3.977919 3.295398 3.911181 11.034236 2.194112 35 H 2.727931 5.317470 7.084606 9.207682 2.809728 36 H 4.013361 5.452003 6.765719 10.959806 2.750795 37 H 3.219159 6.383883 7.831072 10.051007 3.485419 38 H 3.790172 2.022802 4.123735 9.716931 1.926986 39 H 5.191712 3.547280 4.890954 11.394991 2.708223 40 H 7.568751 5.763572 5.187662 15.010987 4.704393 41 H 7.498581 5.172760 5.592548 13.845924 4.699424 42 H 6.386909 3.221634 2.148621 13.041227 3.915791 43 H 3.348712 7.281880 8.626986 7.722458 5.747011 44 H 7.239650 2.096558 2.144267 12.325485 4.891235 45 H 4.094917 8.304021 9.957250 5.620078 7.044828 46 H 2.438958 6.065961 8.218827 5.636973 4.839062 47 H 5.828520 9.780635 11.619439 3.483779 8.844226 48 H 4.828578 7.985692 10.188130 3.483552 7.229986 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649089 1.392205 3.573108 4.871413 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793244 2.523255 3.432154 5.994423 5.376885 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919847 5.544368 6.993955 5.289876 3.574060 25 C 5.581897 3.464031 3.998316 6.491623 6.157109 26 C 6.148109 6.641934 8.275848 6.581941 4.716048 27 C 5.193732 5.855722 7.017950 5.293071 4.109124 28 C 7.334761 7.787345 9.377853 7.640411 5.960100 29 C 6.552105 7.126241 8.283891 6.557437 5.490832 30 C 7.512357 8.003360 9.385773 7.633687 6.287965 31 C 8.884059 9.332887 10.683608 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944661 2.859096 3.758301 6.230452 5.516815 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334655 6.773584 8.533622 6.910607 4.843365 46 H 4.539868 5.300247 6.186442 4.506436 3.702116 47 H 8.272125 8.666225 10.353247 8.623475 6.853537 48 H 7.012096 7.590837 8.540842 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182205 6.836694 4.138304 4.804055 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083566 25 C 4.525767 4.135540 7.347485 5.119590 4.766154 26 C 9.090106 9.062555 2.502867 10.451029 10.430056 27 C 8.091978 7.500408 2.474437 9.379320 8.864628 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407844 8.663113 3.750576 10.676633 10.014326 30 C 10.429531 9.877755 4.258802 11.740450 11.245532 31 C 11.772412 11.092395 5.685472 13.067281 12.447999 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948165 4.200758 4.651271 4.234474 5.202710 35 H 4.557749 3.782406 4.045058 5.572970 4.940524 36 H 3.381213 2.936677 5.318398 4.156160 3.786678 37 H 4.560059 4.568750 4.300785 5.513564 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353324 4.695455 7.065951 4.017547 5.210537 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393297 4.648492 8.085406 5.858484 5.160685 45 H 9.206255 9.448583 2.733140 10.574172 10.794230 46 H 7.338476 6.552892 2.660272 8.577183 7.901433 47 H 11.206776 11.074436 4.640910 12.568382 12.452182 48 H 9.750477 8.750914 4.615154 10.960838 10.063863 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761446 8.801052 0.000000 24 C 7.896504 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202267 8.122706 0.000000 26 C 8.912054 3.017856 11.033333 1.399103 9.211214 27 C 8.141752 3.764941 9.692267 1.398724 8.032232 28 C 9.995424 4.397586 12.129768 2.417553 10.092154 29 C 9.312761 4.943827 10.918459 2.418304 9.024366 30 C 10.181282 5.202190 12.082165 2.792497 10.010667 31 C 11.436570 6.605410 13.347088 4.219186 11.124010 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238306 3.781002 6.088313 4.662175 3.880042 34 H 2.642330 4.406377 5.187465 5.937627 4.126722 35 H 6.316114 4.846486 5.701578 4.826162 6.494175 36 H 5.972459 5.788610 4.296659 6.344203 6.424804 37 H 6.863820 4.692737 5.909573 5.329491 7.510081 38 H 3.744418 5.590449 5.040291 5.599655 3.221454 39 H 4.668044 7.182964 3.362981 7.318973 4.213246 40 H 4.590021 8.502953 2.156413 9.959693 5.817716 41 H 5.635129 9.354001 2.137026 9.740808 5.273948 42 H 1.077114 6.822412 4.895926 8.238585 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504430 5.727309 8.732713 1.077061 45 H 9.000447 2.719285 11.276692 2.156617 9.517828 46 H 7.565559 4.027280 8.792240 2.139469 7.354101 47 H 10.826327 5.055451 13.115517 3.397027 10.980775 48 H 9.686638 5.882197 11.069703 3.398080 9.185905 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702906 5.016316 6.812740 6.247520 7.052025 34 H 6.926232 6.456382 8.163932 7.768385 8.540114 35 H 6.178329 4.575636 7.103823 5.757335 6.927433 36 H 7.654050 6.268884 8.694928 7.498404 8.630634 37 H 6.517160 5.458854 7.590528 6.699490 7.673556 38 H 6.893258 5.305097 7.759367 6.383474 7.540661 39 H 8.694852 6.926527 9.576438 7.997208 9.270029 40 H 11.122623 10.213094 12.353225 11.537702 12.547848 41 H 11.112818 9.388824 12.037330 10.458802 11.743693 42 H 9.189169 8.637833 10.351412 9.863921 10.662914 43 H 2.908255 4.307752 4.241244 5.305486 5.281393 44 H 9.824025 8.502800 10.603637 9.387271 10.406477 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370297 3.318742 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246081 4.686575 0.000000 36 H 9.899822 2.502468 4.719875 4.512884 1.770736 37 H 8.970881 2.478178 4.894820 4.821650 1.768291 38 H 8.713530 4.021779 2.544967 3.482257 3.454438 39 H 10.416538 4.278551 4.487977 4.651809 3.448761 40 H 13.901117 4.516160 6.118425 4.701613 6.455989 41 H 12.881672 5.766112 6.551621 6.204152 5.486877 42 H 11.964178 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596283 5.166267 5.904619 44 H 11.432572 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834511 5.858915 6.894077 6.664675 46 H 4.584586 5.546182 4.578733 5.999448 3.685729 47 H 2.667728 8.937563 7.673785 8.976762 8.131342 48 H 2.667347 8.015278 6.767127 8.330938 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181692 5.966465 4.938707 0.000000 41 H 4.436650 6.201673 4.705752 2.493301 4.286134 42 H 6.206941 6.988946 4.556938 5.337553 4.233915 43 H 6.830300 5.665757 6.565536 8.234423 9.341186 44 H 7.102129 8.264604 3.738331 4.569028 6.585341 45 H 7.989599 6.769727 7.381932 9.192479 11.158722 46 H 5.410891 4.803068 4.450044 5.924894 9.460804 47 H 9.690196 8.521543 8.767029 10.624913 13.251735 48 H 7.718303 7.075651 6.509034 7.981467 11.877596 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392880 7.468907 0.000000 44 H 5.468212 4.156292 9.291957 0.000000 45 H 11.550364 9.158291 2.244303 10.207745 0.000000 46 H 8.378527 8.120823 4.776523 7.797304 4.282076 47 H 13.082082 11.137490 4.688809 11.499841 2.448289 48 H 10.402329 10.322814 6.323705 9.440808 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008931265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610769827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003414 -0.000002029 2 9 0.000000387 -0.000003322 -0.000000894 3 9 0.000000127 0.000000009 -0.000000507 4 8 -0.000000211 0.000001348 0.000000635 5 7 -0.000000321 -0.000001689 0.000002846 6 7 0.000000428 0.000000092 -0.000001381 7 7 -0.000000892 -0.000000113 0.000003870 8 7 -0.000001088 -0.000002237 0.000004933 9 7 -0.000000351 0.000004832 0.000000338 10 6 0.000000034 -0.000000262 -0.000000051 11 6 0.000000423 -0.000000580 -0.000001846 12 6 -0.000000237 -0.000001839 0.000001316 13 6 0.000000038 -0.000000202 -0.000000151 14 6 0.000000619 0.000000988 -0.000003123 15 6 0.000000414 -0.000000961 -0.000001643 16 6 0.000000192 -0.000001781 -0.000000374 17 6 -0.000000132 0.000001411 0.000000114 18 6 0.000000329 -0.000000717 -0.000001375 19 6 0.000000344 -0.000001703 -0.000000623 20 6 -0.000000128 0.000001505 0.000000020 21 6 -0.000000719 -0.000002772 0.000003753 22 6 0.000000532 -0.000002343 -0.000001721 23 6 0.000000048 -0.000000044 -0.000000505 24 6 0.000000146 0.000000471 -0.000000949 25 6 -0.000000933 -0.000000598 0.000005346 26 6 0.000000180 -0.000000202 -0.000001019 27 6 -0.000000001 0.000002334 -0.000000608 28 6 0.000000119 0.000000923 -0.000000689 29 6 -0.000000162 0.000003441 -0.000000211 30 6 -0.000000122 0.000002755 -0.000000364 31 6 -0.000000398 0.000003857 0.000000158 32 1 0.000000624 -0.000001814 -0.000002382 33 1 -0.000000240 -0.000001626 0.000001644 34 1 0.000000040 -0.000003181 0.000000813 35 1 0.000000417 0.000002200 -0.000002579 36 1 0.000000599 0.000001341 -0.000003175 37 1 0.000000904 0.000000732 -0.000004412 38 1 -0.000000527 0.000001426 0.000001934 39 1 -0.000000278 0.000002608 0.000000470 40 1 0.000000393 -0.000002922 -0.000001015 41 1 -0.000000228 0.000002766 0.000000243 42 1 -0.000000391 -0.000004214 0.000003162 43 1 0.000000584 -0.000003389 -0.000001682 44 1 -0.000001370 0.000000401 0.000006229 45 1 0.000000407 -0.000001599 -0.000001351 46 1 -0.000000054 0.000002858 -0.000000541 47 1 0.000000138 0.000000369 -0.000000707 48 1 -0.000000344 0.000004855 0.000000084 ------------------------------------------------------------------- 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 0.000000205 RMS 0.000000035 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.00D-12 DEPred=-1.21D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.01645125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.812023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564376 2.599743 2 9 0 -3.557550 -0.955313 1.729925 3 9 0 -6.923244 -0.957191 -1.512703 4 8 0 -0.782805 0.323104 -1.210243 5 7 0 -2.190554 1.985936 0.815607 6 7 0 1.565211 -1.041312 0.233664 7 7 0 -1.982726 2.729270 -0.292238 8 7 0 -3.806396 3.454601 0.811084 9 7 0 8.667104 0.760880 -1.745552 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542942 0.272740 12 6 0 -1.380972 0.814009 1.059729 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774513 -2.470669 -0.935655 15 6 0 0.493458 -1.360921 0.887018 16 6 0 -3.929609 -0.773160 0.442977 17 6 0 -3.407211 -0.213258 -1.795953 18 6 0 2.658376 -0.932553 1.061915 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733948 -0.399371 -2.159469 21 6 0 -3.286359 2.421586 1.449618 22 6 0 2.399050 -1.179719 2.382772 23 6 0 -5.637135 -0.774502 -1.182899 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976784 3.597030 -0.247057 26 6 0 5.120954 -0.528526 1.253778 27 6 0 4.037088 -0.265669 -0.881602 28 6 0 6.333033 -0.185152 0.687671 29 6 0 5.244467 0.078326 -1.459409 30 6 0 6.401147 0.120763 -0.675782 31 6 0 7.651175 0.474070 -1.265735 32 1 0 -1.516319 -1.984650 1.025792 33 1 0 -0.338653 1.115814 1.145265 34 1 0 -1.705262 0.377013 1.998952 35 1 0 -0.101527 -2.047638 -1.677065 36 1 0 -1.756192 -2.607058 -1.386141 37 1 0 -0.393821 -3.444337 -0.632724 38 1 0 -1.026854 1.259212 -1.300684 39 1 0 -2.679467 0.074669 -2.539641 40 1 0 -5.971751 -1.258841 0.891604 41 1 0 -5.066912 -0.258235 -3.176688 42 1 0 -3.653785 1.967927 2.354807 43 1 0 3.073763 -1.158457 3.221040 44 1 0 -3.098799 4.356370 -1.001097 45 1 0 5.085982 -0.768462 2.306849 46 1 0 3.137378 -0.300078 -1.477294 47 1 0 7.227809 -0.154516 1.292080 48 1 0 5.298368 0.314774 -2.512195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941210 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075659 4.858875 7 N 5.852259 4.488359 6.283968 2.841158 1.350206 8 N 7.008601 4.511490 5.880361 4.799390 2.183562 9 N 9.328481 12.824446 15.686457 9.475177 11.222701 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399348 5.780867 4.212632 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791532 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066798 5.110368 6.666151 25 C 6.972017 4.996956 6.157705 4.057075 2.083995 26 C 4.692372 8.702028 12.365269 6.453762 7.744202 27 C 4.963143 8.060658 11.000244 4.866829 6.836209 28 C 6.063410 9.975122 13.459813 7.382110 8.796676 29 C 6.277319 9.418905 12.211811 6.037385 8.005886 30 C 6.748412 10.301505 13.394096 7.206646 8.917422 31 C 8.171193 11.689852 14.646610 8.435514 10.172382 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974420 6.910276 2.510474 5.181425 36 H 4.820698 3.960179 5.425542 3.092615 5.111942 37 H 3.909473 4.667604 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648166 2.990831 5.848360 4.863903 2.123796 43 H 2.442501 6.799926 11.062955 6.058417 6.586831 44 H 7.925242 5.990235 6.566739 4.655621 3.121582 45 H 4.421344 8.664779 12.603416 6.928500 7.922025 46 H 4.892426 7.452358 10.082121 3.978380 6.234590 47 H 6.760321 10.823907 14.448647 8.405931 9.670270 48 H 7.097917 9.901312 12.328206 6.218988 8.363671 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927285 13.014635 0.000000 10 C 3.206184 2.955333 4.401938 10.344252 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578352 2.420361 3.594055 10.432462 1.543457 13 C 4.636148 3.281027 4.147209 11.760414 1.526419 14 C 2.980717 5.377093 6.881297 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074053 4.245545 12.877116 2.557947 17 C 5.434152 3.598443 4.517653 12.113652 2.540579 18 C 1.375804 6.064858 7.816861 6.845027 4.389816 19 C 6.826867 4.960201 4.705571 14.159953 3.846170 20 C 6.768942 4.565542 4.953549 13.457551 3.829731 21 C 6.083416 2.197314 1.321092 12.484083 3.520769 22 C 2.309352 6.452584 7.902828 7.752256 4.739253 23 C 7.345177 5.140467 5.021244 14.397403 4.310279 24 C 2.448508 6.838686 8.751100 5.378752 5.505909 25 C 6.509611 1.320303 1.352112 12.077638 4.057655 26 C 3.734553 7.966535 9.785646 4.820137 6.773421 27 C 2.820570 6.749457 8.844537 4.820504 5.594722 28 C 4.865311 8.865998 10.773628 3.501919 7.877851 29 C 4.202024 7.786020 9.923331 3.501742 6.886306 30 C 5.056064 8.788671 10.840626 2.586256 7.930887 31 C 6.448530 9.942116 12.019679 1.159566 9.250675 32 H 3.318611 4.916888 5.905592 10.905062 2.132821 33 H 3.018098 2.715259 4.196051 9.465012 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727928 5.317472 7.084602 9.207678 2.809729 36 H 4.013359 5.452003 6.765711 10.959803 2.750793 37 H 3.219156 6.383884 7.831067 10.051000 3.485419 38 H 3.790176 2.022802 4.123731 9.716946 1.926986 39 H 5.191717 3.547277 4.890938 11.395004 2.708223 40 H 7.568752 5.763578 5.187657 15.010994 4.704393 41 H 7.498585 5.172760 5.592530 13.845936 4.699424 42 H 6.386915 3.221634 2.148621 13.041250 3.915788 43 H 3.348711 7.281870 8.626980 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325511 4.891234 45 H 4.094920 8.303976 9.957207 5.620078 7.044813 46 H 2.438957 6.066034 8.218898 5.636972 4.839093 47 H 5.828522 9.780605 11.619414 3.483780 8.844218 48 H 4.828578 7.985758 10.188200 3.483552 7.230012 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432147 5.994419 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491620 6.157108 26 C 6.148110 6.641920 8.275843 6.581950 4.716049 27 C 5.193733 5.855753 7.017966 5.293057 4.109125 28 C 7.334763 7.787337 9.377851 7.640417 5.960101 29 C 6.552106 7.126271 8.283907 6.557425 5.490833 30 C 7.512359 8.003372 9.385780 7.633685 6.287966 31 C 8.884061 9.332900 10.683617 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944658 2.859096 3.758293 6.230448 5.516815 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334657 6.773553 8.533611 6.910625 4.843367 46 H 4.539869 5.300299 6.186467 4.506410 3.702117 47 H 8.272127 8.666207 10.353241 8.623487 6.853537 48 H 7.012097 7.590880 8.540865 6.864696 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410792 4.182194 6.836697 4.138298 4.804043 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083571 25 C 4.525768 4.135534 7.347486 5.119591 4.766148 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091991 7.500425 2.474437 9.379332 8.864643 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407857 8.663130 3.750576 10.676646 10.014342 30 C 10.429537 9.877764 4.258803 11.740456 11.245541 31 C 11.772419 11.092405 5.685472 13.067288 12.448009 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631107 5.440120 5.704005 34 H 2.948165 4.200756 4.651272 4.234473 5.202708 35 H 4.557750 3.782411 4.045057 5.572971 4.940529 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560057 4.568752 4.300787 5.513562 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353316 4.695443 7.065955 4.017536 5.210522 43 H 7.544091 8.250251 2.210294 8.889737 9.512436 44 H 5.393299 4.648486 8.085406 5.858487 5.160680 45 H 9.206243 9.448575 2.733141 10.574161 10.794223 46 H 7.338498 6.552917 2.660272 8.577202 7.901455 47 H 11.206769 11.074432 4.640910 12.568376 12.452180 48 H 9.750497 8.750938 4.615154 10.960856 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761437 8.801050 0.000000 24 C 7.896513 2.531827 9.738163 0.000000 25 C 2.087154 7.657214 5.202265 8.122713 0.000000 26 C 8.912038 3.017854 11.033330 1.399103 9.211193 27 C 8.141793 3.764942 9.692279 1.398724 8.032277 28 C 9.995416 4.397585 12.129768 2.417553 10.092140 29 C 9.312803 4.943827 10.918472 2.418304 9.024413 30 C 10.181300 5.202190 12.082172 2.792497 10.010685 31 C 11.436591 6.605410 13.347096 4.219186 11.124032 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238308 3.780994 6.088313 4.662182 3.880042 34 H 2.642331 4.406372 5.187464 5.937632 4.126722 35 H 6.316112 4.846487 5.701581 4.826160 6.494174 36 H 5.972453 5.788612 4.296659 6.344202 6.424800 37 H 6.863817 4.692743 5.909573 5.329490 7.510079 38 H 3.744415 5.590442 5.040294 5.599659 3.221451 39 H 4.668033 7.182964 3.362981 7.318978 4.213237 40 H 4.590017 8.502950 2.156412 9.959695 5.817720 41 H 5.635116 9.354000 2.137026 9.740813 5.273940 42 H 1.077115 6.822409 4.895913 8.238594 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441059 44 H 3.128030 8.504422 5.727308 8.732719 1.077061 45 H 9.000408 2.719282 11.276684 2.156618 9.517781 46 H 7.565624 4.027282 8.792259 2.139469 7.354176 47 H 10.826303 5.055449 13.115513 3.397027 10.980745 48 H 9.686700 5.882198 11.069723 3.398080 9.185978 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702889 5.016353 6.812731 6.247555 7.052038 34 H 6.926219 6.456408 8.163925 7.768411 8.540124 35 H 6.178337 4.575621 7.103829 5.757321 6.927430 36 H 7.654058 6.268872 8.694934 7.498392 8.630631 37 H 6.517177 5.458831 7.590540 6.699468 7.673551 38 H 6.893245 5.305129 7.759360 6.383506 7.540673 39 H 8.694851 6.926545 9.576440 7.997227 9.270039 40 H 11.122619 10.213105 12.353223 11.537714 12.547853 41 H 11.112817 9.388839 12.037332 10.458818 11.743702 42 H 9.189156 8.637871 10.351406 9.863961 10.662932 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824002 8.502847 10.603622 9.387321 10.406496 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370311 3.318743 0.000000 34 H 9.910122 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478176 4.894821 4.821650 1.768291 38 H 8.713544 4.021779 2.544965 3.482256 3.454439 39 H 10.416550 4.278553 4.487976 4.651807 3.448767 40 H 13.901123 4.516158 6.118425 4.701613 6.455989 41 H 12.881683 5.766113 6.551620 6.204150 5.486883 42 H 11.964199 4.685927 3.630315 2.540547 6.708151 43 H 6.614303 5.154664 4.596274 5.166260 5.904620 44 H 11.432595 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858877 6.894049 6.664691 46 H 4.584586 5.546180 4.578794 5.999491 3.685699 47 H 2.667728 8.937565 7.673763 8.976745 8.131353 48 H 2.667347 8.015276 6.767177 8.330975 5.952923 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977625 6.181688 5.966467 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556935 5.337541 4.233907 43 H 6.830302 5.665764 6.565529 8.234421 9.341182 44 H 7.102125 8.264602 3.738329 4.569018 6.585345 45 H 7.989615 6.769759 7.381904 9.192471 11.158712 46 H 5.410868 4.803024 4.450101 5.924922 9.460821 47 H 9.690207 8.521564 8.767012 10.624911 13.251729 48 H 7.718284 7.075616 6.509082 7.981494 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468204 4.156292 9.291947 0.000000 45 H 11.550358 9.158255 2.244296 10.207695 0.000000 46 H 8.378548 8.120882 4.776526 7.797382 4.282076 47 H 13.082080 11.137470 4.688805 11.499808 2.448288 48 H 10.402352 10.322870 6.323707 9.440886 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007052894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608891396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003109 -0.000001998 2 9 0.000000422 -0.000003353 -0.000000740 3 9 0.000000123 0.000000014 -0.000000530 4 8 -0.000000241 0.000001411 0.000000628 5 7 -0.000000624 -0.000001771 0.000003001 6 7 0.000000257 0.000000186 -0.000001401 7 7 -0.000000741 -0.000000152 0.000004064 8 7 -0.000000728 -0.000002002 0.000005222 9 7 -0.000000433 0.000004816 0.000000392 10 6 0.000000012 -0.000000307 0.000000064 11 6 0.000000445 -0.000000649 -0.000001849 12 6 -0.000000127 -0.000001787 0.000001356 13 6 0.000000074 -0.000000212 -0.000000128 14 6 0.000000583 0.000001029 -0.000003064 15 6 0.000000458 -0.000001131 -0.000001774 16 6 0.000000223 -0.000001703 -0.000000673 17 6 -0.000000139 0.000001395 0.000000157 18 6 0.000000326 -0.000000584 -0.000001320 19 6 0.000000190 -0.000001699 -0.000000759 20 6 -0.000000106 0.000001495 0.000000048 21 6 -0.000000607 -0.000003004 0.000003544 22 6 0.000000545 -0.000002619 -0.000001649 23 6 0.000000133 -0.000000060 -0.000000330 24 6 0.000000175 0.000000506 -0.000001008 25 6 -0.000001338 -0.000000665 0.000005015 26 6 0.000000274 -0.000000195 -0.000001061 27 6 -0.000000061 0.000002330 -0.000000537 28 6 0.000000068 0.000000885 -0.000000659 29 6 -0.000000222 0.000003461 -0.000000256 30 6 -0.000000116 0.000002725 -0.000000192 31 6 -0.000000180 0.000003913 0.000000017 32 1 0.000000636 -0.000001810 -0.000002368 33 1 -0.000000245 -0.000001636 0.000001651 34 1 0.000000035 -0.000003155 0.000000780 35 1 0.000000418 0.000002204 -0.000002600 36 1 0.000000597 0.000001328 -0.000003194 37 1 0.000000915 0.000000716 -0.000004427 38 1 -0.000000495 0.000001431 0.000001876 39 1 -0.000000274 0.000002601 0.000000473 40 1 0.000000433 -0.000002912 -0.000001013 41 1 -0.000000238 0.000002761 0.000000242 42 1 -0.000000391 -0.000004199 0.000003044 43 1 0.000000594 -0.000003428 -0.000001694 44 1 -0.000001368 0.000000449 0.000006212 45 1 0.000000397 -0.000001626 -0.000001341 46 1 -0.000000081 0.000002877 -0.000000553 47 1 0.000000121 0.000000350 -0.000000735 48 1 -0.000000340 0.000004883 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 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 0.000000164 RMS 0.000000031 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.14D-11 DEPred=-7.81D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.42727121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 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 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.604997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564380 2.599750 2 9 0 -3.557552 -0.955298 1.729929 3 9 0 -6.923243 -0.957193 -1.512703 4 8 0 -0.782803 0.323092 -1.210246 5 7 0 -2.190549 1.985938 0.815594 6 7 0 1.565209 -1.041312 0.233670 7 7 0 -1.982722 2.729264 -0.292256 8 7 0 -3.806381 3.454614 0.811072 9 7 0 8.667092 0.760904 -1.745552 10 6 0 -1.503990 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272748 12 6 0 -1.380969 0.814011 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470680 -0.935641 15 6 0 0.493456 -1.360923 0.887025 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407208 -0.213272 -1.795955 18 6 0 2.658374 -0.932556 1.061920 19 6 0 -5.260545 -0.969097 0.133826 20 6 0 -4.733945 -0.399385 -2.159471 21 6 0 -3.286348 2.421598 1.449609 22 6 0 2.399051 -1.179727 2.382776 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976776 3.597028 -0.247077 26 6 0 5.120961 -0.528571 1.253769 27 6 0 4.037073 -0.265619 -0.881588 28 6 0 6.333037 -0.185191 0.687661 29 6 0 5.244450 0.078383 -1.459396 30 6 0 6.401139 0.120776 -0.675781 31 6 0 7.651165 0.474089 -1.265735 32 1 0 -1.516321 -1.984648 1.025802 33 1 0 -0.338649 1.115815 1.145257 34 1 0 -1.705260 0.377021 1.998948 35 1 0 -0.101530 -2.047653 -1.677054 36 1 0 -1.756195 -2.607070 -1.386126 37 1 0 -0.393825 -3.444346 -0.632705 38 1 0 -1.026851 1.259199 -1.300694 39 1 0 -2.679462 0.074647 -2.539644 40 1 0 -5.971753 -1.258826 0.891608 41 1 0 -5.066908 -0.258257 -3.176692 42 1 0 -3.653772 1.967946 2.354802 43 1 0 3.073765 -1.158466 3.221044 44 1 0 -3.098790 4.356365 -1.001120 45 1 0 5.085997 -0.768550 2.306831 46 1 0 3.137355 -0.299994 -1.477270 47 1 0 7.227821 -0.154590 1.292060 48 1 0 5.298341 0.314869 -2.512174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858867 7 N 5.852268 4.488353 6.283964 2.841157 1.350206 8 N 7.008608 4.511489 5.880374 4.799394 2.183562 9 N 9.328481 12.824439 15.686447 9.475164 11.222680 10 C 3.786651 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520937 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785901 3.399347 5.780876 4.212635 1.338861 22 C 1.710311 5.996474 10.105912 5.029162 5.791539 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110364 6.666143 25 C 6.972025 4.996952 6.157706 4.057076 2.083995 26 C 4.692373 8.702035 12.365271 6.453768 7.744219 27 C 4.963142 8.060645 11.000232 4.866806 6.836169 28 C 6.063411 9.975126 13.459813 7.382112 8.796686 29 C 6.277318 9.418892 12.211798 6.037361 8.005845 30 C 6.748412 10.301500 13.394089 7.206636 8.917406 31 C 8.171193 11.689845 14.646602 8.435502 10.172362 32 H 2.788438 2.392065 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397229 2.524694 2.072516 34 H 3.184699 2.297483 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910274 2.510473 5.181424 36 H 4.820695 3.960182 5.425541 3.092617 5.111943 37 H 3.909466 4.667609 7.042275 3.831247 5.900320 38 H 5.131441 4.526933 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938968 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648172 2.990833 5.848374 4.863906 2.123795 43 H 2.442502 6.799931 11.062958 6.058421 6.586840 44 H 7.925250 5.990230 6.566739 4.655622 3.121582 45 H 4.421345 8.664793 12.603423 6.928516 7.922065 46 H 4.892423 7.452337 10.082103 3.978338 6.234523 47 H 6.760323 10.823915 14.448650 8.405939 9.670293 48 H 7.097916 9.901293 12.328188 6.218954 8.363610 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927262 13.014605 0.000000 10 C 3.206180 2.955331 4.401942 10.344242 0.000000 11 C 2.479799 4.452501 5.824847 10.010198 1.553488 12 C 3.578345 2.420361 3.594055 10.432446 1.543457 13 C 4.636144 3.281024 4.147217 11.760404 1.526419 14 C 2.980720 5.377092 6.881302 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074048 4.245550 12.877107 2.557947 17 C 5.434148 3.598443 4.517667 12.113640 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389814 19 C 6.826866 4.960196 4.705579 14.159945 3.846170 20 C 6.768939 4.565541 4.953565 13.457540 3.829731 21 C 6.083408 2.197314 1.321092 12.484057 3.520772 22 C 2.309352 6.452592 7.902833 7.752256 4.739257 23 C 7.345175 5.140464 5.021257 14.397393 4.310279 24 C 2.448508 6.838679 8.751089 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077611 4.057655 26 C 3.734552 7.966554 9.785662 4.820137 6.773427 27 C 2.820569 6.749412 8.844490 4.820504 5.594703 28 C 4.865310 8.866010 10.773635 3.501919 7.877853 29 C 4.202024 7.785975 9.923281 3.501742 6.886288 30 C 5.056062 8.788653 10.840603 2.586256 7.930879 31 C 6.448529 9.942095 12.019652 1.159566 9.250665 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018089 2.715260 4.196049 9.464994 2.150613 34 H 3.977919 3.295398 3.911182 11.034234 2.194112 35 H 2.727931 5.317470 7.084606 9.207682 2.809729 36 H 4.013361 5.452002 6.765719 10.959806 2.750794 37 H 3.219160 6.383883 7.831072 10.051008 3.485419 38 H 3.790172 2.022801 4.123734 9.716930 1.926986 39 H 5.191712 3.547280 4.890953 11.394991 2.708223 40 H 7.568751 5.763572 5.187662 15.010986 4.704393 41 H 7.498581 5.172761 5.592548 13.845924 4.699424 42 H 6.386908 3.221634 2.148621 13.041225 3.915791 43 H 3.348711 7.281880 8.626986 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325481 4.891234 45 H 4.094917 8.304020 9.957249 5.620078 7.044828 46 H 2.438957 6.065959 8.218824 5.636973 4.839061 47 H 5.828520 9.780633 11.619438 3.483780 8.844226 48 H 4.828578 7.985688 10.188127 3.483552 7.229986 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432154 5.994423 5.376885 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641933 8.275847 6.581941 4.716048 27 C 5.193732 5.855721 7.017950 5.293071 4.109124 28 C 7.334761 7.787344 9.377853 7.640411 5.960100 29 C 6.552105 7.126239 8.283891 6.557437 5.490832 30 C 7.512357 8.003359 9.385772 7.633688 6.287965 31 C 8.884059 9.332886 10.683607 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944661 2.859096 3.758301 6.230452 5.516815 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436095 4.443676 4.779939 7.212148 7.011184 45 H 6.334655 6.773583 8.533622 6.910607 4.843365 46 H 4.539868 5.300245 6.186441 4.506437 3.702116 47 H 8.272125 8.666224 10.353247 8.623475 6.853537 48 H 7.012096 7.590835 8.540842 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410796 4.182204 6.836693 4.138304 4.804054 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083566 25 C 4.525766 4.135539 7.347484 5.119589 4.766152 26 C 9.090106 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500408 2.474437 9.379320 8.864628 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407843 8.663112 3.750576 10.676633 10.014326 30 C 10.429530 9.877755 4.258802 11.740449 11.245532 31 C 11.772411 11.092395 5.685472 13.067280 12.447999 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948164 4.200758 4.651271 4.234474 5.202709 35 H 4.557750 3.782407 4.045058 5.572971 4.940525 36 H 3.381214 2.936677 5.318398 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353324 4.695455 7.065950 4.017546 5.210536 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393296 4.648490 8.085404 5.858484 5.160684 45 H 9.206255 9.448583 2.733140 10.574172 10.794230 46 H 7.338476 6.552892 2.660272 8.577182 7.901433 47 H 11.206776 11.074436 4.640910 12.568382 12.452182 48 H 9.750477 8.750913 4.615154 10.960837 10.063862 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761446 8.801052 0.000000 24 C 7.896503 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202266 8.122705 0.000000 26 C 8.912053 3.017856 11.033333 1.399103 9.211213 27 C 8.141750 3.764941 9.692266 1.398723 8.032230 28 C 9.995423 4.397586 12.129768 2.417553 10.092152 29 C 9.312759 4.943827 10.918458 2.418304 9.024363 30 C 10.181280 5.202190 12.082165 2.792497 10.010664 31 C 11.436567 6.605410 13.347087 4.219186 11.124008 32 H 4.767348 4.221306 4.829482 5.677520 5.908321 33 H 3.238306 3.781001 6.088313 4.662174 3.880042 34 H 2.642330 4.406377 5.187465 5.937626 4.126722 35 H 6.316114 4.846486 5.701579 4.826162 6.494174 36 H 5.972459 5.788610 4.296659 6.344203 6.424803 37 H 6.863820 4.692737 5.909573 5.329492 7.510080 38 H 3.744417 5.590449 5.040292 5.599654 3.221453 39 H 4.668044 7.182965 3.362981 7.318973 4.213244 40 H 4.590021 8.502953 2.156413 9.959693 5.817716 41 H 5.635128 9.354001 2.137026 9.740808 5.273947 42 H 1.077115 6.822412 4.895926 8.238584 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504430 5.727308 8.732711 1.077061 45 H 9.000447 2.719285 11.276692 2.156617 9.517827 46 H 7.565557 4.027279 8.792239 2.139469 7.354098 47 H 10.826325 5.055451 13.115517 3.397027 10.980773 48 H 9.686636 5.882196 11.069703 3.398080 9.185902 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702905 5.016314 6.812739 6.247518 7.052023 34 H 6.926231 6.456381 8.163931 7.768384 8.540113 35 H 6.178329 4.575636 7.103823 5.757335 6.927433 36 H 7.654050 6.268884 8.694928 7.498404 8.630634 37 H 6.517161 5.458855 7.590529 6.699491 7.673557 38 H 6.893257 5.305096 7.759367 6.383473 7.540660 39 H 8.694853 6.926527 9.576438 7.997208 9.270029 40 H 11.122623 10.213094 12.353225 11.537702 12.547847 41 H 11.112818 9.388824 12.037330 10.458802 11.743693 42 H 9.189168 8.637831 10.351411 9.863920 10.662913 43 H 2.908255 4.307752 4.241244 5.305486 5.281393 44 H 9.824023 8.502797 10.603635 9.387268 10.406474 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370295 3.318742 0.000000 34 H 9.910109 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713529 4.021779 2.544967 3.482257 3.454438 39 H 10.416538 4.278551 4.487977 4.651809 3.448761 40 H 13.901116 4.516160 6.118425 4.701613 6.455989 41 H 12.881672 5.766112 6.551622 6.204152 5.486878 42 H 11.964176 4.685930 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596283 5.166267 5.904618 44 H 11.432569 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834511 5.858914 6.894077 6.664675 46 H 4.584586 5.546182 4.578731 5.999447 3.685730 47 H 2.667728 8.937563 7.673784 8.976761 8.131342 48 H 2.667347 8.015278 6.767125 8.330937 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206941 6.988946 4.556938 5.337553 4.233915 43 H 6.830300 5.665757 6.565536 8.234423 9.341186 44 H 7.102128 8.264603 3.738330 4.569026 6.585341 45 H 7.989599 6.769727 7.381932 9.192479 11.158722 46 H 5.410891 4.803069 4.450042 5.924893 9.460804 47 H 9.690196 8.521544 8.767029 10.624913 13.251735 48 H 7.718303 7.075653 6.509032 7.981467 11.877596 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468211 4.156292 9.291957 0.000000 45 H 11.550364 9.158290 2.244303 10.207744 0.000000 46 H 8.378527 8.120821 4.776523 7.797301 4.282076 47 H 13.082082 11.137489 4.688809 11.499839 2.448289 48 H 10.402329 10.322812 6.323705 9.440804 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009420481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611259038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000623 -0.000003460 -0.000001972 2 9 0.000000365 -0.000003316 -0.000000974 3 9 0.000000104 0.000000008 -0.000000521 4 8 -0.000000216 0.000001326 0.000000639 5 7 -0.000000406 -0.000001667 0.000002980 6 7 0.000000353 0.000000057 -0.000001290 7 7 -0.000001019 -0.000000215 0.000003662 8 7 -0.000001248 -0.000002545 0.000004853 9 7 -0.000000464 0.000004798 0.000000391 10 6 0.000000037 -0.000000279 -0.000000038 11 6 0.000000416 -0.000000603 -0.000001834 12 6 -0.000000179 -0.000001910 0.000001330 13 6 0.000000002 -0.000000211 -0.000000114 14 6 0.000000626 0.000001004 -0.000003116 15 6 0.000000532 -0.000000885 -0.000001765 16 6 0.000000264 -0.000001775 -0.000000320 17 6 -0.000000109 0.000001420 0.000000121 18 6 0.000000275 -0.000000734 -0.000001546 19 6 0.000000366 -0.000001706 -0.000000601 20 6 -0.000000097 0.000001522 -0.000000023 21 6 -0.000000668 -0.000002660 0.000003860 22 6 0.000000535 -0.000002312 -0.000001658 23 6 0.000000005 -0.000000059 -0.000000482 24 6 0.000000194 0.000000483 -0.000000972 25 6 -0.000000681 -0.000000308 0.000005476 26 6 0.000000066 -0.000000217 -0.000000994 27 6 0.000000002 0.000002315 -0.000000555 28 6 0.000000097 0.000000890 -0.000000503 29 6 -0.000000327 0.000003414 -0.000000280 30 6 -0.000000265 0.000002737 -0.000000393 31 6 -0.000000004 0.000003965 -0.000000018 32 1 0.000000632 -0.000001809 -0.000002385 33 1 -0.000000247 -0.000001612 0.000001643 34 1 0.000000040 -0.000003169 0.000000797 35 1 0.000000407 0.000002193 -0.000002570 36 1 0.000000604 0.000001340 -0.000003174 37 1 0.000000901 0.000000738 -0.000004419 38 1 -0.000000528 0.000001446 0.000001935 39 1 -0.000000275 0.000002611 0.000000468 40 1 0.000000392 -0.000002926 -0.000001012 41 1 -0.000000238 0.000002768 0.000000236 42 1 -0.000000360 -0.000004193 0.000003093 43 1 0.000000601 -0.000003386 -0.000001650 44 1 -0.000001385 0.000000416 0.000006205 45 1 0.000000420 -0.000001576 -0.000001361 46 1 -0.000000031 0.000002847 -0.000000536 47 1 0.000000200 0.000000389 -0.000000687 48 1 -0.000000315 0.000004846 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 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 0.000000269 RMS 0.000000059 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.27D-12 DEPred=-8.60D-12 R= 2.64D-01 Trust test= 2.64D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.12259165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -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 0.000393 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.600807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564370 2.599736 2 9 0 -3.557548 -0.955330 1.729921 3 9 0 -6.923245 -0.957189 -1.512705 4 8 0 -0.782808 0.323118 -1.210240 5 7 0 -2.190561 1.985934 0.815621 6 7 0 1.565214 -1.041312 0.233656 7 7 0 -1.982733 2.729276 -0.292218 8 7 0 -3.806412 3.454589 0.811103 9 7 0 8.667119 0.760851 -1.745550 10 6 0 -1.503994 -0.181531 -0.113308 11 6 0 -0.863005 -1.542939 0.272731 12 6 0 -1.380977 0.814007 1.059736 13 6 0 -2.968605 -0.394061 -0.487073 14 6 0 -0.774509 -2.470657 -0.935670 15 6 0 0.493460 -1.360918 0.887010 16 6 0 -3.929609 -0.773167 0.442974 17 6 0 -3.407214 -0.213243 -1.795952 18 6 0 2.658377 -0.932549 1.061909 19 6 0 -5.260543 -0.969113 0.133820 20 6 0 -4.733951 -0.399356 -2.159468 21 6 0 -3.286371 2.421573 1.449632 22 6 0 2.399049 -1.179710 2.382766 23 6 0 -5.637136 -0.774499 -1.182900 24 6 0 3.955792 -0.572925 0.480529 25 6 0 -2.976795 3.597031 -0.247034 26 6 0 5.120946 -0.528474 1.253788 27 6 0 4.037106 -0.265727 -0.881618 28 6 0 6.333028 -0.185107 0.687682 29 6 0 5.244488 0.078260 -1.459424 30 6 0 6.401156 0.120749 -0.675783 31 6 0 7.651188 0.474048 -1.265735 32 1 0 -1.516315 -1.984653 1.025780 33 1 0 -0.338658 1.115815 1.145274 34 1 0 -1.705265 0.377004 1.998956 35 1 0 -0.101524 -2.047619 -1.677077 36 1 0 -1.756189 -2.607043 -1.386157 37 1 0 -0.393816 -3.444326 -0.632746 38 1 0 -1.026857 1.259226 -1.300673 39 1 0 -2.679472 0.074693 -2.539637 40 1 0 -5.971749 -1.258858 0.891598 41 1 0 -5.066917 -0.258212 -3.176685 42 1 0 -3.653797 1.967906 2.354816 43 1 0 3.073760 -1.158449 3.221036 44 1 0 -3.098811 4.356376 -1.001068 45 1 0 5.085963 -0.768360 2.306870 46 1 0 3.137405 -0.300176 -1.477321 47 1 0 7.227795 -0.154429 1.292103 48 1 0 5.298399 0.314661 -2.512220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433328 0.000000 3 F 8.724076 4.673600 0.000000 4 O 4.518632 4.240065 6.279780 0.000000 5 N 4.941200 3.369812 6.039981 2.975035 0.000000 6 N 2.557699 5.337499 8.666648 3.075665 4.858883 7 N 5.852249 4.488364 6.283969 2.841159 1.350206 8 N 7.008591 4.511491 5.880350 4.799387 2.183563 9 N 9.328481 12.824455 15.686469 9.475193 11.222728 10 C 3.786641 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543367 2.883949 6.361708 2.398242 1.445140 13 C 4.970090 2.361554 4.124101 2.411435 2.822542 14 C 3.954068 4.140881 6.358499 2.807247 4.993338 15 C 1.743266 4.157603 7.805712 2.977128 4.290743 16 C 5.210169 1.351978 3.580559 3.719853 3.282650 17 C 6.197011 3.606254 3.605018 2.741943 3.624491 18 C 2.533469 6.251758 9.921528 4.310582 5.664839 19 C 6.520929 2.334078 2.340035 4.850409 4.315315 20 C 7.351547 4.101265 2.349997 4.127291 4.583623 21 C 5.785885 3.399350 5.780859 4.212631 1.338862 22 C 1.710311 5.996465 10.105908 5.029155 5.791525 23 C 7.462312 3.583562 1.340232 4.976948 4.846954 24 C 3.971400 7.626106 11.066801 5.110374 6.666161 25 C 6.972006 4.996961 6.157703 4.057074 2.083995 26 C 4.692371 8.702021 12.365267 6.453755 7.744183 27 C 4.963145 8.060673 11.000258 4.866857 6.836258 28 C 6.063409 9.975118 13.459813 7.382108 8.796666 29 C 6.277321 9.418920 12.211827 6.037412 8.005935 30 C 6.748413 10.301511 13.394105 7.206659 8.917443 31 C 8.171194 11.689860 14.646622 8.435529 10.172406 32 H 2.788439 2.392060 6.060897 3.296001 4.032907 33 H 3.236809 3.872041 7.397228 2.524694 2.072516 34 H 3.184681 2.297487 6.429552 3.339575 2.055346 35 H 4.386823 4.974418 6.910277 2.510474 5.181426 36 H 4.820701 3.960176 5.425542 3.092614 5.111942 37 H 3.909481 4.667600 7.042274 3.831246 5.900321 38 H 5.131426 4.526936 6.302764 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329452 3.892253 40 H 6.938960 2.573574 2.603272 5.817687 4.983155 41 H 8.298897 5.180632 2.589084 4.749573 5.408154 42 H 5.648157 2.990831 5.848349 4.863900 2.123796 43 H 2.442501 6.799921 11.062952 6.058412 6.586823 44 H 7.925231 5.990239 6.566737 4.655620 3.121582 45 H 4.421341 8.664762 12.603408 6.928482 7.921979 46 H 4.892429 7.452384 10.082142 3.978429 6.234669 47 H 6.760319 10.823897 14.448644 8.405923 9.670244 48 H 7.097919 9.901335 12.328229 6.219028 8.363743 6 7 8 9 10 6 N 0.000000 7 N 5.204019 0.000000 8 N 7.028580 2.251488 0.000000 9 N 7.589604 10.927315 13.014671 0.000000 10 C 3.206189 2.955334 4.401935 10.344265 0.000000 11 C 2.479799 4.452503 5.824841 10.010203 1.553488 12 C 3.578360 2.420361 3.594055 10.432482 1.543457 13 C 4.636151 3.281029 4.147203 11.760427 1.526419 14 C 2.980714 5.377094 6.881293 10.012137 2.539395 15 C 1.295252 4.924611 6.456297 8.845393 2.526145 16 C 5.505343 4.074057 4.245541 12.877127 2.557947 17 C 5.434156 3.598442 4.517642 12.113666 2.540580 18 C 1.375804 6.064860 7.816866 6.845028 4.389817 19 C 6.826869 4.960204 4.705566 14.159964 3.846170 20 C 6.768946 4.565541 4.953535 13.457566 3.829731 21 C 6.083424 2.197315 1.321092 12.484113 3.520767 22 C 2.309352 6.452575 7.902823 7.752256 4.739250 23 C 7.345180 5.140469 5.021234 14.397416 4.310279 24 C 2.448509 6.838696 8.751112 5.378753 5.505914 25 C 6.509619 1.320303 1.352112 12.077673 4.057654 26 C 3.734555 7.966513 9.785627 4.820137 6.773415 27 C 2.820570 6.749511 8.844593 4.820504 5.594745 28 C 4.865313 8.865986 10.773619 3.501919 7.877849 29 C 4.202025 7.786076 9.923391 3.501742 6.886329 30 C 5.056065 8.788694 10.840654 2.586256 7.930898 31 C 6.448532 9.942144 12.019712 1.159566 9.250687 32 H 3.318611 4.916889 5.905590 10.905063 2.132821 33 H 3.018107 2.715258 4.196052 9.465035 2.150614 34 H 3.977931 3.295398 3.911182 11.034265 2.194112 35 H 2.727925 5.317473 7.084598 9.207676 2.809730 36 H 4.013356 5.452003 6.765705 10.959800 2.750793 37 H 3.219151 6.383885 7.831063 10.050990 3.485419 38 H 3.790182 2.022802 4.123729 9.716968 1.926986 39 H 5.191722 3.547274 4.890925 11.395021 2.708223 40 H 7.568754 5.763583 5.187654 15.011004 4.704393 41 H 7.498589 5.172758 5.592514 13.845951 4.699424 42 H 6.386923 3.221635 2.148621 13.041279 3.915785 43 H 3.348711 7.281860 8.626973 7.722457 5.747003 44 H 7.239663 2.096558 2.144267 12.325549 4.891233 45 H 4.094922 8.303926 9.957156 5.620078 7.044796 46 H 2.438957 6.066125 8.218987 5.636972 4.839131 47 H 5.828524 9.780576 11.619385 3.483780 8.844210 48 H 4.828578 7.985842 10.188288 3.483552 7.230044 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838852 4.483988 17 C 3.538438 3.649087 1.392206 3.573113 4.871416 18 C 3.659987 4.400777 5.861078 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850046 5.816301 20 C 4.712494 4.803953 2.431744 4.633049 6.126292 21 C 4.793240 2.523255 3.432142 5.994417 5.376886 22 C 3.901945 4.473691 6.137176 4.769699 2.429278 23 C 5.049920 5.066326 2.783876 5.155891 6.497124 24 C 4.919849 5.544381 6.993963 5.289873 3.574060 25 C 5.581895 3.464031 3.998313 6.491619 6.157108 26 C 6.148112 6.641906 8.275838 6.581960 4.716049 27 C 5.193734 5.855792 7.017985 5.293040 4.109126 28 C 7.334765 7.787330 9.377850 7.640425 5.960102 29 C 6.552108 7.126308 8.283927 6.557410 5.490834 30 C 7.512361 8.003388 9.385790 7.633682 6.287967 31 C 8.884064 9.332919 10.683629 8.931551 7.696394 32 H 1.090417 2.802137 2.632081 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893252 4.193746 3.015160 35 H 2.153209 4.161256 3.517174 1.086993 2.720314 36 H 2.163795 4.222175 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217853 2.427993 2.676880 3.756186 3.736639 39 H 3.718293 3.897199 2.125170 3.560955 4.885732 40 H 5.153927 5.039865 3.415770 5.640804 6.466016 41 H 5.587654 5.716911 3.413998 5.323704 6.974766 42 H 4.944656 2.859096 3.758286 6.230445 5.516816 43 H 4.933401 5.329773 7.130535 5.814574 3.485200 44 H 6.436095 4.443675 4.779938 7.212145 7.011184 45 H 6.334659 6.773517 8.533597 6.910645 4.843368 46 H 4.539870 5.300362 6.186498 4.506378 3.702118 47 H 8.272129 8.666188 10.353234 8.623500 6.853538 48 H 7.012099 7.590934 8.540894 6.864672 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743602 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410789 4.182185 6.836702 4.138293 4.804033 22 C 6.631740 7.218617 1.368577 7.985703 8.492381 23 C 2.357779 2.379788 8.595329 1.383275 1.382085 24 C 7.888033 7.715284 1.466499 9.231360 9.083576 25 C 4.525771 4.135529 7.347489 5.119592 4.766142 26 C 9.090096 9.062550 2.502867 10.451020 10.430052 27 C 8.092007 7.500444 2.474438 9.379347 8.864660 28 C 10.282383 10.051942 3.768524 11.633242 11.429356 29 C 9.407874 8.663150 3.750577 10.676661 10.014361 30 C 10.429545 9.877776 4.258803 11.740464 11.245552 31 C 11.772429 11.092419 5.685473 13.067298 12.448023 32 H 2.762489 3.830870 4.305378 3.980723 4.797098 33 H 4.117815 4.453452 3.631111 5.440121 5.704004 34 H 2.948165 4.200755 4.651275 4.234473 5.202707 35 H 4.557749 3.782414 4.045056 5.572971 4.940532 36 H 3.381210 2.936681 5.318397 4.156158 3.786682 37 H 4.560054 4.568754 4.300786 5.513559 5.517200 38 H 3.949290 2.842458 4.895572 4.994733 4.151020 39 H 3.343304 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353311 4.695433 7.065960 4.017528 5.210511 43 H 7.544087 8.250249 2.210294 8.889733 9.512434 44 H 5.393301 4.648481 8.085408 5.858489 5.160675 45 H 9.206229 9.448564 2.733141 10.574149 10.794214 46 H 7.338524 6.552948 2.660273 8.577225 7.901481 47 H 11.206762 11.074428 4.640910 12.568370 12.452177 48 H 9.750522 8.750968 4.615155 10.960879 10.063911 21 22 23 24 25 21 C 0.000000 22 C 6.794408 0.000000 23 C 4.761429 8.801048 0.000000 24 C 7.896525 2.531826 9.738167 0.000000 25 C 2.087154 7.657206 5.202263 8.122724 0.000000 26 C 8.912021 3.017851 11.033327 1.399103 9.211171 27 C 8.141844 3.764943 9.692294 1.398723 8.032335 28 C 9.995407 4.397583 12.129768 2.417553 10.092129 29 C 9.312855 4.943828 10.918489 2.418305 9.024474 30 C 10.181324 5.202190 12.082182 2.792498 10.010711 31 C 11.436619 6.605410 13.347108 4.219187 11.124064 32 H 4.767345 4.221306 4.829483 5.677520 5.908321 33 H 3.238309 3.780987 6.088313 4.662192 3.880042 34 H 2.642331 4.406366 5.187463 5.937639 4.126722 35 H 6.316110 4.846489 5.701583 4.826159 6.494173 36 H 5.972449 5.788615 4.296660 6.344201 6.424798 37 H 6.863814 4.692749 5.909572 5.329486 7.510078 38 H 3.744413 5.590435 5.040295 5.599666 3.221451 39 H 4.668023 7.182962 3.362981 7.318985 4.213229 40 H 4.590015 8.502947 2.156412 9.959697 5.817723 41 H 5.635105 9.353999 2.137026 9.740818 5.273933 42 H 1.077115 6.822405 4.895902 8.238606 3.143566 43 H 7.510372 1.076282 9.768407 2.937890 8.441049 44 H 3.128030 8.504414 5.727307 8.732730 1.077061 45 H 9.000361 2.719279 11.276674 2.156618 9.517727 46 H 7.565703 4.027285 8.792283 2.139469 7.354269 47 H 10.826277 5.055446 13.115509 3.397027 10.980713 48 H 9.686776 5.882199 11.069747 3.398080 9.186069 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798948 6.118281 8.060078 7.492684 8.367460 33 H 5.702871 5.016399 6.812722 6.247599 7.052056 34 H 6.926206 6.456441 8.163918 7.768443 8.540138 35 H 6.178347 4.575604 7.103837 5.757307 6.927428 36 H 7.654067 6.268858 8.694942 7.498379 8.630629 37 H 6.517194 5.458800 7.590552 6.699439 7.673543 38 H 6.893231 5.305168 7.759353 6.383546 7.540690 39 H 8.694849 6.926567 9.576442 7.997250 9.270052 40 H 11.122614 10.213118 12.353221 11.537728 12.547860 41 H 11.112816 9.388856 12.037334 10.458837 11.743714 42 H 9.189140 8.637917 10.351399 9.864009 10.662955 43 H 2.908248 4.307755 4.241238 5.305489 5.281392 44 H 9.823978 8.502907 10.603609 9.387386 10.406524 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370333 3.318743 0.000000 34 H 9.910138 2.561288 1.772633 0.000000 35 H 8.162876 3.051399 4.246082 4.686577 0.000000 36 H 9.899816 2.502468 4.719874 4.512884 1.770736 37 H 8.970865 2.478176 4.894822 4.821651 1.768291 38 H 8.713564 4.021779 2.544964 3.482255 3.454439 39 H 10.416566 4.278555 4.487974 4.651805 3.448773 40 H 13.901132 4.516157 6.118426 4.701614 6.455988 41 H 12.881697 5.766115 6.551619 6.204149 5.486887 42 H 11.964225 4.685925 3.630316 2.540548 6.708148 43 H 6.614302 5.154663 4.596266 5.166254 5.904622 44 H 11.432629 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834518 5.858834 6.894015 6.664710 46 H 4.584586 5.546178 4.578870 5.999544 3.685664 47 H 2.667729 8.937568 7.673740 8.976727 8.131366 48 H 2.667348 8.015275 6.767239 8.331021 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061810 4.609116 2.381026 0.000000 40 H 4.977622 6.181685 5.966470 4.938707 0.000000 41 H 4.436657 6.201679 4.705754 2.493301 4.286134 42 H 6.206928 6.988938 4.556933 5.337531 4.233901 43 H 6.830304 5.665770 6.565521 8.234420 9.341178 44 H 7.102123 8.264601 3.738328 4.569010 6.585349 45 H 7.989634 6.769795 7.381873 9.192461 11.158700 46 H 5.410842 4.802969 4.450171 5.924955 9.460843 47 H 9.690220 8.521586 8.766995 10.624908 13.251722 48 H 7.718263 7.075573 6.509141 7.981526 11.877634 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392877 7.468899 0.000000 44 H 5.468197 4.156292 9.291937 0.000000 45 H 11.550351 9.158212 2.244288 10.207639 0.000000 46 H 8.378574 8.120954 4.776530 7.797480 4.282076 47 H 13.082079 11.137446 4.688800 11.499774 2.448287 48 H 10.402378 10.322940 6.323709 9.440984 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900783 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4003441679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3605280145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3161 615. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 -0.000002865 -0.000002062 2 9 0.000000449 -0.000003376 -0.000000618 3 9 0.000000107 0.000000014 -0.000000543 4 8 -0.000000255 0.000001486 0.000000617 5 7 -0.000000681 -0.000001843 0.000002885 6 7 0.000000219 0.000000285 -0.000001509 7 7 -0.000000619 -0.000000133 0.000004424 8 7 -0.000000479 -0.000001546 0.000005406 9 7 -0.000000413 0.000004822 0.000000395 10 6 -0.000000031 -0.000000292 0.000000140 11 6 0.000000493 -0.000000678 -0.000001886 12 6 -0.000000118 -0.000001676 0.000001386 13 6 0.000000104 -0.000000219 -0.000000153 14 6 0.000000557 0.000001038 -0.000003044 15 6 0.000000316 -0.000001339 -0.000001717 16 6 0.000000235 -0.000001649 -0.000000855 17 6 -0.000000166 0.000001377 0.000000191 18 6 0.000000431 -0.000000499 -0.000001053 19 6 0.000000070 -0.000001702 -0.000000853 20 6 -0.000000103 0.000001482 0.000000089 21 6 -0.000000503 -0.000003250 0.000003326 22 6 0.000000553 -0.000002808 -0.000001683 23 6 0.000000248 -0.000000055 -0.000000251 24 6 0.000000156 0.000000520 -0.000000984 25 6 -0.000001703 -0.000000942 0.000004721 26 6 0.000000414 -0.000000172 -0.000001116 27 6 -0.000000098 0.000002328 -0.000000520 28 6 0.000000043 0.000000903 -0.000000806 29 6 -0.000000065 0.000003496 -0.000000249 30 6 -0.000000060 0.000002705 -0.000000023 31 6 -0.000000325 0.000003876 0.000000050 32 1 0.000000637 -0.000001810 -0.000002350 33 1 -0.000000248 -0.000001662 0.000001658 34 1 0.000000039 -0.000003157 0.000000774 35 1 0.000000418 0.000002209 -0.000002612 36 1 0.000000595 0.000001322 -0.000003204 37 1 0.000000923 0.000000703 -0.000004428 38 1 -0.000000474 0.000001406 0.000001841 39 1 -0.000000276 0.000002596 0.000000473 40 1 0.000000454 -0.000002906 -0.000001007 41 1 -0.000000236 0.000002756 0.000000252 42 1 -0.000000445 -0.000004233 0.000003071 43 1 0.000000567 -0.000003458 -0.000001756 44 1 -0.000001366 0.000000470 0.000006223 45 1 0.000000381 -0.000001649 -0.000001335 46 1 -0.000000135 0.000002892 -0.000000586 47 1 0.000000064 0.000000330 -0.000000776 48 1 -0.000000353 0.000004904 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000439 RMS 0.000000083 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.64D-11 DEPred=-3.60D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.64527639D-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: 0.46567 0.53433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 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-0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 -0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00000 -0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00001 -0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D106 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13460 0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.909122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564376 2.599743 2 9 0 -3.557550 -0.955313 1.729925 3 9 0 -6.923244 -0.957191 -1.512704 4 8 0 -0.782805 0.323104 -1.210243 5 7 0 -2.190554 1.985936 0.815606 6 7 0 1.565211 -1.041312 0.233664 7 7 0 -1.982727 2.729269 -0.292239 8 7 0 -3.806394 3.454604 0.811087 9 7 0 8.667104 0.760880 -1.745551 10 6 0 -1.503992 -0.181536 -0.113309 11 6 0 -0.863007 -1.542943 0.272740 12 6 0 -1.380973 0.814009 1.059729 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470670 -0.935655 15 6 0 0.493458 -1.360921 0.887018 16 6 0 -3.929609 -0.773160 0.442977 17 6 0 -3.407211 -0.213259 -1.795954 18 6 0 2.658376 -0.932553 1.061915 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733948 -0.399372 -2.159469 21 6 0 -3.286357 2.421588 1.449620 22 6 0 2.399050 -1.179721 2.382771 23 6 0 -5.637135 -0.774503 -1.182899 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976784 3.597030 -0.247057 26 6 0 5.120954 -0.528525 1.253778 27 6 0 4.037088 -0.265669 -0.881602 28 6 0 6.333032 -0.185151 0.687671 29 6 0 5.244467 0.078326 -1.459409 30 6 0 6.401147 0.120764 -0.675782 31 6 0 7.651176 0.474070 -1.265735 32 1 0 -1.516319 -1.984650 1.025791 33 1 0 -0.338653 1.115814 1.145265 34 1 0 -1.705263 0.377013 1.998951 35 1 0 -0.101528 -2.047638 -1.677065 36 1 0 -1.756193 -2.607059 -1.386140 37 1 0 -0.393821 -3.444337 -0.632724 38 1 0 -1.026854 1.259211 -1.300684 39 1 0 -2.679467 0.074668 -2.539641 40 1 0 -5.971752 -1.258841 0.891604 41 1 0 -5.066912 -0.258236 -3.176689 42 1 0 -3.653782 1.967929 2.354810 43 1 0 3.073763 -1.158460 3.221040 44 1 0 -3.098799 4.356370 -1.001096 45 1 0 5.085981 -0.768461 2.306850 46 1 0 3.137378 -0.300079 -1.477294 47 1 0 7.227809 -0.154514 1.292080 48 1 0 5.298368 0.314773 -2.512195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941210 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075659 4.858874 7 N 5.852259 4.488358 6.283966 2.841157 1.350206 8 N 7.008600 4.511492 5.880366 4.799391 2.183562 9 N 9.328481 12.824446 15.686457 9.475178 11.222701 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664836 19 C 6.520934 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785893 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066798 5.110369 6.666151 25 C 6.972016 4.996956 6.157705 4.057075 2.083995 26 C 4.692372 8.702028 12.365269 6.453762 7.744202 27 C 4.963143 8.060658 11.000244 4.866830 6.836210 28 C 6.063410 9.975122 13.459813 7.382110 8.796676 29 C 6.277319 9.418905 12.211811 6.037385 8.005886 30 C 6.748412 10.301505 13.394096 7.206647 8.917423 31 C 8.171194 11.689852 14.646611 8.435515 10.172382 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236820 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974419 6.910275 2.510474 5.181424 36 H 4.820698 3.960179 5.425542 3.092616 5.111943 37 H 3.909473 4.667605 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648165 2.990833 5.848365 4.863904 2.123796 43 H 2.442501 6.799927 11.062956 6.058417 6.586833 44 H 7.925241 5.990234 6.566739 4.655621 3.121582 45 H 4.421344 8.664778 12.603416 6.928500 7.922024 46 H 4.892426 7.452359 10.082122 3.978381 6.234591 47 H 6.760321 10.823907 14.448647 8.405931 9.670270 48 H 7.097917 9.901313 12.328207 6.218989 8.363672 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927286 13.014634 0.000000 10 C 3.206184 2.955332 4.401940 10.344252 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432462 1.543457 13 C 4.636148 3.281026 4.147213 11.760415 1.526419 14 C 2.980718 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505340 4.074052 4.245548 12.877116 2.557947 17 C 5.434151 3.598442 4.517658 12.113652 2.540579 18 C 1.375804 6.064859 7.816860 6.845028 4.389816 19 C 6.826868 4.960200 4.705575 14.159954 3.846170 20 C 6.768942 4.565541 4.953554 13.457552 3.829731 21 C 6.083415 2.197314 1.321092 12.484082 3.520770 22 C 2.309352 6.452585 7.902828 7.752256 4.739254 23 C 7.345177 5.140466 5.021249 14.397404 4.310279 24 C 2.448508 6.838686 8.751099 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077639 4.057655 26 C 3.734553 7.966535 9.785644 4.820137 6.773421 27 C 2.820570 6.749458 8.844537 4.820504 5.594722 28 C 4.865311 8.865998 10.773626 3.501919 7.877851 29 C 4.202024 7.786021 9.923331 3.501742 6.886307 30 C 5.056064 8.788672 10.840625 2.586256 7.930888 31 C 6.448530 9.942117 12.019678 1.159566 9.250676 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018097 2.715259 4.196050 9.465013 2.150614 34 H 3.977925 3.295398 3.911182 11.034249 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452002 6.765714 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790176 2.022801 4.123732 9.716948 1.926986 39 H 5.191717 3.547277 4.890942 11.395005 2.708223 40 H 7.568752 5.763577 5.187661 15.010994 4.704393 41 H 7.498585 5.172759 5.592535 13.845937 4.699424 42 H 6.386915 3.221634 2.148621 13.041249 3.915789 43 H 3.348711 7.281872 8.626980 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325512 4.891234 45 H 4.094920 8.303976 9.957204 5.620078 7.044813 46 H 2.438957 6.066035 8.218899 5.636973 4.839094 47 H 5.828522 9.780606 11.619411 3.483780 8.844218 48 H 4.828578 7.985759 10.188201 3.483552 7.230013 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641920 8.275843 6.581950 4.716049 27 C 5.193733 5.855754 7.017966 5.293057 4.109125 28 C 7.334763 7.787337 9.377851 7.640418 5.960101 29 C 6.552106 7.126271 8.283907 6.557425 5.490833 30 C 7.512359 8.003372 9.385780 7.633685 6.287966 31 C 8.884061 9.332901 10.683617 8.931555 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334657 6.773552 8.533610 6.910625 4.843367 46 H 4.539869 5.300299 6.186468 4.506410 3.702117 47 H 8.272127 8.666207 10.353241 8.623487 6.853538 48 H 7.012097 7.590881 8.540866 6.864696 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836697 4.138300 4.804046 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083571 25 C 4.525768 4.135534 7.347486 5.119591 4.766148 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091991 7.500425 2.474437 9.379332 8.864643 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407858 8.663130 3.750576 10.676646 10.014342 30 C 10.429537 9.877765 4.258803 11.740456 11.245541 31 C 11.772419 11.092406 5.685472 13.067288 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557750 3.782410 4.045058 5.572971 4.940527 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695446 7.065954 4.017540 5.210526 43 H 7.544091 8.250252 2.210294 8.889738 9.512436 44 H 5.393299 4.648486 8.085406 5.858486 5.160680 45 H 9.206243 9.448574 2.733141 10.574161 10.794222 46 H 7.338498 6.552918 2.660272 8.577202 7.901456 47 H 11.206769 11.074432 4.640910 12.568376 12.452180 48 H 9.750498 8.750939 4.615154 10.960857 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896512 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202265 8.122713 0.000000 26 C 8.912037 3.017854 11.033330 1.399103 9.211193 27 C 8.141793 3.764942 9.692279 1.398723 8.032278 28 C 9.995414 4.397584 12.129768 2.417553 10.092140 29 C 9.312803 4.943827 10.918473 2.418304 9.024414 30 C 10.181299 5.202190 12.082173 2.792497 10.010685 31 C 11.436590 6.605410 13.347097 4.219186 11.124033 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662182 3.880042 34 H 2.642331 4.406373 5.187464 5.937632 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494174 36 H 5.972455 5.788612 4.296659 6.344203 6.424801 37 H 6.863818 4.692742 5.909573 5.329489 7.510079 38 H 3.744415 5.590443 5.040293 5.599660 3.221452 39 H 4.668035 7.182964 3.362981 7.318978 4.213238 40 H 4.590020 8.502950 2.156412 9.959695 5.817719 41 H 5.635119 9.354000 2.137026 9.740813 5.273941 42 H 1.077115 6.822409 4.895917 8.238593 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441060 44 H 3.128030 8.504423 5.727308 8.732719 1.077061 45 H 9.000406 2.719282 11.276684 2.156618 9.517780 46 H 7.565624 4.027282 8.792260 2.139469 7.354177 47 H 10.826302 5.055449 13.115513 3.397027 10.980744 48 H 9.686700 5.882198 11.069723 3.398080 9.185979 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702889 5.016353 6.812730 6.247555 7.052038 34 H 6.926219 6.456409 8.163925 7.768412 8.540125 35 H 6.178338 4.575622 7.103830 5.757322 6.927432 36 H 7.654059 6.268873 8.694935 7.498393 8.630632 37 H 6.517176 5.458830 7.590540 6.699467 7.673551 38 H 6.893245 5.305130 7.759360 6.383507 7.540674 39 H 8.694851 6.926545 9.576440 7.997227 9.270040 40 H 11.122619 10.213105 12.353223 11.537714 12.547853 41 H 11.112817 9.388839 12.037332 10.458818 11.743703 42 H 9.189154 8.637870 10.351404 9.863960 10.662931 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824001 8.502847 10.603622 9.387322 10.406496 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370312 3.318742 0.000000 34 H 9.910123 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713545 4.021779 2.544966 3.482256 3.454438 39 H 10.416551 4.278553 4.487976 4.651807 3.448766 40 H 13.901124 4.516159 6.118425 4.701613 6.455989 41 H 12.881684 5.766113 6.551620 6.204150 5.486882 42 H 11.964198 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596276 5.166262 5.904620 44 H 11.432596 6.842592 4.767229 5.174700 7.102949 45 H 4.570281 6.834515 5.858876 6.894048 6.664692 46 H 4.584586 5.546180 4.578795 5.999492 3.685700 47 H 2.667729 8.937565 7.673763 8.976745 8.131354 48 H 2.667348 8.015276 6.767178 8.330976 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609111 2.381026 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206937 6.988944 4.556936 5.337544 4.233910 43 H 6.830301 5.665763 6.565530 8.234422 9.341182 44 H 7.102126 8.264602 3.738329 4.569019 6.585345 45 H 7.989616 6.769759 7.381904 9.192471 11.158712 46 H 5.410869 4.803023 4.450102 5.924922 9.460822 47 H 9.690208 8.521564 8.767013 10.624911 13.251729 48 H 7.718285 7.075615 6.509083 7.981494 11.877614 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468205 4.156292 9.291949 0.000000 45 H 11.550358 9.158253 2.244296 10.207694 0.000000 46 H 8.378549 8.120883 4.776526 7.797384 4.282076 47 H 13.082080 11.137467 4.688805 11.499807 2.448288 48 H 10.402352 10.322871 6.323707 9.440887 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006363626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608202159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3317 2914. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003284 -0.000002018 2 9 0.000000381 -0.000003325 -0.000000900 3 9 0.000000097 0.000000009 -0.000000533 4 8 -0.000000225 0.000001364 0.000000630 5 7 -0.000000603 -0.000001679 0.000003034 6 7 0.000000258 0.000000117 -0.000001409 7 7 -0.000000888 -0.000000226 0.000003822 8 7 -0.000001059 -0.000002363 0.000005075 9 7 -0.000000404 0.000004815 0.000000372 10 6 0.000000016 -0.000000293 0.000000023 11 6 0.000000447 -0.000000630 -0.000001861 12 6 -0.000000150 -0.000001854 0.000001353 13 6 0.000000010 -0.000000220 -0.000000112 14 6 0.000000610 0.000001027 -0.000003095 15 6 0.000000482 -0.000001010 -0.000001722 16 6 0.000000275 -0.000001737 -0.000000466 17 6 -0.000000105 0.000001409 0.000000156 18 6 0.000000312 -0.000000673 -0.000001392 19 6 0.000000298 -0.000001704 -0.000000662 20 6 -0.000000095 0.000001513 -0.000000010 21 6 -0.000000574 -0.000002837 0.000003724 22 6 0.000000499 -0.000002470 -0.000001598 23 6 0.000000062 -0.000000062 -0.000000401 24 6 0.000000219 0.000000508 -0.000001007 25 6 -0.000000917 -0.000000414 0.000005228 26 6 0.000000205 -0.000000204 -0.000000995 27 6 -0.000000001 0.000002335 -0.000000604 28 6 0.000000093 0.000000916 -0.000000682 29 6 -0.000000162 0.000003442 -0.000000214 30 6 -0.000000138 0.000002757 -0.000000357 31 6 -0.000000311 0.000003878 0.000000108 32 1 0.000000634 -0.000001809 -0.000002373 33 1 -0.000000247 -0.000001623 0.000001646 34 1 0.000000044 -0.000003157 0.000000775 35 1 0.000000404 0.000002192 -0.000002577 36 1 0.000000605 0.000001334 -0.000003181 37 1 0.000000908 0.000000727 -0.000004422 38 1 -0.000000512 0.000001441 0.000001904 39 1 -0.000000274 0.000002606 0.000000465 40 1 0.000000409 -0.000002920 -0.000001013 41 1 -0.000000241 0.000002764 0.000000235 42 1 -0.000000367 -0.000004179 0.000003037 43 1 0.000000601 -0.000003407 -0.000001678 44 1 -0.000001384 0.000000444 0.000006194 45 1 0.000000401 -0.000001603 -0.000001350 46 1 -0.000000072 0.000002860 -0.000000542 47 1 0.000000149 0.000000364 -0.000000705 48 1 -0.000000343 0.000004858 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 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 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -4.59D-11 DEPred=-3.91D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.70594517D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13794 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06434 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0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.986423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599739 2 9 0 -3.557549 -0.955321 1.729923 3 9 0 -6.923245 -0.957190 -1.512704 4 8 0 -0.782807 0.323111 -1.210242 5 7 0 -2.190558 1.985935 0.815614 6 7 0 1.565213 -1.041311 0.233659 7 7 0 -1.982732 2.729272 -0.292229 8 7 0 -3.806402 3.454598 0.811097 9 7 0 8.667112 0.760865 -1.745549 10 6 0 -1.503993 -0.181533 -0.113309 11 6 0 -0.863006 -1.542940 0.272735 12 6 0 -1.380974 0.814008 1.059732 13 6 0 -2.968604 -0.394063 -0.487074 14 6 0 -0.774511 -2.470663 -0.935664 15 6 0 0.493459 -1.360919 0.887013 16 6 0 -3.929609 -0.773163 0.442976 17 6 0 -3.407213 -0.213251 -1.795953 18 6 0 2.658376 -0.932551 1.061912 19 6 0 -5.260544 -0.969108 0.133822 20 6 0 -4.733950 -0.399365 -2.159468 21 6 0 -3.286363 2.421581 1.449627 22 6 0 2.399049 -1.179717 2.382768 23 6 0 -5.637136 -0.774501 -1.182900 24 6 0 3.955791 -0.572924 0.480531 25 6 0 -2.976791 3.597031 -0.247045 26 6 0 5.120950 -0.528498 1.253783 27 6 0 4.037098 -0.265700 -0.881610 28 6 0 6.333030 -0.185127 0.687678 29 6 0 5.244479 0.078291 -1.459417 30 6 0 6.401152 0.120756 -0.675782 31 6 0 7.651182 0.474059 -1.265734 32 1 0 -1.516317 -1.984652 1.025785 33 1 0 -0.338656 1.115815 1.145268 34 1 0 -1.705263 0.377008 1.998953 35 1 0 -0.101526 -2.047628 -1.677073 36 1 0 -1.756191 -2.607051 -1.386150 37 1 0 -0.393818 -3.444331 -0.632736 38 1 0 -1.026857 1.259219 -1.300680 39 1 0 -2.679470 0.074680 -2.539640 40 1 0 -5.971750 -1.258849 0.891602 41 1 0 -5.066915 -0.258225 -3.176687 42 1 0 -3.653787 1.967918 2.354815 43 1 0 3.073761 -1.158456 3.221037 44 1 0 -3.098807 4.356374 -1.001081 45 1 0 5.085971 -0.768407 2.306861 46 1 0 3.137393 -0.300130 -1.477309 47 1 0 7.227801 -0.154468 1.292093 48 1 0 5.298385 0.314714 -2.512208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941204 3.369809 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666647 3.075662 4.858878 7 N 5.852254 4.488360 6.283966 2.841158 1.350206 8 N 7.008595 4.511491 5.880360 4.799390 2.183562 9 N 9.328481 12.824450 15.686464 9.475186 11.222716 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543372 2.883948 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411435 2.822542 14 C 3.954066 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157603 7.805711 2.977128 4.290743 16 C 5.210170 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251758 9.921528 4.310582 5.664837 19 C 6.520931 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583624 21 C 5.785888 3.399349 5.780866 4.212633 1.338862 22 C 1.710311 5.996467 10.105909 5.029158 5.791529 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066800 5.110372 6.666156 25 C 6.972011 4.996958 6.157704 4.057075 2.083995 26 C 4.692371 8.702024 12.365268 6.453759 7.744191 27 C 4.963144 8.060666 11.000252 4.866845 6.836236 28 C 6.063410 9.975120 13.459813 7.382110 8.796671 29 C 6.277320 9.418913 12.211820 6.037400 8.005912 30 C 6.748413 10.301508 13.394101 7.206654 8.917434 31 C 8.171194 11.689856 14.646617 8.435523 10.172395 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236815 3.872040 7.397228 2.524694 2.072516 34 H 3.184685 2.297486 6.429553 3.339575 2.055346 35 H 4.386822 4.974419 6.910276 2.510474 5.181425 36 H 4.820699 3.960178 5.425542 3.092615 5.111942 37 H 3.909477 4.667603 7.042274 3.831246 5.900320 38 H 5.131430 4.526935 6.302763 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938961 2.573574 2.603272 5.817686 4.983153 41 H 8.298897 5.180632 2.589083 4.749572 5.408156 42 H 5.648159 2.990832 5.848360 4.863903 2.123796 43 H 2.442501 6.799923 11.062954 6.058416 6.586829 44 H 7.925236 5.990236 6.566738 4.655621 3.121582 45 H 4.421342 8.664769 12.603411 6.928491 7.922000 46 H 4.892427 7.452372 10.082133 3.978407 6.234632 47 H 6.760320 10.823901 14.448645 8.405927 9.670255 48 H 7.097918 9.901324 12.328219 6.219010 8.363710 6 7 8 9 10 6 N 0.000000 7 N 5.204015 0.000000 8 N 7.028576 2.251488 0.000000 9 N 7.589604 10.927303 13.014653 0.000000 10 C 3.206186 2.955333 4.401939 10.344259 0.000000 11 C 2.479799 4.452502 5.824844 10.010202 1.553488 12 C 3.578355 2.420361 3.594055 10.432472 1.543457 13 C 4.636149 3.281026 4.147209 11.760422 1.526419 14 C 2.980716 5.377093 6.881297 10.012139 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074053 4.245545 12.877122 2.557947 17 C 5.434154 3.598441 4.517652 12.113661 2.540580 18 C 1.375804 6.064860 7.816863 6.845028 4.389816 19 C 6.826868 4.960201 4.705572 14.159959 3.846170 20 C 6.768944 4.565540 4.953547 13.457560 3.829731 21 C 6.083419 2.197314 1.321092 12.484098 3.520769 22 C 2.309352 6.452581 7.902825 7.752256 4.739252 23 C 7.345179 5.140466 5.021244 14.397411 4.310279 24 C 2.448509 6.838692 8.751105 5.378753 5.505912 25 C 6.509615 1.320303 1.352112 12.077658 4.057655 26 C 3.734554 7.966524 9.785634 4.820137 6.773418 27 C 2.820570 6.749487 8.844567 4.820504 5.594735 28 C 4.865312 8.865993 10.773621 3.501919 7.877850 29 C 4.202025 7.786052 9.923362 3.501742 6.886318 30 C 5.056065 8.788684 10.840639 2.586256 7.930893 31 C 6.448531 9.942133 12.019696 1.159566 9.250682 32 H 3.318611 4.916888 5.905592 10.905062 2.132821 33 H 3.018102 2.715259 4.196051 9.465023 2.150614 34 H 3.977927 3.295398 3.911182 11.034256 2.194112 35 H 2.727927 5.317471 7.084602 9.207678 2.809729 36 H 4.013358 5.452002 6.765711 10.959802 2.750793 37 H 3.219154 6.383884 7.831067 10.050994 3.485419 38 H 3.790179 2.022802 4.123732 9.716959 1.926986 39 H 5.191720 3.547275 4.890937 11.395014 2.708223 40 H 7.568753 5.763578 5.187658 15.010999 4.704393 41 H 7.498587 5.172758 5.592528 13.845946 4.699424 42 H 6.386918 3.221634 2.148621 13.041263 3.915788 43 H 3.348711 7.281867 8.626977 7.722458 5.747006 44 H 7.239659 2.096558 2.144267 12.325533 4.891234 45 H 4.094921 8.303950 9.957177 5.620078 7.044804 46 H 2.438957 6.066084 8.218946 5.636973 4.839114 47 H 5.828523 9.780591 11.619396 3.483780 8.844214 48 H 4.828578 7.985804 10.188247 3.483552 7.230029 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538437 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400776 5.861078 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712493 4.803953 2.431744 4.633048 6.126291 21 C 4.793242 2.523255 3.432147 5.994419 5.376885 22 C 3.901945 4.473694 6.137177 4.769698 2.429278 23 C 5.049920 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544377 6.993961 5.289875 3.574060 25 C 5.581896 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641912 8.275841 6.581956 4.716049 27 C 5.193734 5.855773 7.017976 5.293048 4.109125 28 C 7.334764 7.787333 9.377851 7.640422 5.960102 29 C 6.552107 7.126291 8.283918 6.557417 5.490833 30 C 7.512360 8.003380 9.385786 7.633684 6.287967 31 C 8.884063 9.332910 10.683624 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893252 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718291 3.897200 2.125170 3.560951 4.885731 40 H 5.153928 5.039864 3.415770 5.640805 6.466016 41 H 5.587652 5.716912 3.413998 5.323702 6.974765 42 H 4.944659 2.859096 3.758293 6.230448 5.516815 43 H 4.933401 5.329777 7.130537 5.814572 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011185 45 H 6.334658 6.773533 8.533603 6.910636 4.843367 46 H 4.539870 5.300332 6.186484 4.506393 3.702118 47 H 8.272128 8.666196 10.353237 8.623495 6.853538 48 H 7.012098 7.590909 8.540881 6.864684 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410792 4.182193 6.836699 4.138298 4.804042 22 C 6.631742 7.218618 1.368577 7.985705 8.492381 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715281 1.466499 9.231359 9.083574 25 C 4.525769 4.135532 7.347488 5.119591 4.766146 26 C 9.090098 9.062551 2.502867 10.451022 10.430053 27 C 8.092000 7.500436 2.474438 9.379340 8.864652 28 C 10.282384 10.051942 3.768524 11.633242 11.429356 29 C 9.407867 8.663142 3.750577 10.676654 10.014353 30 C 10.429541 9.877771 4.258803 11.740460 11.245548 31 C 11.772424 11.092413 5.685473 13.067293 12.448017 32 H 2.762490 3.830868 4.305378 3.980724 4.797096 33 H 4.117815 4.453453 3.631109 5.440120 5.704004 34 H 2.948165 4.200756 4.651273 4.234473 5.202708 35 H 4.557750 3.782411 4.045058 5.572971 4.940529 36 H 3.381211 2.936680 5.318398 4.156159 3.786681 37 H 4.560056 4.568753 4.300786 5.513561 5.517198 38 H 3.949289 2.842457 4.895573 4.994732 4.151019 39 H 3.343304 1.079622 6.517537 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353317 4.695442 7.065956 4.017536 5.210521 43 H 7.544089 8.250250 2.210294 8.889735 9.512435 44 H 5.393299 4.648484 8.085408 5.858487 5.160678 45 H 9.206235 9.448569 2.733141 10.574155 10.794218 46 H 7.338512 6.552934 2.660273 8.577215 7.901470 47 H 11.206765 11.074431 4.640910 12.568373 12.452178 48 H 9.750511 8.750955 4.615154 10.960869 10.063900 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761436 8.801049 0.000000 24 C 7.896518 2.531826 9.738166 0.000000 25 C 2.087154 7.657211 5.202264 8.122720 0.000000 26 C 8.912027 3.017853 11.033329 1.399103 9.211182 27 C 8.141819 3.764943 9.692288 1.398723 8.032309 28 C 9.995409 4.397584 12.129768 2.417553 10.092134 29 C 9.312830 4.943828 10.918482 2.418304 9.024447 30 C 10.181311 5.202190 12.082178 2.792498 10.010699 31 C 11.436605 6.605410 13.347103 4.219186 11.124050 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238308 3.780992 6.088313 4.662187 3.880042 34 H 2.642331 4.406369 5.187464 5.937635 4.126722 35 H 6.316112 4.846489 5.701581 4.826160 6.494174 36 H 5.972453 5.788613 4.296660 6.344202 6.424800 37 H 6.863817 4.692745 5.909573 5.329488 7.510079 38 H 3.744415 5.590441 5.040294 5.599664 3.221452 39 H 4.668031 7.182963 3.362981 7.318982 4.213235 40 H 4.590018 8.502948 2.156412 9.959696 5.817720 41 H 5.635114 9.354000 2.137026 9.740816 5.273938 42 H 1.077114 6.822406 4.895912 8.238598 3.143566 43 H 7.510375 1.076282 9.768409 2.937890 8.441056 44 H 3.128030 8.504420 5.727307 8.732726 1.077061 45 H 9.000380 2.719280 11.276679 2.156618 9.517752 46 H 7.565666 4.027284 8.792272 2.139469 7.354227 47 H 10.826287 5.055448 13.115511 3.397027 10.980728 48 H 9.686740 5.882199 11.069737 3.398080 9.186028 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702879 5.016377 6.812725 6.247578 7.052047 34 H 6.926211 6.456425 8.163920 7.768427 8.540131 35 H 6.178343 4.575613 7.103835 5.757315 6.927430 36 H 7.654064 6.268865 8.694939 7.498386 8.630631 37 H 6.517186 5.458814 7.590546 6.699452 7.673547 38 H 6.893238 5.305151 7.759358 6.383528 7.540683 39 H 8.694850 6.926557 9.576441 7.997240 9.270047 40 H 11.122616 10.213112 12.353221 11.537722 12.547857 41 H 11.112817 9.388849 12.037334 10.458829 11.743710 42 H 9.189144 8.637894 10.351399 9.863985 10.662942 43 H 2.908250 4.307754 4.241239 5.305488 5.281393 44 H 9.823990 8.502880 10.603616 9.387357 10.406512 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370322 3.318743 0.000000 34 H 9.910130 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970870 2.478177 4.894821 4.821650 1.768291 38 H 8.713556 4.021779 2.544965 3.482256 3.454438 39 H 10.416560 4.278554 4.487975 4.651807 3.448769 40 H 13.901128 4.516158 6.118425 4.701613 6.455989 41 H 12.881692 5.766114 6.551620 6.204150 5.486884 42 H 11.964210 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596272 5.166257 5.904622 44 H 11.432615 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858853 6.894029 6.664702 46 H 4.584586 5.546179 4.578834 5.999519 3.685682 47 H 2.667729 8.937567 7.673750 8.976734 8.131361 48 H 2.667348 8.015275 6.767210 8.330999 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609113 2.381026 0.000000 40 H 4.977624 6.181688 5.966468 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206934 6.988942 4.556936 5.337540 4.233907 43 H 6.830303 5.665766 6.565527 8.234421 9.341179 44 H 7.102125 8.264602 3.738329 4.569016 6.585346 45 H 7.989625 6.769778 7.381888 9.192466 11.158705 46 H 5.410855 4.802994 4.450140 5.924941 9.460833 47 H 9.690214 8.521576 8.767004 10.624910 13.251725 48 H 7.718274 7.075593 6.509115 7.981512 11.877625 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392878 7.468900 0.000000 44 H 5.468202 4.156292 9.291944 0.000000 45 H 11.550354 9.158228 2.244292 10.207666 0.000000 46 H 8.378563 8.120920 4.776529 7.797436 4.282076 47 H 13.082080 11.137454 4.688802 11.499790 2.448287 48 H 10.402367 10.322906 6.323708 9.440940 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900779 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004675534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606514045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3552. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1270 577. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000653 -0.000003137 -0.000002032 2 9 0.000000431 -0.000003359 -0.000000698 3 9 0.000000122 0.000000013 -0.000000527 4 8 -0.000000234 0.000001422 0.000000629 5 7 -0.000000491 -0.000001809 0.000002908 6 7 0.000000307 0.000000187 -0.000001409 7 7 -0.000000804 -0.000000174 0.000004143 8 7 -0.000000795 -0.000001912 0.000005103 9 7 -0.000000382 0.000004831 0.000000368 10 6 -0.000000004 -0.000000284 0.000000063 11 6 0.000000458 -0.000000629 -0.000001855 12 6 -0.000000163 -0.000001757 0.000001343 13 6 0.000000088 -0.000000208 -0.000000157 14 6 0.000000585 0.000001022 -0.000003073 15 6 0.000000388 -0.000001148 -0.000001721 16 6 0.000000203 -0.000001699 -0.000000700 17 6 -0.000000157 0.000001391 0.000000157 18 6 0.000000379 -0.000000608 -0.000001246 19 6 0.000000170 -0.000001702 -0.000000765 20 6 -0.000000112 0.000001490 0.000000067 21 6 -0.000000559 -0.000002988 0.000003517 22 6 0.000000549 -0.000002573 -0.000001711 23 6 0.000000166 -0.000000052 -0.000000350 24 6 0.000000136 0.000000490 -0.000000966 25 6 -0.000001326 -0.000000670 0.000005076 26 6 0.000000321 -0.000000186 -0.000001077 27 6 -0.000000078 0.000002331 -0.000000553 28 6 0.000000078 0.000000905 -0.000000752 29 6 -0.000000125 0.000003474 -0.000000232 30 6 -0.000000062 0.000002729 -0.000000157 31 6 -0.000000351 0.000003866 0.000000095 32 1 0.000000635 -0.000001814 -0.000002370 33 1 -0.000000250 -0.000001643 0.000001651 34 1 0.000000041 -0.000003163 0.000000792 35 1 0.000000419 0.000002204 -0.000002598 36 1 0.000000595 0.000001329 -0.000003193 37 1 0.000000915 0.000000712 -0.000004423 38 1 -0.000000498 0.000001415 0.000001882 39 1 -0.000000278 0.000002600 0.000000475 40 1 0.000000431 -0.000002912 -0.000001011 41 1 -0.000000233 0.000002760 0.000000247 42 1 -0.000000421 -0.000004228 0.000003119 43 1 0.000000584 -0.000003425 -0.000001709 44 1 -0.000001369 0.000000430 0.000006229 45 1 0.000000389 -0.000001631 -0.000001334 46 1 -0.000000094 0.000002880 -0.000000560 47 1 0.000000090 0.000000343 -0.000000746 48 1 -0.000000352 0.000004889 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 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.91D-11 DEPred=-2.99D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.72245973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.230919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599747 2 9 0 -3.557551 -0.955303 1.729928 3 9 0 -6.923244 -0.957193 -1.512703 4 8 0 -0.782804 0.323096 -1.210245 5 7 0 -2.190550 1.985937 0.815598 6 7 0 1.565209 -1.041312 0.233668 7 7 0 -1.982724 2.729265 -0.292251 8 7 0 -3.806383 3.454612 0.811078 9 7 0 8.667096 0.760897 -1.745552 10 6 0 -1.503991 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272745 12 6 0 -1.380970 0.814010 1.059725 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470677 -0.935646 15 6 0 0.493457 -1.360923 0.887022 16 6 0 -3.929610 -0.773156 0.442978 17 6 0 -3.407209 -0.213268 -1.795955 18 6 0 2.658375 -0.932556 1.061918 19 6 0 -5.260545 -0.969100 0.133825 20 6 0 -4.733946 -0.399381 -2.159470 21 6 0 -3.286350 2.421596 1.449613 22 6 0 2.399051 -1.179726 2.382774 23 6 0 -5.637134 -0.774505 -1.182899 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976778 3.597029 -0.247070 26 6 0 5.120958 -0.528555 1.253772 27 6 0 4.037078 -0.265636 -0.881593 28 6 0 6.333035 -0.185176 0.687665 29 6 0 5.244456 0.078364 -1.459401 30 6 0 6.401141 0.120772 -0.675781 31 6 0 7.651168 0.474083 -1.265735 32 1 0 -1.516321 -1.984649 1.025798 33 1 0 -0.338651 1.115814 1.145260 34 1 0 -1.705261 0.377018 1.998949 35 1 0 -0.101530 -2.047648 -1.677058 36 1 0 -1.756195 -2.607067 -1.386131 37 1 0 -0.393823 -3.444344 -0.632711 38 1 0 -1.026852 1.259203 -1.300691 39 1 0 -2.679464 0.074653 -2.539644 40 1 0 -5.971753 -1.258831 0.891607 41 1 0 -5.066909 -0.258251 -3.176691 42 1 0 -3.653774 1.967942 2.354805 43 1 0 3.073764 -1.158466 3.221042 44 1 0 -3.098792 4.356367 -1.001112 45 1 0 5.085991 -0.768518 2.306838 46 1 0 3.137363 -0.300024 -1.477278 47 1 0 7.227817 -0.154563 1.292068 48 1 0 5.298350 0.314837 -2.512181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941215 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075656 4.858869 7 N 5.852265 4.488355 6.283964 2.841157 1.350206 8 N 7.008605 4.511491 5.880374 4.799394 2.183562 9 N 9.328481 12.824441 15.686450 9.475169 11.222686 10 C 3.786649 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358497 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921527 4.310580 5.664834 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101264 2.349997 4.127290 4.583627 21 C 5.785898 3.399349 5.780876 4.212635 1.338861 22 C 1.710311 5.996473 10.105911 5.029161 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066795 5.110365 6.666145 25 C 6.972022 4.996954 6.157707 4.057076 2.083995 26 C 4.692373 8.702032 12.365270 6.453766 7.744212 27 C 4.963142 8.060649 11.000236 4.866814 6.836182 28 C 6.063411 9.975125 13.459813 7.382111 8.796682 29 C 6.277318 9.418896 12.211802 6.037369 8.005858 30 C 6.748412 10.301501 13.394091 7.206639 8.917411 31 C 8.171194 11.689848 14.646605 8.435506 10.172368 32 H 2.788438 2.392065 6.060897 3.296001 4.032905 33 H 3.236826 3.872039 7.397228 2.524694 2.072516 34 H 3.184696 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910273 2.510473 5.181424 36 H 4.820696 3.960181 5.425541 3.092618 5.111943 37 H 3.909468 4.667608 7.042275 3.831247 5.900320 38 H 5.131439 4.526933 6.302760 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648169 2.990834 5.848373 4.863906 2.123795 43 H 2.442501 6.799930 11.062957 6.058420 6.586838 44 H 7.925247 5.990232 6.566740 4.655622 3.121582 45 H 4.421345 8.664788 12.603421 6.928510 7.922050 46 H 4.892424 7.452345 10.082109 3.978353 6.234545 47 H 6.760322 10.823912 14.448649 8.405936 9.670284 48 H 7.097916 9.901300 12.328194 6.218966 8.363631 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927269 13.014613 0.000000 10 C 3.206181 2.955331 4.401943 10.344245 0.000000 11 C 2.479799 4.452501 5.824847 10.010199 1.553488 12 C 3.578347 2.420361 3.594056 10.432451 1.543457 13 C 4.636145 3.281024 4.147218 11.760407 1.526419 14 C 2.980720 5.377092 6.881303 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074049 4.245551 12.877110 2.557947 17 C 5.434149 3.598442 4.517666 12.113644 2.540579 18 C 1.375804 6.064858 7.816857 6.845027 4.389815 19 C 6.826866 4.960197 4.705580 14.159948 3.846170 20 C 6.768940 4.565540 4.953564 13.457544 3.829731 21 C 6.083410 2.197314 1.321092 12.484064 3.520772 22 C 2.309352 6.452590 7.902831 7.752256 4.739256 23 C 7.345176 5.140464 5.021257 14.397397 4.310279 24 C 2.448508 6.838681 8.751091 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077619 4.057656 26 C 3.734552 7.966547 9.785654 4.820137 6.773425 27 C 2.820569 6.749427 8.844505 4.820504 5.594710 28 C 4.865310 8.866005 10.773630 3.501919 7.877852 29 C 4.202024 7.785990 9.923297 3.501742 6.886294 30 C 5.056063 8.788659 10.840609 2.586256 7.930881 31 C 6.448529 9.942102 12.019659 1.159566 9.250669 32 H 3.318612 4.916886 5.905595 10.905062 2.132820 33 H 3.018091 2.715260 4.196049 9.465000 2.150613 34 H 3.977921 3.295398 3.911182 11.034239 2.194112 35 H 2.727931 5.317470 7.084605 9.207683 2.809728 36 H 4.013361 5.452002 6.765720 10.959806 2.750795 37 H 3.219159 6.383883 7.831072 10.051005 3.485419 38 H 3.790173 2.022801 4.123734 9.716936 1.926986 39 H 5.191713 3.547279 4.890952 11.394996 2.708223 40 H 7.568752 5.763573 5.187664 15.010989 4.704393 41 H 7.498582 5.172760 5.592547 13.845928 4.699424 42 H 6.386910 3.221634 2.148621 13.041231 3.915791 43 H 3.348711 7.281878 8.626984 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325490 4.891235 45 H 4.094918 8.304004 9.957232 5.620078 7.044822 46 H 2.438957 6.065984 8.218849 5.636973 4.839072 47 H 5.828521 9.780623 11.619426 3.483780 8.844223 48 H 4.828578 7.985712 10.188151 3.483552 7.229995 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432154 5.994423 5.376885 22 C 3.901945 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148110 6.641928 8.275846 6.581945 4.716048 27 C 5.193732 5.855732 7.017955 5.293066 4.109124 28 C 7.334762 7.787341 9.377852 7.640414 5.960101 29 C 6.552105 7.126250 8.283896 6.557434 5.490832 30 C 7.512358 8.003363 9.385775 7.633687 6.287965 31 C 8.884060 9.332890 10.683611 8.931557 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758301 6.230453 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011184 45 H 6.334656 6.773572 8.533618 6.910614 4.843366 46 H 4.539868 5.300263 6.186450 4.506428 3.702116 47 H 8.272126 8.666218 10.353244 8.623480 6.853537 48 H 7.012097 7.590850 8.540850 6.864710 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410797 4.182204 6.836694 4.138304 4.804053 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525767 4.135539 7.347485 5.119590 4.766152 26 C 9.090104 9.062554 2.502867 10.451027 10.430055 27 C 8.091982 7.500414 2.474437 9.379324 8.864633 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407848 8.663118 3.750576 10.676637 10.014331 30 C 10.429532 9.877758 4.258802 11.740452 11.245535 31 C 11.772414 11.092398 5.685472 13.067283 12.448002 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948164 4.200757 4.651271 4.234473 5.202709 35 H 4.557749 3.782407 4.045059 5.572970 4.940524 36 H 3.381213 2.936678 5.318398 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949287 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353324 4.695453 7.065951 4.017546 5.210535 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393298 4.648490 8.085404 5.858486 5.160684 45 H 9.206251 9.448580 2.733140 10.574168 10.794227 46 H 7.338484 6.552900 2.660272 8.577189 7.901441 47 H 11.206774 11.074435 4.640910 12.568380 12.452181 48 H 9.750484 8.750922 4.615154 10.960844 10.063870 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761446 8.801051 0.000000 24 C 7.896505 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202267 8.122707 0.000000 26 C 8.912046 3.017855 11.033332 1.399103 9.211205 27 C 8.141764 3.764941 9.692271 1.398723 8.032245 28 C 9.995418 4.397585 12.129768 2.417553 10.092146 29 C 9.312773 4.943827 10.918463 2.418304 9.024380 30 C 10.181285 5.202190 12.082167 2.792497 10.010670 31 C 11.436574 6.605410 13.347090 4.219186 11.124015 32 H 4.767349 4.221305 4.829482 5.677520 5.908321 33 H 3.238306 3.781000 6.088313 4.662176 3.880042 34 H 2.642331 4.406376 5.187465 5.937628 4.126722 35 H 6.316114 4.846487 5.701579 4.826163 6.494174 36 H 5.972459 5.788611 4.296659 6.344204 6.424803 37 H 6.863820 4.692738 5.909573 5.329491 7.510080 38 H 3.744417 5.590448 5.040292 5.599656 3.221452 39 H 4.668042 7.182964 3.362981 7.318974 4.213243 40 H 4.590022 8.502952 2.156413 9.959693 5.817718 41 H 5.635127 9.354001 2.137026 9.740810 5.273946 42 H 1.077115 6.822411 4.895925 8.238586 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441066 44 H 3.128030 8.504428 5.727309 8.732713 1.077061 45 H 9.000431 2.719284 11.276689 2.156618 9.517809 46 H 7.565579 4.027280 8.792246 2.139469 7.354124 47 H 10.826315 5.055450 13.115516 3.397027 10.980762 48 H 9.686657 5.882197 11.069710 3.398080 9.185927 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702899 5.016327 6.812735 6.247530 7.052027 34 H 6.926227 6.456390 8.163929 7.768393 8.540117 35 H 6.178333 4.575632 7.103827 5.757332 6.927434 36 H 7.654054 6.268881 8.694931 7.498401 8.630634 37 H 6.517166 5.458847 7.590533 6.699483 7.673555 38 H 6.893253 5.305108 7.759364 6.383485 7.540665 39 H 8.694852 6.926533 9.576438 7.997214 9.270032 40 H 11.122622 10.213098 12.353224 11.537706 12.547849 41 H 11.112818 9.388829 12.037330 10.458807 11.743696 42 H 9.189162 8.637844 10.351407 9.863932 10.662917 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824014 8.502813 10.603629 9.387285 10.406480 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370300 3.318742 0.000000 34 H 9.910114 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246081 4.686575 0.000000 36 H 9.899822 2.502468 4.719875 4.512884 1.770736 37 H 8.970880 2.478178 4.894820 4.821650 1.768291 38 H 8.713534 4.021779 2.544967 3.482257 3.454438 39 H 10.416542 4.278552 4.487977 4.651808 3.448762 40 H 13.901119 4.516160 6.118425 4.701613 6.455989 41 H 12.881676 5.766112 6.551621 6.204151 5.486878 42 H 11.964182 4.685930 3.630312 2.540547 6.708154 43 H 6.614303 5.154663 4.596281 5.166266 5.904620 44 H 11.432576 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858900 6.894067 6.664682 46 H 4.584586 5.546181 4.578752 5.999462 3.685720 47 H 2.667728 8.937564 7.673776 8.976755 8.131347 48 H 2.667348 8.015277 6.767142 8.330950 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061804 4.609109 2.381026 0.000000 40 H 4.977626 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201674 4.705752 2.493301 4.286134 42 H 6.206941 6.988946 4.556938 5.337551 4.233915 43 H 6.830300 5.665758 6.565535 8.234423 9.341185 44 H 7.102128 8.264603 3.738329 4.569025 6.585343 45 H 7.989605 6.769738 7.381922 9.192476 11.158718 46 H 5.410884 4.803053 4.450063 5.924903 9.460810 47 H 9.690201 8.521551 8.767023 10.624912 13.251733 48 H 7.718298 7.075640 6.509049 7.981476 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392880 7.468906 0.000000 44 H 5.468211 4.156292 9.291955 0.000000 45 H 11.550362 9.158276 2.244301 10.207726 0.000000 46 H 8.378534 8.120842 4.776524 7.797329 4.282076 47 H 13.082081 11.137480 4.688807 11.499826 2.448288 48 H 10.402337 10.322831 6.323705 9.440831 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008133072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609971641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 809. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1606 751. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003482 -0.000001986 2 9 0.000000369 -0.000003309 -0.000000984 3 9 0.000000121 0.000000009 -0.000000519 4 8 -0.000000206 0.000001303 0.000000638 5 7 -0.000000595 -0.000001653 0.000003190 6 7 0.000000261 0.000000028 -0.000001320 7 7 -0.000000848 -0.000000200 0.000003557 8 7 -0.000001135 -0.000002685 0.000004966 9 7 -0.000000302 0.000004843 0.000000316 10 6 0.000000052 -0.000000311 -0.000000057 11 6 0.000000411 -0.000000594 -0.000001799 12 6 -0.000000174 -0.000001930 0.000001301 13 6 -0.000000013 -0.000000214 -0.000000073 14 6 0.000000629 0.000001011 -0.000003112 15 6 0.000000582 -0.000000847 -0.000001773 16 6 0.000000228 -0.000001786 -0.000000352 17 6 -0.000000082 0.000001423 0.000000131 18 6 0.000000210 -0.000000745 -0.000001595 19 6 0.000000419 -0.000001699 -0.000000583 20 6 -0.000000115 0.000001523 -0.000000041 21 6 -0.000000692 -0.000002633 0.000003814 22 6 0.000000492 -0.000002318 -0.000001544 23 6 -0.000000037 -0.000000068 -0.000000460 24 6 0.000000216 0.000000502 -0.000001047 25 6 -0.000000835 -0.000000240 0.000005449 26 6 0.000000209 -0.000000200 -0.000000936 27 6 0.000000089 0.000002359 -0.000000701 28 6 0.000000158 0.000000973 -0.000000820 29 6 -0.000000079 0.000003415 -0.000000090 30 6 -0.000000051 0.000002803 -0.000000536 31 6 -0.000000687 0.000003772 0.000000309 32 1 0.000000640 -0.000001804 -0.000002401 33 1 -0.000000241 -0.000001602 0.000001642 34 1 0.000000040 -0.000003154 0.000000784 35 1 0.000000410 0.000002191 -0.000002574 36 1 0.000000604 0.000001340 -0.000003175 37 1 0.000000900 0.000000739 -0.000004421 38 1 -0.000000530 0.000001454 0.000001933 39 1 -0.000000270 0.000002614 0.000000460 40 1 0.000000394 -0.000002924 -0.000001023 41 1 -0.000000239 0.000002771 0.000000223 42 1 -0.000000317 -0.000004151 0.000003012 43 1 0.000000629 -0.000003383 -0.000001621 44 1 -0.000001365 0.000000411 0.000006194 45 1 0.000000396 -0.000001580 -0.000001324 46 1 -0.000000047 0.000002832 -0.000000516 47 1 0.000000135 0.000000382 -0.000000671 48 1 -0.000000359 0.000004816 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 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 0.000000364 RMS 0.000000072 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 3.18D-11 DEPred=-1.23D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.07274829D-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: 0.31986 0.68014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 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3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.884987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564375 2.599742 2 9 0 -3.557550 -0.955315 1.729924 3 9 0 -6.923244 -0.957191 -1.512704 4 8 0 -0.782806 0.323106 -1.210243 5 7 0 -2.190555 1.985935 0.815609 6 7 0 1.565212 -1.041312 0.233662 7 7 0 -1.982729 2.729270 -0.292235 8 7 0 -3.806395 3.454603 0.811091 9 7 0 8.667106 0.760876 -1.745550 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863007 -1.542942 0.272738 12 6 0 -1.380973 0.814008 1.059730 13 6 0 -2.968604 -0.394065 -0.487073 14 6 0 -0.774513 -2.470668 -0.935658 15 6 0 0.493458 -1.360921 0.887016 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213257 -1.795954 18 6 0 2.658376 -0.932553 1.061914 19 6 0 -5.260544 -0.969105 0.133823 20 6 0 -4.733948 -0.399370 -2.159469 21 6 0 -3.286358 2.421586 1.449623 22 6 0 2.399050 -1.179720 2.382770 23 6 0 -5.637135 -0.774502 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597030 -0.247053 26 6 0 5.120952 -0.528516 1.253780 27 6 0 4.037091 -0.265680 -0.881605 28 6 0 6.333031 -0.185142 0.687673 29 6 0 5.244471 0.078314 -1.459412 30 6 0 6.401148 0.120762 -0.675782 31 6 0 7.651177 0.474067 -1.265734 32 1 0 -1.516318 -1.984651 1.025789 33 1 0 -0.338654 1.115814 1.145266 34 1 0 -1.705263 0.377011 1.998952 35 1 0 -0.101528 -2.047635 -1.677068 36 1 0 -1.756192 -2.607057 -1.386143 37 1 0 -0.393820 -3.444336 -0.632728 38 1 0 -1.026855 1.259214 -1.300683 39 1 0 -2.679467 0.074671 -2.539641 40 1 0 -5.971751 -1.258843 0.891603 41 1 0 -5.066913 -0.258233 -3.176689 42 1 0 -3.653783 1.967926 2.354812 43 1 0 3.073762 -1.158460 3.221039 44 1 0 -3.098801 4.356372 -1.001091 45 1 0 5.085977 -0.768442 2.306853 46 1 0 3.137383 -0.300097 -1.477299 47 1 0 7.227806 -0.154498 1.292085 48 1 0 5.298374 0.314753 -2.512200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941208 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858875 7 N 5.852257 4.488358 6.283966 2.841158 1.350206 8 N 7.008598 4.511492 5.880366 4.799392 2.183562 9 N 9.328481 12.824447 15.686459 9.475180 11.222705 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664836 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996469 10.105910 5.029159 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066798 5.110369 6.666152 25 C 6.972015 4.996956 6.157705 4.057076 2.083995 26 C 4.692372 8.702027 12.365269 6.453761 7.744198 27 C 4.963143 8.060661 11.000246 4.866834 6.836218 28 C 6.063410 9.975121 13.459813 7.382110 8.796674 29 C 6.277319 9.418908 12.211814 6.037390 8.005895 30 C 6.748412 10.301506 13.394098 7.206649 8.917426 31 C 8.171194 11.689853 14.646612 8.435517 10.172386 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910275 2.510474 5.181424 36 H 4.820698 3.960179 5.425541 3.092616 5.111943 37 H 3.909474 4.667605 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938963 2.573574 2.603272 5.817686 4.983152 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648163 2.990833 5.848365 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058417 6.586832 44 H 7.925240 5.990235 6.566739 4.655621 3.121582 45 H 4.421343 8.664775 12.603414 6.928496 7.922016 46 H 4.892426 7.452363 10.082125 3.978389 6.234604 47 H 6.760321 10.823905 14.448646 8.405930 9.670264 48 H 7.097918 9.901316 12.328211 6.218995 8.363684 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927291 13.014639 0.000000 10 C 3.206184 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578352 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281026 4.147213 11.760416 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434152 3.598442 4.517657 12.113654 2.540580 18 C 1.375804 6.064859 7.816861 6.845027 4.389816 19 C 6.826868 4.960199 4.705575 14.159955 3.846170 20 C 6.768943 4.565540 4.953554 13.457554 3.829731 21 C 6.083416 2.197314 1.321092 12.484086 3.520770 22 C 2.309352 6.452584 7.902827 7.752256 4.739253 23 C 7.345178 5.140466 5.021249 14.397405 4.310279 24 C 2.448508 6.838688 8.751100 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077644 4.057655 26 C 3.734554 7.966531 9.785640 4.820137 6.773420 27 C 2.820570 6.749467 8.844546 4.820504 5.594726 28 C 4.865312 8.865996 10.773623 3.501919 7.877850 29 C 4.202025 7.786031 9.923341 3.501742 6.886310 30 C 5.056064 8.788675 10.840629 2.586256 7.930889 31 C 6.448530 9.942122 12.019683 1.159566 9.250677 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018098 2.715259 4.196050 9.465015 2.150614 34 H 3.977925 3.295398 3.911182 11.034250 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219155 6.383884 7.831069 10.050998 3.485419 38 H 3.790177 2.022802 4.123733 9.716951 1.926986 39 H 5.191717 3.547276 4.890942 11.395007 2.708223 40 H 7.568753 5.763577 5.187661 15.010996 4.704393 41 H 7.498585 5.172759 5.592535 13.845939 4.699424 42 H 6.386916 3.221634 2.148621 13.041252 3.915789 43 H 3.348711 7.281871 8.626979 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325518 4.891234 45 H 4.094920 8.303967 9.957194 5.620078 7.044810 46 H 2.438957 6.066051 8.218915 5.636973 4.839100 47 H 5.828522 9.780600 11.619404 3.483780 8.844216 48 H 4.828578 7.985774 10.188216 3.483552 7.230018 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473697 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544374 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641917 8.275842 6.581952 4.716049 27 C 5.193733 5.855760 7.017969 5.293054 4.109125 28 C 7.334763 7.787335 9.377851 7.640420 5.960101 29 C 6.552106 7.126277 8.283911 6.557423 5.490833 30 C 7.512359 8.003374 9.385782 7.633685 6.287966 31 C 8.884062 9.332903 10.683619 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334657 6.773545 8.533608 6.910629 4.843367 46 H 4.539869 5.300310 6.186473 4.506405 3.702117 47 H 8.272127 8.666203 10.353239 8.623490 6.853538 48 H 7.012098 7.590890 8.540870 6.864692 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182197 6.836697 4.138300 4.804046 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525768 4.135535 7.347487 5.119591 4.766148 26 C 9.090100 9.062552 2.502867 10.451024 10.430053 27 C 8.091994 7.500428 2.474437 9.379335 8.864646 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407860 8.663134 3.750576 10.676649 10.014345 30 C 10.429538 9.877766 4.258803 11.740457 11.245543 31 C 11.772421 11.092408 5.685472 13.067290 12.448012 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631107 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381212 2.936680 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895572 4.994731 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353320 4.695446 7.065954 4.017540 5.210526 43 H 7.544091 8.250251 2.210294 8.889737 9.512436 44 H 5.393299 4.648487 8.085406 5.858487 5.160680 45 H 9.206241 9.448572 2.733141 10.574159 10.794221 46 H 7.338503 6.552923 2.660273 8.577206 7.901460 47 H 11.206768 11.074431 4.640910 12.568375 12.452179 48 H 9.750502 8.750944 4.615154 10.960861 10.063890 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896514 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202265 8.122715 0.000000 26 C 8.912033 3.017853 11.033330 1.399103 9.211188 27 C 8.141801 3.764942 9.692282 1.398723 8.032288 28 C 9.995412 4.397584 12.129768 2.417553 10.092137 29 C 9.312811 4.943828 10.918475 2.418304 9.024425 30 C 10.181302 5.202190 12.082174 2.792497 10.010689 31 C 11.436594 6.605410 13.347098 4.219186 11.124038 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780994 6.088313 4.662183 3.880042 34 H 2.642331 4.406371 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494174 36 H 5.972455 5.788613 4.296659 6.344203 6.424801 37 H 6.863818 4.692743 5.909573 5.329489 7.510079 38 H 3.744416 5.590443 5.040293 5.599661 3.221452 39 H 4.668035 7.182964 3.362981 7.318979 4.213238 40 H 4.590020 8.502950 2.156412 9.959695 5.817719 41 H 5.635119 9.354000 2.137026 9.740814 5.273941 42 H 1.077115 6.822407 4.895917 8.238594 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441059 44 H 3.128030 8.504422 5.727308 8.732721 1.077061 45 H 9.000396 2.719282 11.276682 2.156618 9.517770 46 H 7.565638 4.027283 8.792264 2.139469 7.354194 47 H 10.826296 5.055448 13.115512 3.397027 10.980738 48 H 9.686713 5.882198 11.069727 3.398080 9.185995 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702885 5.016361 6.812728 6.247562 7.052041 34 H 6.926216 6.456414 8.163923 7.768417 8.540126 35 H 6.178340 4.575619 7.103832 5.757320 6.927432 36 H 7.654061 6.268871 8.694937 7.498391 8.630632 37 H 6.517180 5.458825 7.590542 6.699462 7.673549 38 H 6.893242 5.305137 7.759359 6.383514 7.540677 39 H 8.694850 6.926549 9.576440 7.997231 9.270042 40 H 11.122618 10.213107 12.353222 11.537716 12.547854 41 H 11.112817 9.388842 12.037332 10.458821 11.743704 42 H 9.189150 8.637878 10.351402 9.863968 10.662934 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823997 8.502858 10.603619 9.387333 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370315 3.318743 0.000000 34 H 9.910124 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970873 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482256 3.454438 39 H 10.416553 4.278553 4.487976 4.651807 3.448766 40 H 13.901125 4.516159 6.118425 4.701613 6.455988 41 H 12.881686 5.766113 6.551620 6.204150 5.486882 42 H 11.964201 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596275 5.166260 5.904621 44 H 11.432601 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858868 6.894041 6.664696 46 H 4.584586 5.546180 4.578808 5.999501 3.685694 47 H 2.667728 8.937566 7.673758 8.976741 8.131357 48 H 2.667347 8.015276 6.767188 8.330983 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337544 4.233910 43 H 6.830302 5.665763 6.565529 8.234421 9.341181 44 H 7.102126 8.264602 3.738329 4.569019 6.585345 45 H 7.989619 6.769765 7.381899 9.192469 11.158709 46 H 5.410864 4.803013 4.450115 5.924928 9.460825 47 H 9.690210 8.521568 8.767009 10.624910 13.251727 48 H 7.718282 7.075608 6.509093 7.981500 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468205 4.156292 9.291947 0.000000 45 H 11.550356 9.158243 2.244294 10.207684 0.000000 46 H 8.378553 8.120895 4.776527 7.797401 4.282076 47 H 13.082080 11.137462 4.688804 11.499801 2.448288 48 H 10.402357 10.322882 6.323707 9.440904 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005857684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607696219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000714 -0.000003244 -0.000002067 2 9 0.000000423 -0.000003348 -0.000000741 3 9 0.000000113 0.000000011 -0.000000523 4 8 -0.000000243 0.000001392 0.000000632 5 7 -0.000000441 -0.000001708 0.000002857 6 7 0.000000332 0.000000155 -0.000001486 7 7 -0.000000920 -0.000000280 0.000004043 8 7 -0.000001020 -0.000002098 0.000004974 9 7 -0.000000393 0.000004827 0.000000369 10 6 0.000000004 -0.000000273 0.000000041 11 6 0.000000449 -0.000000603 -0.000001867 12 6 -0.000000212 -0.000001753 0.000001338 13 6 0.000000077 -0.000000212 -0.000000160 14 6 0.000000596 0.000001009 -0.000003090 15 6 0.000000321 -0.000001083 -0.000001632 16 6 0.000000213 -0.000001717 -0.000000642 17 6 -0.000000149 0.000001394 0.000000160 18 6 0.000000412 -0.000000670 -0.000001189 19 6 0.000000219 -0.000001704 -0.000000708 20 6 -0.000000111 0.000001494 0.000000054 21 6 -0.000000505 -0.000002948 0.000003670 22 6 0.000000503 -0.000002479 -0.000001695 23 6 0.000000139 -0.000000044 -0.000000411 24 6 0.000000166 0.000000480 -0.000000930 25 6 -0.000001045 -0.000000522 0.000005229 26 6 0.000000292 -0.000000196 -0.000001056 27 6 -0.000000073 0.000002338 -0.000000591 28 6 0.000000058 0.000000891 -0.000000700 29 6 -0.000000146 0.000003480 -0.000000261 30 6 -0.000000068 0.000002736 -0.000000196 31 6 -0.000000303 0.000003882 0.000000076 32 1 0.000000639 -0.000001814 -0.000002376 33 1 -0.000000258 -0.000001639 0.000001649 34 1 0.000000047 -0.000003165 0.000000791 35 1 0.000000418 0.000002202 -0.000002595 36 1 0.000000601 0.000001335 -0.000003184 37 1 0.000000912 0.000000717 -0.000004420 38 1 -0.000000501 0.000001419 0.000001897 39 1 -0.000000281 0.000002597 0.000000475 40 1 0.000000419 -0.000002915 -0.000001008 41 1 -0.000000231 0.000002760 0.000000246 42 1 -0.000000411 -0.000004212 0.000003129 43 1 0.000000571 -0.000003411 -0.000001718 44 1 -0.000001381 0.000000436 0.000006208 45 1 0.000000393 -0.000001629 -0.000001357 46 1 -0.000000094 0.000002883 -0.000000563 47 1 0.000000110 0.000000339 -0.000000734 48 1 -0.000000354 0.000004890 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000121 RMS 0.000000030 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.59D-11 DEPred=-2.88D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.80568509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65924 0.34076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 -0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11346 0.00000 -0.00000 0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 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2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 -0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13794 0.00000 -0.00000 -0.00000 -0.00000 3.13794 D5 -2.88958 -0.00000 -0.00000 0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.682440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564376 2.599744 2 9 0 -3.557550 -0.955311 1.729926 3 9 0 -6.923244 -0.957191 -1.512704 4 8 0 -0.782805 0.323103 -1.210244 5 7 0 -2.190553 1.985936 0.815605 6 7 0 1.565211 -1.041312 0.233664 7 7 0 -1.982727 2.729269 -0.292240 8 7 0 -3.806393 3.454604 0.811086 9 7 0 8.667103 0.760882 -1.745551 10 6 0 -1.503992 -0.181536 -0.113309 11 6 0 -0.863007 -1.542943 0.272741 12 6 0 -1.380972 0.814009 1.059728 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470671 -0.935654 15 6 0 0.493458 -1.360921 0.887018 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407211 -0.213260 -1.795954 18 6 0 2.658375 -0.932554 1.061915 19 6 0 -5.260544 -0.969104 0.133824 20 6 0 -4.733948 -0.399373 -2.159469 21 6 0 -3.286356 2.421588 1.449619 22 6 0 2.399050 -1.179721 2.382772 23 6 0 -5.637135 -0.774503 -1.182899 24 6 0 3.955789 -0.572924 0.480534 25 6 0 -2.976783 3.597030 -0.247058 26 6 0 5.120954 -0.528529 1.253777 27 6 0 4.037087 -0.265665 -0.881601 28 6 0 6.333033 -0.185154 0.687670 29 6 0 5.244466 0.078331 -1.459408 30 6 0 6.401146 0.120765 -0.675781 31 6 0 7.651174 0.474072 -1.265734 32 1 0 -1.516319 -1.984650 1.025792 33 1 0 -0.338653 1.115815 1.145264 34 1 0 -1.705262 0.377014 1.998951 35 1 0 -0.101528 -2.047639 -1.677065 36 1 0 -1.756193 -2.607060 -1.386139 37 1 0 -0.393821 -3.444338 -0.632722 38 1 0 -1.026854 1.259210 -1.300685 39 1 0 -2.679466 0.074666 -2.539642 40 1 0 -5.971752 -1.258839 0.891604 41 1 0 -5.066912 -0.258238 -3.176689 42 1 0 -3.653781 1.967930 2.354809 43 1 0 3.073763 -1.158460 3.221040 44 1 0 -3.098798 4.356370 -1.001098 45 1 0 5.085982 -0.768468 2.306848 46 1 0 3.137376 -0.300072 -1.477292 47 1 0 7.227810 -0.154520 1.292079 48 1 0 5.298366 0.314781 -2.512193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941211 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075659 4.858874 7 N 5.852260 4.488357 6.283966 2.841158 1.350206 8 N 7.008601 4.511490 5.880365 4.799392 2.183562 9 N 9.328481 12.824445 15.686456 9.475176 11.222699 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809209 12 C 3.543378 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399348 5.780870 4.212634 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066797 5.110368 6.666150 25 C 6.972017 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702029 12.365269 6.453763 7.744203 27 C 4.963143 8.060657 11.000243 4.866828 6.836206 28 C 6.063410 9.975122 13.459813 7.382110 8.796677 29 C 6.277319 9.418904 12.211810 6.037383 8.005883 30 C 6.748412 10.301504 13.394095 7.206646 8.917421 31 C 8.171193 11.689851 14.646610 8.435513 10.172380 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184692 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974420 6.910275 2.510473 5.181424 36 H 4.820698 3.960179 5.425541 3.092616 5.111943 37 H 3.909472 4.667606 7.042274 3.831247 5.900320 38 H 5.131435 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648165 2.990832 5.848365 4.863904 2.123796 43 H 2.442501 6.799927 11.062955 6.058417 6.586833 44 H 7.925243 5.990234 6.566739 4.655622 3.121582 45 H 4.421344 8.664779 12.603416 6.928501 7.922027 46 H 4.892425 7.452357 10.082120 3.978377 6.234585 47 H 6.760321 10.823907 14.448647 8.405932 9.670271 48 H 7.097917 9.901311 12.328205 6.218986 8.363666 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927284 13.014631 0.000000 10 C 3.206183 2.955332 4.401940 10.344251 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432460 1.543457 13 C 4.636147 3.281026 4.147212 11.760413 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245547 12.877115 2.557947 17 C 5.434151 3.598442 4.517658 12.113651 2.540579 18 C 1.375804 6.064859 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705574 14.159952 3.846170 20 C 6.768942 4.565540 4.953554 13.457551 3.829731 21 C 6.083415 2.197314 1.321092 12.484079 3.520770 22 C 2.309352 6.452585 7.902828 7.752256 4.739254 23 C 7.345177 5.140465 5.021249 14.397402 4.310279 24 C 2.448508 6.838686 8.751098 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077636 4.057655 26 C 3.734553 7.966537 9.785646 4.820137 6.773422 27 C 2.820570 6.749454 8.844533 4.820504 5.594721 28 C 4.865311 8.865999 10.773627 3.501919 7.877851 29 C 4.202024 7.786018 9.923327 3.501742 6.886305 30 C 5.056064 8.788670 10.840623 2.586256 7.930887 31 C 6.448530 9.942115 12.019676 1.159566 9.250674 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018097 2.715259 4.196050 9.465010 2.150614 34 H 3.977924 3.295398 3.911182 11.034246 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013359 5.452003 6.765714 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790176 2.022802 4.123733 9.716945 1.926986 39 H 5.191716 3.547277 4.890943 11.395003 2.708223 40 H 7.568752 5.763576 5.187659 15.010993 4.704393 41 H 7.498584 5.172759 5.592536 13.845935 4.699424 42 H 6.386914 3.221634 2.148621 13.041246 3.915789 43 H 3.348711 7.281872 8.626980 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325509 4.891234 45 H 4.094920 8.303979 9.957208 5.620078 7.044814 46 H 2.438957 6.066029 8.218893 5.636973 4.839091 47 H 5.828522 9.780608 11.619413 3.483780 8.844218 48 H 4.828578 7.985753 10.188195 3.483552 7.230010 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544372 6.993958 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148110 6.641921 8.275843 6.581950 4.716049 27 C 5.193733 5.855751 7.017965 5.293058 4.109125 28 C 7.334763 7.787337 9.377851 7.640417 5.960101 29 C 6.552106 7.126268 8.283906 6.557426 5.490833 30 C 7.512359 8.003371 9.385779 7.633685 6.287966 31 C 8.884061 9.332899 10.683616 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897201 2.125170 3.560949 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334657 6.773555 8.533611 6.910624 4.843367 46 H 4.539869 5.300294 6.186465 4.506412 3.702117 47 H 8.272127 8.666208 10.353241 8.623486 6.853537 48 H 7.012097 7.590877 8.540864 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182198 6.836696 4.138300 4.804047 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083570 25 C 4.525769 4.135536 7.347486 5.119591 4.766150 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091990 7.500423 2.474437 9.379331 8.864641 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407856 8.663129 3.750576 10.676645 10.014341 30 C 10.429536 9.877764 4.258803 11.740455 11.245540 31 C 11.772418 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200757 4.651272 4.234474 5.202708 35 H 4.557750 3.782409 4.045058 5.572971 4.940527 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560058 4.568752 4.300786 5.513563 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353320 4.695447 7.065954 4.017540 5.210527 43 H 7.544091 8.250252 2.210294 8.889738 9.512436 44 H 5.393299 4.648488 8.085406 5.858487 5.160682 45 H 9.206244 9.448575 2.733141 10.574162 10.794223 46 H 7.338497 6.552916 2.660272 8.577200 7.901454 47 H 11.206770 11.074432 4.640910 12.568376 12.452180 48 H 9.750496 8.750936 4.615154 10.960855 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896511 2.531827 9.738163 0.000000 25 C 2.087154 7.657215 5.202266 8.122713 0.000000 26 C 8.912038 3.017854 11.033330 1.399103 9.211194 27 C 8.141789 3.764942 9.692278 1.398724 8.032274 28 C 9.995415 4.397585 12.129768 2.417553 10.092141 29 C 9.312799 4.943827 10.918471 2.418304 9.024410 30 C 10.181297 5.202190 12.082172 2.792497 10.010683 31 C 11.436588 6.605410 13.347096 4.219186 11.124030 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662181 3.880042 34 H 2.642331 4.406372 5.187464 5.937631 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494174 36 H 5.972456 5.788612 4.296659 6.344203 6.424802 37 H 6.863818 4.692742 5.909573 5.329490 7.510080 38 H 3.744416 5.590444 5.040293 5.599659 3.221452 39 H 4.668036 7.182964 3.362981 7.318978 4.213239 40 H 4.590019 8.502950 2.156413 9.959694 5.817719 41 H 5.635120 9.354000 2.137026 9.740812 5.273942 42 H 1.077115 6.822408 4.895918 8.238592 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441060 44 H 3.128030 8.504423 5.727309 8.732718 1.077061 45 H 9.000409 2.719283 11.276684 2.156618 9.517783 46 H 7.565619 4.027282 8.792258 2.139469 7.354171 47 H 10.826303 5.055449 13.115513 3.397027 10.980746 48 H 9.686694 5.882198 11.069722 3.398080 9.185972 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702890 5.016349 6.812731 6.247552 7.052036 34 H 6.926220 6.456406 8.163925 7.768409 8.540123 35 H 6.178337 4.575623 7.103830 5.757324 6.927432 36 H 7.654058 6.268874 8.694935 7.498394 8.630632 37 H 6.517175 5.458832 7.590539 6.699469 7.673551 38 H 6.893246 5.305127 7.759361 6.383504 7.540673 39 H 8.694851 6.926544 9.576439 7.997226 9.270039 40 H 11.122619 10.213104 12.353223 11.537713 12.547852 41 H 11.112817 9.388838 12.037332 10.458817 11.743702 42 H 9.189155 8.637867 10.351404 9.863957 10.662929 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824003 8.502843 10.603623 9.387318 10.406494 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370310 3.318743 0.000000 34 H 9.910120 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544966 3.482256 3.454438 39 H 10.416549 4.278553 4.487976 4.651807 3.448765 40 H 13.901122 4.516159 6.118425 4.701613 6.455989 41 H 12.881682 5.766113 6.551620 6.204151 5.486881 42 H 11.964195 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154663 4.596276 5.166261 5.904621 44 H 11.432593 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834514 5.858879 6.894050 6.664691 46 H 4.584586 5.546180 4.578790 5.999488 3.685702 47 H 2.667728 8.937565 7.673764 8.976746 8.131353 48 H 2.667347 8.015276 6.767173 8.330972 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337545 4.233910 43 H 6.830301 5.665763 6.565530 8.234422 9.341182 44 H 7.102127 8.264603 3.738329 4.569021 6.585344 45 H 7.989614 6.769756 7.381907 9.192471 11.158712 46 H 5.410871 4.803026 4.450097 5.924920 9.460820 47 H 9.690207 8.521562 8.767014 10.624911 13.251729 48 H 7.718287 7.075619 6.509079 7.981492 11.877612 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468206 4.156292 9.291949 0.000000 45 H 11.550358 9.158255 2.244297 10.207699 0.000000 46 H 8.378547 8.120878 4.776526 7.797377 4.282076 47 H 13.082080 11.137469 4.688805 11.499810 2.448288 48 H 10.402350 10.322865 6.323707 9.440880 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006899142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608737672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000638 -0.000003209 -0.000002008 2 9 0.000000409 -0.000003341 -0.000000805 3 9 0.000000117 0.000000011 -0.000000525 4 8 -0.000000226 0.000001388 0.000000636 5 7 -0.000000520 -0.000001747 0.000002931 6 7 0.000000313 0.000000144 -0.000001370 7 7 -0.000000729 -0.000000085 0.000004053 8 7 -0.000000806 -0.000002014 0.000005178 9 7 -0.000000447 0.000004806 0.000000395 10 6 0.000000010 -0.000000288 0.000000021 11 6 0.000000442 -0.000000621 -0.000001844 12 6 -0.000000169 -0.000001807 0.000001334 13 6 0.000000048 -0.000000214 -0.000000128 14 6 0.000000597 0.000001015 -0.000003091 15 6 0.000000446 -0.000001077 -0.000001741 16 6 0.000000222 -0.000001729 -0.000000573 17 6 -0.000000132 0.000001403 0.000000149 18 6 0.000000345 -0.000000612 -0.000001353 19 6 0.000000258 -0.000001704 -0.000000695 20 6 -0.000000110 0.000001503 0.000000029 21 6 -0.000000674 -0.000002946 0.000003576 22 6 0.000000550 -0.000002526 -0.000001691 23 6 0.000000096 -0.000000056 -0.000000396 24 6 0.000000162 0.000000494 -0.000000975 25 6 -0.000001277 -0.000000734 0.000005070 26 6 0.000000200 -0.000000198 -0.000001042 27 6 -0.000000059 0.000002315 -0.000000542 28 6 0.000000070 0.000000885 -0.000000574 29 6 -0.000000285 0.000003437 -0.000000288 30 6 -0.000000173 0.000002719 -0.000000230 31 6 -0.000000061 0.000003952 -0.000000028 32 1 0.000000633 -0.000001810 -0.000002377 33 1 -0.000000245 -0.000001633 0.000001650 34 1 0.000000037 -0.000003162 0.000000789 35 1 0.000000415 0.000002200 -0.000002588 36 1 0.000000599 0.000001333 -0.000003187 37 1 0.000000910 0.000000722 -0.000004421 38 1 -0.000000505 0.000001428 0.000001897 39 1 -0.000000278 0.000002604 0.000000471 40 1 0.000000416 -0.000002918 -0.000001014 41 1 -0.000000236 0.000002764 0.000000240 42 1 -0.000000393 -0.000004204 0.000003089 43 1 0.000000593 -0.000003416 -0.000001686 44 1 -0.000001364 0.000000431 0.000006224 45 1 0.000000403 -0.000001603 -0.000001349 46 1 -0.000000059 0.000002862 -0.000000549 47 1 0.000000148 0.000000370 -0.000000718 48 1 -0.000000329 0.000004868 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 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 0.000000200 RMS 0.000000024 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.36D-11 DEPred=-4.68D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.08617762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 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 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.144476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564375 2.599740 2 9 0 -3.557549 -0.955319 1.729923 3 9 0 -6.923245 -0.957190 -1.512704 4 8 0 -0.782806 0.323109 -1.210242 5 7 0 -2.190556 1.985935 0.815612 6 7 0 1.565212 -1.041312 0.233661 7 7 0 -1.982729 2.729271 -0.292231 8 7 0 -3.806397 3.454602 0.811096 9 7 0 8.667109 0.760871 -1.745550 10 6 0 -1.503993 -0.181534 -0.113309 11 6 0 -0.863006 -1.542942 0.272736 12 6 0 -1.380974 0.814008 1.059731 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774512 -2.470665 -0.935661 15 6 0 0.493458 -1.360921 0.887014 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407212 -0.213253 -1.795953 18 6 0 2.658376 -0.932552 1.061913 19 6 0 -5.260544 -0.969107 0.133822 20 6 0 -4.733949 -0.399366 -2.159469 21 6 0 -3.286360 2.421584 1.449626 22 6 0 2.399050 -1.179719 2.382769 23 6 0 -5.637136 -0.774501 -1.182900 24 6 0 3.955790 -0.572924 0.480532 25 6 0 -2.976788 3.597030 -0.247048 26 6 0 5.120950 -0.528503 1.253782 27 6 0 4.037095 -0.265693 -0.881608 28 6 0 6.333030 -0.185131 0.687676 29 6 0 5.244475 0.078299 -1.459415 30 6 0 6.401150 0.120759 -0.675782 31 6 0 7.651180 0.474063 -1.265734 32 1 0 -1.516318 -1.984652 1.025786 33 1 0 -0.338655 1.115813 1.145268 34 1 0 -1.705263 0.377009 1.998953 35 1 0 -0.101527 -2.047631 -1.677071 36 1 0 -1.756192 -2.607053 -1.386147 37 1 0 -0.393820 -3.444334 -0.632733 38 1 0 -1.026856 1.259217 -1.300681 39 1 0 -2.679469 0.074676 -2.539640 40 1 0 -5.971751 -1.258847 0.891602 41 1 0 -5.066914 -0.258228 -3.176688 42 1 0 -3.653785 1.967922 2.354815 43 1 0 3.073762 -1.158460 3.221038 44 1 0 -3.098803 4.356372 -1.001085 45 1 0 5.085973 -0.768417 2.306859 46 1 0 3.137389 -0.300120 -1.477305 47 1 0 7.227802 -0.154476 1.292090 48 1 0 5.298380 0.314727 -2.512205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724078 4.673600 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941206 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666647 3.075661 4.858877 7 N 5.852255 4.488359 6.283967 2.841158 1.350206 8 N 7.008596 4.511493 5.880365 4.799391 2.183562 9 N 9.328481 12.824449 15.686461 9.475183 11.222710 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543373 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140883 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210172 1.351978 3.580559 3.719853 3.282649 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251758 9.921528 4.310581 5.664836 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583625 21 C 5.785890 3.399350 5.780869 4.212633 1.338862 22 C 1.710311 5.996469 10.105909 5.029158 5.791531 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066799 5.110370 6.666154 25 C 6.972012 4.996957 6.157704 4.057075 2.083995 26 C 4.692372 8.702025 12.365268 6.453759 7.744192 27 C 4.963144 8.060664 11.000249 4.866840 6.836228 28 C 6.063410 9.975120 13.459813 7.382109 8.796670 29 C 6.277320 9.418911 12.211817 6.037395 8.005905 30 C 6.748413 10.301507 13.394099 7.206651 8.917429 31 C 8.171194 11.689855 14.646615 8.435519 10.172390 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236816 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910276 2.510474 5.181425 36 H 4.820699 3.960178 5.425542 3.092616 5.111942 37 H 3.909476 4.667604 7.042274 3.831247 5.900320 38 H 5.131431 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329452 3.892257 40 H 6.938962 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648161 2.990834 5.848363 4.863904 2.123796 43 H 2.442501 6.799925 11.062954 6.058416 6.586830 44 H 7.925237 5.990235 6.566738 4.655620 3.121582 45 H 4.421343 8.664771 12.603412 6.928492 7.922004 46 H 4.892427 7.452369 10.082130 3.978400 6.234622 47 H 6.760320 10.823902 14.448645 8.405927 9.670256 48 H 7.097918 9.901321 12.328215 6.219004 8.363699 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927296 13.014645 0.000000 10 C 3.206185 2.955332 4.401940 10.344257 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432468 1.543457 13 C 4.636149 3.281026 4.147212 11.760419 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074053 4.245548 12.877120 2.557947 17 C 5.434153 3.598442 4.517656 12.113657 2.540580 18 C 1.375804 6.064859 7.816861 6.845028 4.389816 19 C 6.826868 4.960201 4.705575 14.159957 3.846170 20 C 6.768944 4.565541 4.953552 13.457557 3.829731 21 C 6.083417 2.197314 1.321092 12.484091 3.520770 22 C 2.309352 6.452582 7.902826 7.752256 4.739253 23 C 7.345178 5.140467 5.021248 14.397408 4.310279 24 C 2.448508 6.838689 8.751102 5.378753 5.505911 25 C 6.509613 1.320303 1.352112 12.077650 4.057654 26 C 3.734554 7.966524 9.785633 4.820137 6.773418 27 C 2.820570 6.749478 8.844558 4.820504 5.594731 28 C 4.865312 8.865991 10.773619 3.501919 7.877849 29 C 4.202025 7.786042 9.923353 3.501742 6.886315 30 C 5.056064 8.788679 10.840633 2.586256 7.930891 31 C 6.448531 9.942126 12.019688 1.159566 9.250679 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018100 2.715259 4.196050 9.465020 2.150614 34 H 3.977926 3.295398 3.911182 11.034254 2.194112 35 H 2.727928 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452002 6.765713 10.959803 2.750793 37 H 3.219155 6.383884 7.831068 10.050997 3.485419 38 H 3.790178 2.022801 4.123732 9.716955 1.926986 39 H 5.191719 3.547276 4.890940 11.395011 2.708223 40 H 7.568753 5.763578 5.187662 15.010998 4.704393 41 H 7.498586 5.172759 5.592533 13.845942 4.699424 42 H 6.386917 3.221634 2.148621 13.041257 3.915789 43 H 3.348711 7.281869 8.626977 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325524 4.891233 45 H 4.094921 8.303953 9.957180 5.620078 7.044806 46 H 2.438957 6.066071 8.218934 5.636973 4.839108 47 H 5.828523 9.780591 11.619395 3.483780 8.844214 48 H 4.828578 7.985791 10.188234 3.483552 7.230025 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641913 8.275841 6.581955 4.716049 27 C 5.193733 5.855768 7.017973 5.293050 4.109125 28 C 7.334764 7.787333 9.377850 7.640422 5.960102 29 C 6.552107 7.126285 8.283915 6.557419 5.490833 30 C 7.512360 8.003377 9.385784 7.633684 6.287967 31 C 8.884062 9.332907 10.683621 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560951 4.885731 40 H 5.153928 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758295 6.230450 5.516816 43 H 4.933402 5.329779 7.130538 5.814572 3.485201 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334658 6.773536 8.533604 6.910634 4.843368 46 H 4.539869 5.300324 6.186480 4.506397 3.702117 47 H 8.272128 8.666197 10.353237 8.623494 6.853538 48 H 7.012098 7.590901 8.540876 6.864687 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182195 6.836698 4.138300 4.804044 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715280 1.466499 9.231358 9.083573 25 C 4.525769 4.135533 7.347487 5.119591 4.766146 26 C 9.090099 9.062551 2.502867 10.451022 10.430053 27 C 8.091997 7.500432 2.474437 9.379338 8.864649 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407864 8.663138 3.750577 10.676652 10.014349 30 C 10.429540 9.877769 4.258803 11.740459 11.245545 31 C 11.772423 11.092410 5.685472 13.067292 12.448014 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631108 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557750 3.782411 4.045058 5.572971 4.940528 36 H 3.381211 2.936680 5.318398 4.156159 3.786680 37 H 4.560056 4.568752 4.300787 5.513562 5.517198 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353320 4.695445 7.065955 4.017540 5.210525 43 H 7.544090 8.250251 2.210294 8.889736 9.512435 44 H 5.393299 4.648485 8.085406 5.858487 5.160679 45 H 9.206237 9.448570 2.733141 10.574156 10.794218 46 H 7.338509 6.552930 2.660273 8.577211 7.901466 47 H 11.206766 11.074430 4.640910 12.568373 12.452178 48 H 9.750507 8.750950 4.615154 10.960866 10.063895 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896515 2.531826 9.738165 0.000000 25 C 2.087154 7.657212 5.202264 8.122716 0.000000 26 C 8.912027 3.017853 11.033329 1.399103 9.211182 27 C 8.141812 3.764943 9.692285 1.398723 8.032300 28 C 9.995408 4.397584 12.129768 2.417553 10.092133 29 C 9.312822 4.943828 10.918479 2.418304 9.024437 30 C 10.181306 5.202190 12.082176 2.792498 10.010693 31 C 11.436599 6.605410 13.347101 4.219186 11.124043 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780993 6.088313 4.662184 3.880042 34 H 2.642331 4.406371 5.187464 5.937634 4.126722 35 H 6.316112 4.846488 5.701581 4.826161 6.494173 36 H 5.972455 5.788613 4.296659 6.344202 6.424799 37 H 6.863818 4.692744 5.909573 5.329489 7.510078 38 H 3.744415 5.590441 5.040294 5.599662 3.221451 39 H 4.668033 7.182964 3.362981 7.318981 4.213235 40 H 4.590020 8.502949 2.156412 9.959695 5.817720 41 H 5.635117 9.354000 2.137026 9.740815 5.273938 42 H 1.077115 6.822407 4.895916 8.238596 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504420 5.727307 8.732722 1.077061 45 H 9.000384 2.719281 11.276680 2.156618 9.517756 46 H 7.565656 4.027283 8.792269 2.139469 7.354214 47 H 10.826288 5.055448 13.115511 3.397027 10.980729 48 H 9.686729 5.882199 11.069732 3.398080 9.186014 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702880 5.016371 6.812725 6.247572 7.052044 34 H 6.926213 6.456421 8.163921 7.768423 8.540129 35 H 6.178343 4.575615 7.103834 5.757316 6.927431 36 H 7.654063 6.268867 8.694939 7.498388 8.630631 37 H 6.517185 5.458818 7.590546 6.699456 7.673549 38 H 6.893239 5.305145 7.759357 6.383522 7.540680 39 H 8.694850 6.926554 9.576440 7.997236 9.270044 40 H 11.122616 10.213110 12.353221 11.537719 12.547855 41 H 11.112817 9.388846 12.037332 10.458825 11.743707 42 H 9.189145 8.637887 10.351398 9.863978 10.662937 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823990 8.502870 10.603614 9.387346 10.406505 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370318 3.318743 0.000000 34 H 9.910127 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713552 4.021779 2.544966 3.482256 3.454438 39 H 10.416556 4.278554 4.487976 4.651807 3.448768 40 H 13.901126 4.516158 6.118425 4.701613 6.455989 41 H 12.881689 5.766114 6.551620 6.204150 5.486883 42 H 11.964205 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596273 5.166260 5.904621 44 H 11.432606 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858857 6.894033 6.664701 46 H 4.584586 5.546179 4.578825 5.999513 3.685686 47 H 2.667728 8.937566 7.673752 8.976736 8.131360 48 H 2.667348 8.015275 6.767202 8.330993 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609113 2.381026 0.000000 40 H 4.977624 6.181688 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337542 4.233910 43 H 6.830302 5.665765 6.565528 8.234421 9.341180 44 H 7.102124 8.264601 3.738328 4.569016 6.585346 45 H 7.989624 6.769775 7.381891 9.192466 11.158706 46 H 5.410858 4.803001 4.450130 5.924935 9.460830 47 H 9.690213 8.521574 8.767004 10.624909 13.251725 48 H 7.718276 7.075598 6.509106 7.981507 11.877622 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468203 4.156292 9.291946 0.000000 45 H 11.550354 9.158232 2.244293 10.207670 0.000000 46 H 8.378559 8.120911 4.776528 7.797422 4.282076 47 H 13.082079 11.137454 4.688803 11.499791 2.448287 48 H 10.402362 10.322897 6.323708 9.440925 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005111785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606950320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3364 3098. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000003255 -0.000002030 2 9 0.000000392 -0.000003335 -0.000000836 3 9 0.000000093 0.000000011 -0.000000538 4 8 -0.000000242 0.000001385 0.000000618 5 7 -0.000000579 -0.000001689 0.000003012 6 7 0.000000238 0.000000144 -0.000001433 7 7 -0.000001016 -0.000000353 0.000003818 8 7 -0.000001125 -0.000002371 0.000004951 9 7 -0.000000381 0.000004830 0.000000361 10 6 0.000000007 -0.000000292 0.000000053 11 6 0.000000458 -0.000000632 -0.000001861 12 6 -0.000000147 -0.000001824 0.000001367 13 6 0.000000036 -0.000000216 -0.000000123 14 6 0.000000604 0.000001031 -0.000003084 15 6 0.000000459 -0.000001039 -0.000001716 16 6 0.000000277 -0.000001711 -0.000000550 17 6 -0.000000114 0.000001399 0.000000164 18 6 0.000000332 -0.000000685 -0.000001334 19 6 0.000000242 -0.000001702 -0.000000695 20 6 -0.000000088 0.000001506 0.000000005 21 6 -0.000000461 -0.000002863 0.000003760 22 6 0.000000497 -0.000002490 -0.000001602 23 6 0.000000102 -0.000000061 -0.000000373 24 6 0.000000196 0.000000502 -0.000001006 25 6 -0.000000834 -0.000000272 0.000005307 26 6 0.000000276 -0.000000210 -0.000001015 27 6 -0.000000002 0.000002360 -0.000000613 28 6 0.000000098 0.000000913 -0.000000794 29 6 -0.000000077 0.000003480 -0.000000170 30 6 -0.000000087 0.000002762 -0.000000312 31 6 -0.000000453 0.000003833 0.000000166 32 1 0.000000636 -0.000001813 -0.000002369 33 1 -0.000000252 -0.000001628 0.000001647 34 1 0.000000048 -0.000003157 0.000000774 35 1 0.000000405 0.000002195 -0.000002584 36 1 0.000000604 0.000001332 -0.000003184 37 1 0.000000912 0.000000721 -0.000004424 38 1 -0.000000507 0.000001433 0.000001896 39 1 -0.000000273 0.000002600 0.000000466 40 1 0.000000419 -0.000002914 -0.000001008 41 1 -0.000000240 0.000002759 0.000000238 42 1 -0.000000384 -0.000004187 0.000003052 43 1 0.000000595 -0.000003410 -0.000001687 44 1 -0.000001394 0.000000446 0.000006187 45 1 0.000000397 -0.000001643 -0.000001346 46 1 -0.000000095 0.000002891 -0.000000545 47 1 0.000000125 0.000000326 -0.000000720 48 1 -0.000000360 0.000004891 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 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 0.000000175 RMS 0.000000042 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.91D-11 DEPred=-3.14D-12 R= 9.26D+00 Trust test= 9.26D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.76301583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 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0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.234322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564382 2.599754 2 9 0 -3.557552 -0.955288 1.729932 3 9 0 -6.923243 -0.957195 -1.512701 4 8 0 -0.782801 0.323085 -1.210249 5 7 0 -2.190546 1.985940 0.815586 6 7 0 1.565208 -1.041313 0.233674 7 7 0 -1.982720 2.729260 -0.292268 8 7 0 -3.806376 3.454618 0.811060 9 7 0 8.667085 0.760917 -1.745553 10 6 0 -1.503989 -0.181543 -0.113309 11 6 0 -0.863009 -1.542948 0.272753 12 6 0 -1.380967 0.814013 1.059719 13 6 0 -2.968601 -0.394071 -0.487073 14 6 0 -0.774517 -2.470687 -0.935633 15 6 0 0.493456 -1.360924 0.887030 16 6 0 -3.929610 -0.773150 0.442981 17 6 0 -3.407206 -0.213280 -1.795956 18 6 0 2.658374 -0.932558 1.061923 19 6 0 -5.260545 -0.969093 0.133828 20 6 0 -4.733943 -0.399393 -2.159471 21 6 0 -3.286343 2.421604 1.449601 22 6 0 2.399052 -1.179730 2.382779 23 6 0 -5.637133 -0.774507 -1.182897 24 6 0 3.955784 -0.572924 0.480539 25 6 0 -2.976770 3.597029 -0.247089 26 6 0 5.120966 -0.528602 1.253763 27 6 0 4.037063 -0.265585 -0.881579 28 6 0 6.333041 -0.185218 0.687655 29 6 0 5.244439 0.078420 -1.459388 30 6 0 6.401134 0.120783 -0.675780 31 6 0 7.651159 0.474099 -1.265735 32 1 0 -1.516323 -1.984646 1.025809 33 1 0 -0.338647 1.115816 1.145252 34 1 0 -1.705258 0.377026 1.998946 35 1 0 -0.101532 -2.047663 -1.677048 36 1 0 -1.756197 -2.607079 -1.386116 37 1 0 -0.393826 -3.444352 -0.632692 38 1 0 -1.026849 1.259192 -1.300700 39 1 0 -2.679460 0.074634 -2.539646 40 1 0 -5.971754 -1.258817 0.891612 41 1 0 -5.066906 -0.258270 -3.176693 42 1 0 -3.653767 1.967956 2.354796 43 1 0 3.073766 -1.158466 3.221047 44 1 0 -3.098784 4.356363 -1.001135 45 1 0 5.086008 -0.768609 2.306819 46 1 0 3.137341 -0.299938 -1.477255 47 1 0 7.227830 -0.154641 1.292047 48 1 0 5.298324 0.314933 -2.512160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518645 4.240064 6.279778 0.000000 5 N 4.941224 3.369801 6.039982 2.975035 0.000000 6 N 2.557699 5.337495 8.666642 3.075653 4.858864 7 N 5.852274 4.488350 6.283962 2.841157 1.350206 8 N 7.008614 4.511487 5.880376 4.799395 2.183562 9 N 9.328480 12.824434 15.686441 9.475156 11.222667 10 C 3.786654 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119179 6.344871 2.384912 3.809208 12 C 3.543390 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822541 14 C 3.954058 4.140888 6.358497 2.807248 4.993337 15 C 1.743265 4.157607 7.805711 2.977129 4.290742 16 C 5.210180 1.351978 3.580559 3.719852 3.282644 17 C 6.197018 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520939 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785906 3.399345 5.780879 4.212636 1.338861 22 C 1.710311 5.996475 10.105912 5.029164 5.791542 23 C 7.462319 3.583561 1.340232 4.976946 4.846954 24 C 3.971400 7.626101 11.066792 5.110361 6.666139 25 C 6.972031 4.996951 6.157709 4.057078 2.083995 26 C 4.692374 8.702039 12.365273 6.453773 7.744231 27 C 4.963141 8.060637 11.000225 4.866790 6.836142 28 C 6.063411 9.975128 13.459813 7.382114 8.796693 29 C 6.277317 9.418883 12.211790 6.037347 8.005818 30 C 6.748412 10.301496 13.394084 7.206630 8.917395 31 C 8.171193 11.689841 14.646596 8.435495 10.172350 32 H 2.788438 2.392067 6.060897 3.296002 4.032904 33 H 3.236836 3.872038 7.397229 2.524694 2.072516 34 H 3.184704 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910272 2.510473 5.181423 36 H 4.820693 3.960183 5.425541 3.092618 5.111944 37 H 3.909462 4.667611 7.042276 3.831247 5.900320 38 H 5.131446 4.526932 6.302759 0.971616 2.522106 39 H 6.390514 4.478960 4.486533 2.329450 3.892263 40 H 6.938970 2.573573 2.603272 5.817685 4.983148 41 H 8.298901 5.180632 2.589083 4.749571 5.408162 42 H 5.648176 2.990831 5.848377 4.863906 2.123795 43 H 2.442502 6.799933 11.062959 6.058423 6.586843 44 H 7.925256 5.990228 6.566741 4.655624 3.121583 45 H 4.421346 8.664802 12.603428 6.928527 7.922092 46 H 4.892421 7.452323 10.082092 3.978311 6.234479 47 H 6.760324 10.823920 14.448653 8.405946 9.670310 48 H 7.097915 9.901280 12.328176 6.218933 8.363571 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589600 10.927248 13.014588 0.000000 10 C 3.206177 2.955331 4.401943 10.344235 0.000000 11 C 2.479798 4.452500 5.824847 10.010197 1.553488 12 C 3.578341 2.420361 3.594056 10.432435 1.543457 13 C 4.636143 3.281023 4.147218 11.760398 1.526419 14 C 2.980721 5.377092 6.881303 10.012147 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526144 16 C 5.505337 4.074046 4.245549 12.877102 2.557947 17 C 5.434145 3.598442 4.517670 12.113633 2.540579 18 C 1.375804 6.064857 7.816856 6.845026 4.389813 19 C 6.826865 4.960193 4.705579 14.159939 3.846170 20 C 6.768937 4.565540 4.953568 13.457533 3.829731 21 C 6.083405 2.197314 1.321093 12.484042 3.520773 22 C 2.309352 6.452596 7.902836 7.752256 4.739258 23 C 7.345173 5.140462 5.021258 14.397387 4.310279 24 C 2.448507 6.838675 8.751084 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077594 4.057657 26 C 3.734551 7.966569 9.785676 4.820137 6.773431 27 C 2.820569 6.749383 8.844460 4.820504 5.594691 28 C 4.865309 8.866019 10.773644 3.501918 7.877855 29 C 4.202024 7.785945 9.923250 3.501742 6.886276 30 C 5.056062 8.788643 10.840591 2.586256 7.930873 31 C 6.448528 9.942083 12.019637 1.159566 9.250659 32 H 3.318612 4.916885 5.905595 10.905061 2.132820 33 H 3.018085 2.715260 4.196049 9.464983 2.150613 34 H 3.977916 3.295398 3.911181 11.034225 2.194112 35 H 2.727933 5.317469 7.084606 9.207684 2.809728 36 H 4.013362 5.452003 6.765721 10.959808 2.750795 37 H 3.219162 6.383883 7.831073 10.051012 3.485419 38 H 3.790169 2.022801 4.123735 9.716920 1.926986 39 H 5.191709 3.547281 4.890958 11.394983 2.708223 40 H 7.568750 5.763569 5.187660 15.010982 4.704392 41 H 7.498579 5.172760 5.592552 13.845916 4.699423 42 H 6.386904 3.221634 2.148621 13.041211 3.915792 43 H 3.348711 7.281885 8.626989 7.722458 5.747013 44 H 7.239646 2.096558 2.144267 12.325463 4.891236 45 H 4.094915 8.304050 9.957281 5.620078 7.044837 46 H 2.438958 6.065909 8.218775 5.636973 4.839040 47 H 5.828519 9.780653 11.619458 3.483779 8.844231 48 H 4.828578 7.985643 10.188080 3.483552 7.229968 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432156 5.994424 5.376884 22 C 3.901946 4.473705 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544362 6.993953 5.289877 3.574059 25 C 5.581897 3.464031 3.998317 6.491624 6.157109 26 C 6.148108 6.641942 8.275850 6.581935 4.716047 27 C 5.193731 5.855700 7.017939 5.293080 4.109123 28 C 7.334760 7.787349 9.377854 7.640406 5.960100 29 C 6.552104 7.126219 8.283880 6.557446 5.490831 30 C 7.512356 8.003351 9.385767 7.633689 6.287964 31 C 8.884058 9.332876 10.683601 8.931559 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517171 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427995 2.676876 3.756187 3.736642 39 H 3.718286 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039862 3.415770 5.640809 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944661 2.859096 3.758303 6.230453 5.516814 43 H 4.933402 5.329789 7.130543 5.814567 3.485201 44 H 6.436097 4.443676 4.779941 7.212150 7.011185 45 H 6.334653 6.773604 8.533630 6.910595 4.843364 46 H 4.539868 5.300210 6.186424 4.506455 3.702116 47 H 8.272124 8.666236 10.353251 8.623467 6.853536 48 H 7.012096 7.590805 8.540826 6.864730 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410796 4.182208 6.836692 4.138304 4.804058 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715271 1.466499 9.231353 9.083564 25 C 4.525766 4.135544 7.347484 5.119590 4.766157 26 C 9.090109 9.062557 2.502867 10.451031 10.430057 27 C 8.091968 7.500398 2.474437 9.379312 8.864619 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407834 8.663102 3.750576 10.676624 10.014316 30 C 10.429526 9.877749 4.258802 11.740445 11.245527 31 C 11.772406 11.092388 5.685471 13.067275 12.447992 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948164 4.200759 4.651269 4.234474 5.202710 35 H 4.557750 3.782404 4.045059 5.572970 4.940522 36 H 3.381215 2.936677 5.318398 4.156162 3.786677 37 H 4.560061 4.568749 4.300785 5.513566 5.517195 38 H 3.949285 2.842455 4.895572 4.994728 4.151016 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353324 4.695458 7.065948 4.017548 5.210540 43 H 7.544096 8.250254 2.210294 8.889742 9.512439 44 H 5.393296 4.648495 8.085404 5.858484 5.160688 45 H 9.206263 9.448589 2.733140 10.574178 10.794235 46 H 7.338462 6.552875 2.660271 8.577170 7.901419 47 H 11.206780 11.074439 4.640910 12.568385 12.452185 48 H 9.750464 8.750898 4.615153 10.960825 10.063848 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761448 8.801052 0.000000 24 C 7.896498 2.531827 9.738158 0.000000 25 C 2.087154 7.657225 5.202269 8.122700 0.000000 26 C 8.912065 3.017857 11.033335 1.399102 9.211227 27 C 8.141723 3.764940 9.692258 1.398723 8.032199 28 C 9.995430 4.397587 12.129768 2.417553 10.092160 29 C 9.312731 4.943826 10.918449 2.418304 9.024331 30 C 10.181268 5.202190 12.082160 2.792497 10.010651 31 C 11.436554 6.605410 13.347082 4.219185 11.123992 32 H 4.767348 4.221305 4.829482 5.677520 5.908322 33 H 3.238305 3.781005 6.088313 4.662169 3.880042 34 H 2.642330 4.406379 5.187466 5.937622 4.126722 35 H 6.316114 4.846486 5.701578 4.826163 6.494176 36 H 5.972461 5.788609 4.296659 6.344204 6.424806 37 H 6.863821 4.692734 5.909574 5.329493 7.510082 38 H 3.744418 5.590452 5.040290 5.599651 3.221454 39 H 4.668048 7.182965 3.362981 7.318969 4.213251 40 H 4.590021 8.502954 2.156413 9.959691 5.817715 41 H 5.635133 9.354001 2.137026 9.740805 5.273953 42 H 1.077114 6.822413 4.895929 8.238579 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441071 44 H 3.128030 8.504434 5.727310 8.732706 1.077061 45 H 9.000475 2.719287 11.276698 2.156617 9.517858 46 H 7.565512 4.027278 8.792227 2.139469 7.354047 47 H 10.826342 5.055452 13.115520 3.397027 10.980793 48 H 9.686594 5.882196 11.069690 3.398080 9.185852 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702916 5.016288 6.812745 6.247494 7.052013 34 H 6.926239 6.456363 8.163935 7.768366 8.540106 35 H 6.178324 4.575647 7.103819 5.757344 6.927435 36 H 7.654045 6.268893 8.694924 7.498412 8.630635 37 H 6.517150 5.458872 7.590521 6.699506 7.673560 38 H 6.893266 5.305075 7.759372 6.383452 7.540652 39 H 8.694854 6.926515 9.576438 7.997196 9.270022 40 H 11.122626 10.213087 12.353226 11.537694 12.547844 41 H 11.112819 9.388815 12.037329 10.458792 11.743687 42 H 9.189179 8.637806 10.351417 9.863894 10.662902 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824038 8.502765 10.603644 9.387234 10.406461 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370284 3.318743 0.000000 34 H 9.910101 2.561286 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899824 2.502468 4.719875 4.512884 1.770736 37 H 8.970886 2.478178 4.894820 4.821650 1.768291 38 H 8.713519 4.021779 2.544967 3.482257 3.454437 39 H 10.416531 4.278550 4.487977 4.651809 3.448758 40 H 13.901112 4.516160 6.118424 4.701613 6.455989 41 H 12.881665 5.766111 6.551622 6.204153 5.486875 42 H 11.964163 4.685929 3.630311 2.540546 6.708154 43 H 6.614303 5.154664 4.596286 5.166269 5.904618 44 H 11.432552 6.842593 4.767229 5.174700 7.102952 45 H 4.570281 6.834509 5.858940 6.894096 6.664664 46 H 4.584586 5.546183 4.578688 5.999417 3.685750 47 H 2.667728 8.937562 7.673798 8.976772 8.131335 48 H 2.667347 8.015279 6.767090 8.330911 5.952959 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061801 4.609106 2.381027 0.000000 40 H 4.977628 6.181695 5.966463 4.938707 0.000000 41 H 4.436649 6.201672 4.705751 2.493301 4.286134 42 H 6.206943 6.988947 4.556939 5.337556 4.233915 43 H 6.830298 5.665755 6.565539 8.234423 9.341187 44 H 7.102131 8.264605 3.738331 4.569032 6.585339 45 H 7.989588 6.769705 7.381951 9.192485 11.158728 46 H 5.410907 4.803099 4.450004 5.924875 9.460792 47 H 9.690189 8.521529 8.767040 10.624916 13.251739 48 H 7.718316 7.075676 6.509000 7.981449 11.877585 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468217 4.156292 9.291960 0.000000 45 H 11.550368 9.158316 2.244308 10.207777 0.000000 46 H 8.378513 8.120781 4.776521 7.797248 4.282076 47 H 13.082083 11.137504 4.688811 11.499861 2.448289 48 H 10.402315 10.322774 6.323703 9.440750 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011499855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613338411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 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 0.000000704 -0.000003405 -0.000002061 2 9 0.000000410 -0.000003322 -0.000000834 3 9 0.000000163 0.000000011 -0.000000492 4 8 -0.000000204 0.000001348 0.000000667 5 7 -0.000000355 -0.000001720 0.000002884 6 7 0.000000398 0.000000070 -0.000001386 7 7 -0.000000642 0.000000008 0.000004132 8 7 -0.000000877 -0.000002003 0.000005171 9 7 -0.000000378 0.000004830 0.000000351 10 6 0.000000032 -0.000000277 -0.000000064 11 6 0.000000397 -0.000000540 -0.000001804 12 6 -0.000000280 -0.000001790 0.000001265 13 6 0.000000025 -0.000000220 -0.000000157 14 6 0.000000608 0.000000981 -0.000003124 15 6 0.000000333 -0.000000976 -0.000001653 16 6 0.000000137 -0.000001790 -0.000000507 17 6 -0.000000125 0.000001407 0.000000149 18 6 0.000000365 -0.000000694 -0.000001318 19 6 0.000000373 -0.000001696 -0.000000624 20 6 -0.000000145 0.000001500 0.000000043 21 6 -0.000000751 -0.000002878 0.000003539 22 6 0.000000529 -0.000002352 -0.000001713 23 6 0.000000018 -0.000000046 -0.000000499 24 6 0.000000168 0.000000468 -0.000000951 25 6 -0.000001310 -0.000000865 0.000005093 26 6 0.000000227 -0.000000195 -0.000001040 27 6 -0.000000031 0.000002337 -0.000000622 28 6 0.000000108 0.000000892 -0.000000596 29 6 -0.000000269 0.000003441 -0.000000265 30 6 -0.000000142 0.000002729 -0.000000280 31 6 -0.000000239 0.000003900 0.000000077 32 1 0.000000649 -0.000001807 -0.000002412 33 1 -0.000000251 -0.000001629 0.000001649 34 1 0.000000045 -0.000003165 0.000000799 35 1 0.000000432 0.000002203 -0.000002590 36 1 0.000000597 0.000001341 -0.000003180 37 1 0.000000904 0.000000723 -0.000004410 38 1 -0.000000509 0.000001415 0.000001924 39 1 -0.000000288 0.000002601 0.000000477 40 1 0.000000390 -0.000002920 -0.000001027 41 1 -0.000000230 0.000002767 0.000000233 42 1 -0.000000375 -0.000004191 0.000003147 43 1 0.000000586 -0.000003386 -0.000001683 44 1 -0.000001351 0.000000402 0.000006250 45 1 0.000000409 -0.000001600 -0.000001347 46 1 -0.000000044 0.000002861 -0.000000540 47 1 0.000000123 0.000000371 -0.000000726 48 1 -0.000000335 0.000004863 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 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 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 5.09D-11 DEPred=-3.23D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.43784063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88959 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 0.00000 0.00000 0.00000 0.00000 1.30981 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 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0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.489752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564376 2.599751 2 9 0 -3.557552 -0.955302 1.729928 3 9 0 -6.923242 -0.957194 -1.512705 4 8 0 -0.782802 0.323096 -1.210243 5 7 0 -2.190550 1.985939 0.815598 6 7 0 1.565210 -1.041313 0.233670 7 7 0 -1.982721 2.729267 -0.292250 8 7 0 -3.806389 3.454608 0.811069 9 7 0 8.667094 0.760897 -1.745556 10 6 0 -1.503991 -0.181538 -0.113307 11 6 0 -0.863008 -1.542944 0.272749 12 6 0 -1.380971 0.814011 1.059726 13 6 0 -2.968602 -0.394068 -0.487072 14 6 0 -0.774515 -2.470677 -0.935642 15 6 0 0.493457 -1.360922 0.887026 16 6 0 -3.929610 -0.773156 0.442978 17 6 0 -3.407208 -0.213268 -1.795955 18 6 0 2.658375 -0.932555 1.061920 19 6 0 -5.260544 -0.969100 0.133824 20 6 0 -4.733944 -0.399381 -2.159471 21 6 0 -3.286354 2.421594 1.449607 22 6 0 2.399052 -1.179722 2.382777 23 6 0 -5.637133 -0.774505 -1.182900 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976778 3.597028 -0.247075 26 6 0 5.120961 -0.528567 1.253769 27 6 0 4.037075 -0.265625 -0.881590 28 6 0 6.333038 -0.185188 0.687661 29 6 0 5.244452 0.078375 -1.459399 30 6 0 6.401140 0.120772 -0.675783 31 6 0 7.651167 0.474083 -1.265737 32 1 0 -1.516321 -1.984647 1.025802 33 1 0 -0.338651 1.115815 1.145262 34 1 0 -1.705262 0.377020 1.998950 35 1 0 -0.101528 -2.047650 -1.677054 36 1 0 -1.756194 -2.607067 -1.386127 37 1 0 -0.393824 -3.444344 -0.632706 38 1 0 -1.026850 1.259203 -1.300689 39 1 0 -2.679462 0.074653 -2.539643 40 1 0 -5.971753 -1.258832 0.891605 41 1 0 -5.066907 -0.258251 -3.176692 42 1 0 -3.653781 1.967939 2.354798 43 1 0 3.073765 -1.158458 3.221044 44 1 0 -3.098791 4.356365 -1.001117 45 1 0 5.085997 -0.768541 2.306832 46 1 0 3.137358 -0.300004 -1.477273 47 1 0 7.227822 -0.154584 1.292060 48 1 0 5.298344 0.314857 -2.512178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941217 3.369806 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075655 4.858871 7 N 5.852265 4.488357 6.283968 2.841158 1.350206 8 N 7.008608 4.511489 5.880365 4.799391 2.183563 9 N 9.328481 12.824441 15.686447 9.475165 11.222685 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543383 2.883947 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282648 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921527 4.310578 5.664835 19 C 6.520938 2.334078 2.340035 4.850408 4.315314 20 C 7.351552 4.101265 2.349997 4.127291 4.583627 21 C 5.785901 3.399346 5.780870 4.212633 1.338862 22 C 1.710311 5.996474 10.105912 5.029160 5.791537 23 C 7.462319 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626104 11.066795 5.110363 6.666146 25 C 6.972023 4.996954 6.157706 4.057075 2.083995 26 C 4.692373 8.702036 12.365271 6.453767 7.744219 27 C 4.963142 8.060647 11.000233 4.866808 6.836175 28 C 6.063411 9.975127 13.459813 7.382112 8.796687 29 C 6.277318 9.418894 12.211798 6.037364 8.005852 30 C 6.748412 10.301502 13.394089 7.206637 8.917410 31 C 8.171193 11.689848 14.646602 8.435503 10.172367 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236826 3.872039 7.397229 2.524694 2.072516 34 H 3.184698 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974420 6.910274 2.510474 5.181425 36 H 4.820697 3.960179 5.425540 3.092617 5.111943 37 H 3.909468 4.667606 7.042273 3.831247 5.900320 38 H 5.131438 4.526934 6.302762 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938969 2.573574 2.603272 5.817686 4.983152 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648173 2.990830 5.848364 4.863903 2.123796 43 H 2.442502 6.799932 11.062958 6.058418 6.586837 44 H 7.925248 5.990232 6.566739 4.655620 3.121582 45 H 4.421345 8.664793 12.603423 6.928513 7.922063 46 H 4.892423 7.452340 10.082104 3.978343 6.234532 47 H 6.760323 10.823916 14.448650 8.405938 9.670294 48 H 7.097916 9.901296 12.328188 6.218958 8.363620 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589601 10.927265 13.014614 0.000000 10 C 3.206181 2.955333 4.401939 10.344243 0.000000 11 C 2.479799 4.452501 5.824844 10.010198 1.553488 12 C 3.578348 2.420361 3.594055 10.432451 1.543457 13 C 4.636145 3.281027 4.147212 11.760405 1.526419 14 C 2.980719 5.377094 6.881298 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074052 4.245546 12.877109 2.557947 17 C 5.434148 3.598444 4.517658 12.113640 2.540580 18 C 1.375804 6.064857 7.816860 6.845027 4.389815 19 C 6.826866 4.960200 4.705574 14.159945 3.846170 20 C 6.768939 4.565543 4.953554 13.457540 3.829731 21 C 6.083412 2.197314 1.321092 12.484066 3.520770 22 C 2.309352 6.452588 7.902833 7.752256 4.739256 23 C 7.345175 5.140468 5.021248 14.397393 4.310279 24 C 2.448508 6.838680 8.751094 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077617 4.057654 26 C 3.734552 7.966552 9.785666 4.820137 6.773427 27 C 2.820569 6.749417 8.844498 4.820504 5.594706 28 C 4.865310 8.866009 10.773640 3.501919 7.877854 29 C 4.202024 7.785980 9.923291 3.501742 6.886290 30 C 5.056063 8.788656 10.840611 2.586256 7.930880 31 C 6.448529 9.942099 12.019661 1.159566 9.250667 32 H 3.318612 4.916887 5.905592 10.905061 2.132821 33 H 3.018093 2.715259 4.196051 9.465000 2.150613 34 H 3.977923 3.295398 3.911182 11.034240 2.194112 35 H 2.727929 5.317472 7.084603 9.207679 2.809729 36 H 4.013360 5.452003 6.765713 10.959804 2.750794 37 H 3.219159 6.383884 7.831068 10.051006 3.485419 38 H 3.790172 2.022802 4.123732 9.716931 1.926986 39 H 5.191713 3.547280 4.890943 11.394991 2.708223 40 H 7.568752 5.763577 5.187658 15.010988 4.704393 41 H 7.498582 5.172763 5.592536 13.845923 4.699424 42 H 6.386912 3.221634 2.148621 13.041235 3.915788 43 H 3.348711 7.281874 8.626986 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325486 4.891233 45 H 4.094917 8.304015 9.957250 5.620078 7.044827 46 H 2.438958 6.065968 8.218834 5.636973 4.839065 47 H 5.828520 9.780630 11.619442 3.483780 8.844226 48 H 4.828578 7.985697 10.188138 3.483552 7.229989 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400775 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803955 2.431744 4.633045 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901946 4.473702 6.137181 4.769695 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544370 6.993956 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148109 6.641934 8.275847 6.581941 4.716048 27 C 5.193732 5.855727 7.017952 5.293068 4.109124 28 C 7.334761 7.787346 9.377853 7.640410 5.960101 29 C 6.552104 7.126246 8.283892 6.557434 5.490832 30 C 7.512357 8.003363 9.385773 7.633686 6.287965 31 C 8.884059 9.332890 10.683609 8.931556 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039864 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323698 6.974764 42 H 4.944659 2.859096 3.758294 6.230448 5.516816 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436094 4.443675 4.779938 7.212146 7.011184 45 H 6.334655 6.773583 8.533622 6.910608 4.843366 46 H 4.539868 5.300253 6.186444 4.506432 3.702116 47 H 8.272125 8.666225 10.353247 8.623475 6.853537 48 H 7.012096 7.590843 8.540844 6.864712 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410792 4.182197 6.836697 4.138299 4.804046 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715274 1.466499 9.231356 9.083567 25 C 4.525767 4.135535 7.347485 5.119590 4.766149 26 C 9.090107 9.062554 2.502867 10.451029 10.430056 27 C 8.091979 7.500409 2.474437 9.379321 8.864629 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407845 8.663114 3.750576 10.676634 10.014327 30 C 10.429531 9.877756 4.258802 11.740450 11.245532 31 C 11.772413 11.092395 5.685472 13.067281 12.447999 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631107 5.440121 5.704006 34 H 2.948165 4.200757 4.651273 4.234473 5.202709 35 H 4.557749 3.782408 4.045056 5.572970 4.940526 36 H 3.381212 2.936678 5.318397 4.156159 3.786678 37 H 4.560057 4.568750 4.300786 5.513562 5.517196 38 H 3.949288 2.842457 4.895570 4.994731 4.151019 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353317 4.695446 7.065955 4.017538 5.210526 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393298 4.648487 8.085404 5.858486 5.160682 45 H 9.206255 9.448583 2.733140 10.574172 10.794230 46 H 7.338478 6.552894 2.660272 8.577184 7.901434 47 H 11.206777 11.074436 4.640910 12.568382 12.452182 48 H 9.750479 8.750915 4.615154 10.960839 10.063863 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761439 8.801052 0.000000 24 C 7.896509 2.531827 9.738160 0.000000 25 C 2.087154 7.657219 5.202265 8.122707 0.000000 26 C 8.912057 3.017856 11.033333 1.399103 9.211213 27 C 8.141759 3.764941 9.692267 1.398724 8.032236 28 C 9.995428 4.397586 12.129768 2.417553 10.092153 29 C 9.312768 4.943827 10.918459 2.418304 9.024371 30 C 10.181288 5.202190 12.082165 2.792497 10.010669 31 C 11.436576 6.605410 13.347088 4.219186 11.124013 32 H 4.767346 4.221306 4.829483 5.677521 5.908320 33 H 3.238308 3.780999 6.088313 4.662178 3.880042 34 H 2.642331 4.406377 5.187465 5.937630 4.126722 35 H 6.316112 4.846486 5.701579 4.826160 6.494174 36 H 5.972454 5.788611 4.296658 6.344202 6.424800 37 H 6.863817 4.692739 5.909572 5.329491 7.510078 38 H 3.744415 5.590445 5.040293 5.599654 3.221451 39 H 4.668036 7.182964 3.362981 7.318973 4.213239 40 H 4.590018 8.502954 2.156412 9.959694 5.817718 41 H 5.635120 9.354001 2.137026 9.740808 5.273943 42 H 1.077115 6.822415 4.895916 8.238591 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441064 44 H 3.128030 8.504427 5.727308 8.732712 1.077061 45 H 9.000448 2.719285 11.276692 2.156617 9.517824 46 H 7.565567 4.027280 8.792241 2.139469 7.354107 47 H 10.826329 5.055451 13.115517 3.397027 10.980773 48 H 9.686647 5.882197 11.069704 3.398080 9.185912 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702906 5.016322 6.812741 6.247526 7.052028 34 H 6.926234 6.456387 8.163934 7.768391 8.540118 35 H 6.178328 4.575632 7.103821 5.757331 6.927431 36 H 7.654050 6.268881 8.694928 7.498401 8.630632 37 H 6.517162 5.458852 7.590529 6.699487 7.673555 38 H 6.893255 5.305099 7.759365 6.383476 7.540661 39 H 8.694852 6.926528 9.576437 7.997209 9.270029 40 H 11.122624 10.213095 12.353226 11.537703 12.547849 41 H 11.112817 9.388825 12.037329 10.458802 11.743692 42 H 9.189174 8.637840 10.351418 9.863930 10.662921 43 H 2.908255 4.307752 4.241243 5.305486 5.281393 44 H 9.824022 8.502803 10.603635 9.387275 10.406478 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370301 3.318742 0.000000 34 H 9.910115 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970880 2.478177 4.894821 4.821650 1.768291 38 H 8.713530 4.021779 2.544966 3.482256 3.454439 39 H 10.416538 4.278553 4.487977 4.651808 3.448764 40 H 13.901118 4.516160 6.118425 4.701613 6.455988 41 H 12.881672 5.766113 6.551621 6.204151 5.486880 42 H 11.964186 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154665 4.596279 5.166267 5.904618 44 H 11.432573 6.842591 4.767229 5.174700 7.102949 45 H 4.570281 6.834512 5.858912 6.894078 6.664675 46 H 4.584586 5.546182 4.578741 5.999455 3.685724 47 H 2.667728 8.937564 7.673785 8.976763 8.131341 48 H 2.667347 8.015277 6.767135 8.330945 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977624 6.181689 5.966466 4.938707 0.000000 41 H 4.436651 6.201674 4.705753 2.493301 4.286134 42 H 6.206935 6.988942 4.556936 5.337544 4.233908 43 H 6.830301 5.665761 6.565531 8.234422 9.341186 44 H 7.102125 8.264602 3.738328 4.569021 6.585343 45 H 7.989600 6.769730 7.381927 9.192478 11.158723 46 H 5.410887 4.803063 4.450048 5.924896 9.460805 47 H 9.690196 8.521545 8.767026 10.624912 13.251736 48 H 7.718299 7.075647 6.509037 7.981468 11.877597 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468910 0.000000 44 H 5.468207 4.156292 9.291952 0.000000 45 H 11.550363 9.158294 2.244303 10.207740 0.000000 46 H 8.378528 8.120831 4.776523 7.797310 4.282076 47 H 13.082081 11.137495 4.688809 11.499837 2.448288 48 H 10.402329 10.322823 6.323705 9.440814 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009313951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611152459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003265 -0.000001928 2 9 0.000000401 -0.000003343 -0.000000818 3 9 0.000000138 0.000000017 -0.000000524 4 8 -0.000000239 0.000001349 0.000000607 5 7 -0.000000616 -0.000001803 0.000003204 6 7 0.000000283 0.000000138 -0.000001307 7 7 -0.000000862 -0.000000230 0.000003565 8 7 -0.000000863 -0.000002495 0.000004971 9 7 -0.000000374 0.000004832 0.000000357 10 6 0.000000077 -0.000000316 0.000000009 11 6 0.000000431 -0.000000640 -0.000001837 12 6 -0.000000090 -0.000001907 0.000001344 13 6 0.000000095 -0.000000183 -0.000000073 14 6 0.000000609 0.000001021 -0.000003080 15 6 0.000000610 -0.000000990 -0.000001840 16 6 0.000000192 -0.000001733 -0.000000487 17 6 -0.000000171 0.000001409 0.000000061 18 6 0.000000227 -0.000000643 -0.000001532 19 6 0.000000235 -0.000001693 -0.000000737 20 6 -0.000000116 0.000001497 0.000000033 21 6 -0.000000724 -0.000002664 0.000003723 22 6 0.000000551 -0.000002513 -0.000001631 23 6 0.000000097 -0.000000062 -0.000000373 24 6 0.000000193 0.000000499 -0.000000992 25 6 -0.000001092 -0.000000260 0.000005427 26 6 0.000000203 -0.000000212 -0.000001039 27 6 -0.000000013 0.000002342 -0.000000560 28 6 0.000000091 0.000000910 -0.000000741 29 6 -0.000000134 0.000003462 -0.000000176 30 6 -0.000000076 0.000002767 -0.000000348 31 6 -0.000000427 0.000003842 0.000000154 32 1 0.000000620 -0.000001813 -0.000002358 33 1 -0.000000225 -0.000001611 0.000001644 34 1 0.000000021 -0.000003165 0.000000800 35 1 0.000000410 0.000002202 -0.000002586 36 1 0.000000597 0.000001332 -0.000003186 37 1 0.000000908 0.000000732 -0.000004426 38 1 -0.000000526 0.000001458 0.000001906 39 1 -0.000000251 0.000002608 0.000000466 40 1 0.000000430 -0.000002912 -0.000001009 41 1 -0.000000233 0.000002761 0.000000248 42 1 -0.000000346 -0.000004191 0.000003023 43 1 0.000000612 -0.000003411 -0.000001652 44 1 -0.000001356 0.000000409 0.000006198 45 1 0.000000403 -0.000001628 -0.000001346 46 1 -0.000000072 0.000002878 -0.000000539 47 1 0.000000141 0.000000343 -0.000000711 48 1 -0.000000352 0.000004877 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 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 0.000000265 RMS 0.000000039 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.82D-11 DEPred=-6.49D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.22055406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.879253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564387 2.599755 2 9 0 -3.557551 -0.955282 1.729934 3 9 0 -6.923244 -0.957193 -1.512696 4 8 0 -0.782801 0.323079 -1.210252 5 7 0 -2.190541 1.985940 0.815581 6 7 0 1.565207 -1.041314 0.233676 7 7 0 -1.982716 2.729258 -0.292275 8 7 0 -3.806371 3.454619 0.811053 9 7 0 8.667080 0.760929 -1.745550 10 6 0 -1.503989 -0.181545 -0.113311 11 6 0 -0.863010 -1.542950 0.272754 12 6 0 -1.380963 0.814013 1.059715 13 6 0 -2.968601 -0.394072 -0.487072 14 6 0 -0.774518 -2.470691 -0.935630 15 6 0 0.493455 -1.360927 0.887031 16 6 0 -3.929609 -0.773147 0.442983 17 6 0 -3.407207 -0.213285 -1.795956 18 6 0 2.658373 -0.932560 1.061924 19 6 0 -5.260545 -0.969089 0.133832 20 6 0 -4.733944 -0.399397 -2.159469 21 6 0 -3.286337 2.421607 1.449596 22 6 0 2.399051 -1.179733 2.382780 23 6 0 -5.637134 -0.774506 -1.182894 24 6 0 3.955783 -0.572924 0.480540 25 6 0 -2.976766 3.597027 -0.247097 26 6 0 5.120967 -0.528616 1.253761 27 6 0 4.037058 -0.265569 -0.881574 28 6 0 6.333041 -0.185229 0.687653 29 6 0 5.244433 0.078440 -1.459382 30 6 0 6.401131 0.120788 -0.675778 31 6 0 7.651155 0.474108 -1.265732 32 1 0 -1.516324 -1.984646 1.025810 33 1 0 -0.338643 1.115815 1.145246 34 1 0 -1.705253 0.377029 1.998943 35 1 0 -0.101531 -2.047670 -1.677045 36 1 0 -1.756198 -2.607082 -1.386115 37 1 0 -0.393830 -3.444357 -0.632687 38 1 0 -1.026848 1.259186 -1.300705 39 1 0 -2.679460 0.074626 -2.539648 40 1 0 -5.971754 -1.258809 0.891617 41 1 0 -5.066907 -0.258276 -3.176691 42 1 0 -3.653760 1.967961 2.354792 43 1 0 3.073766 -1.158469 3.221048 44 1 0 -3.098781 4.356359 -1.001145 45 1 0 5.086012 -0.768638 2.306814 46 1 0 3.137333 -0.299911 -1.477247 47 1 0 7.227833 -0.154664 1.292043 48 1 0 5.298316 0.314966 -2.512151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518649 4.240064 6.279778 0.000000 5 N 4.941228 3.369800 6.039983 2.975036 0.000000 6 N 2.557699 5.337494 8.666642 3.075652 4.858860 7 N 5.852279 4.488349 6.283962 2.841158 1.350206 8 N 7.008617 4.511483 5.880374 4.799395 2.183562 9 N 9.328480 12.824429 15.686439 9.475152 11.222655 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119180 6.344871 2.384912 3.809208 12 C 3.543394 2.883944 6.361709 2.398242 1.445141 13 C 4.970101 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140890 6.358499 2.807248 4.993338 15 C 1.743265 4.157606 7.805710 2.977130 4.290741 16 C 5.210181 1.351978 3.580559 3.719852 3.282644 17 C 6.197019 3.606254 3.605018 2.741941 3.624499 18 C 2.533469 6.251757 9.921525 4.310579 5.664830 19 C 6.520939 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101265 2.349997 4.127290 4.583629 21 C 5.785909 3.399342 5.780879 4.212636 1.338861 22 C 1.710312 5.996474 10.105912 5.029166 5.791542 23 C 7.462319 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626098 11.066792 5.110360 6.666133 25 C 6.972035 4.996947 6.157707 4.057078 2.083995 26 C 4.692374 8.702038 12.365273 6.453776 7.744233 27 C 4.963141 8.060631 11.000222 4.866783 6.836126 28 C 6.063411 9.975127 13.459813 7.382116 8.796692 29 C 6.277317 9.418878 12.211787 6.037339 8.005801 30 C 6.748412 10.301492 13.394083 7.206626 8.917386 31 C 8.171193 11.689837 14.646595 8.435491 10.172339 32 H 2.788438 2.392068 6.060895 3.296002 4.032905 33 H 3.236841 3.872038 7.397229 2.524693 2.072516 34 H 3.184706 2.297482 6.429556 3.339576 2.055346 35 H 4.386815 4.974424 6.910276 2.510473 5.181424 36 H 4.820692 3.960187 5.425543 3.092616 5.111944 37 H 3.909459 4.667613 7.042276 3.831247 5.900320 38 H 5.131450 4.526931 6.302758 0.971616 2.522106 39 H 6.390515 4.478960 4.486533 2.329450 3.892265 40 H 6.938970 2.573574 2.603272 5.817685 4.983147 41 H 8.298902 5.180632 2.589083 4.749571 5.408163 42 H 5.648177 2.990828 5.848378 4.863907 2.123795 43 H 2.442502 6.799932 11.062958 6.058425 6.586843 44 H 7.925261 5.990225 6.566737 4.655624 3.121583 45 H 4.421346 8.664803 12.603430 6.928533 7.922102 46 H 4.892420 7.452316 10.082088 3.978298 6.234454 47 H 6.760324 10.823920 14.448654 8.405949 9.670314 48 H 7.097914 9.901273 12.328172 6.218922 8.363548 6 7 8 9 10 6 N 0.000000 7 N 5.203998 0.000000 8 N 7.028558 2.251488 0.000000 9 N 7.589600 10.927236 13.014575 0.000000 10 C 3.206176 2.955331 4.401943 10.344230 0.000000 11 C 2.479798 4.452501 5.824846 10.010196 1.553487 12 C 3.578337 2.420361 3.594055 10.432426 1.543457 13 C 4.636142 3.281023 4.147217 11.760394 1.526419 14 C 2.980723 5.377092 6.881303 10.012149 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526144 16 C 5.505336 4.074045 4.245546 12.877098 2.557947 17 C 5.434145 3.598443 4.517670 12.113630 2.540579 18 C 1.375804 6.064856 7.816853 6.845026 4.389813 19 C 6.826864 4.960192 4.705575 14.159936 3.846170 20 C 6.768937 4.565540 4.953568 13.457531 3.829731 21 C 6.083401 2.197314 1.321092 12.484030 3.520773 22 C 2.309352 6.452598 7.902836 7.752256 4.739258 23 C 7.345173 5.140461 5.021257 14.397385 4.310279 24 C 2.448507 6.838671 8.751078 5.378751 5.505901 25 C 6.509598 1.320303 1.352112 12.077581 4.057657 26 C 3.734550 7.966573 9.785679 4.820137 6.773432 27 C 2.820569 6.749366 8.844442 4.820504 5.594684 28 C 4.865308 8.866020 10.773644 3.501918 7.877854 29 C 4.202023 7.785927 9.923231 3.501742 6.886269 30 C 5.056061 8.788634 10.840581 2.586256 7.930870 31 C 6.448527 9.942072 12.019625 1.159566 9.250655 32 H 3.318612 4.916885 5.905593 10.905061 2.132820 33 H 3.018080 2.715261 4.196049 9.464972 2.150613 34 H 3.977911 3.295398 3.911181 11.034216 2.194112 35 H 2.727933 5.317470 7.084607 9.207685 2.809729 36 H 4.013363 5.452002 6.765720 10.959809 2.750795 37 H 3.219165 6.383883 7.831072 10.051019 3.485419 38 H 3.790168 2.022802 4.123735 9.716913 1.926986 39 H 5.191709 3.547282 4.890959 11.394981 2.708223 40 H 7.568750 5.763568 5.187656 15.010978 4.704393 41 H 7.498579 5.172761 5.592553 13.845915 4.699423 42 H 6.386900 3.221634 2.148621 13.041198 3.915792 43 H 3.348711 7.281886 8.626989 7.722458 5.747013 44 H 7.239643 2.096558 2.144267 12.325451 4.891235 45 H 4.094915 8.304063 9.957293 5.620079 7.044841 46 H 2.438958 6.065882 8.218749 5.636973 4.839029 47 H 5.828518 9.780659 11.619463 3.483779 8.844232 48 H 4.828578 7.985617 10.188053 3.483552 7.229959 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838858 4.483990 17 C 3.538433 3.649091 1.392206 3.573107 4.871413 18 C 3.659986 4.400768 5.861074 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850051 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126288 21 C 4.793243 2.523255 3.432155 5.994424 5.376883 22 C 3.901946 4.473705 6.137182 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919846 5.544357 6.993951 5.289878 3.574059 25 C 5.581897 3.464031 3.998315 6.491623 6.157109 26 C 6.148107 6.641943 8.275851 6.581932 4.716047 27 C 5.193731 5.855686 7.017934 5.293086 4.109123 28 C 7.334759 7.787347 9.377854 7.640405 5.960099 29 C 6.552103 7.126205 8.283875 6.557451 5.490831 30 C 7.512355 8.003343 9.385764 7.633691 6.287964 31 C 8.884057 9.332867 10.683598 8.931561 7.696390 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715772 1.085481 2.893254 4.193745 3.015155 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727178 38 H 3.217854 2.427995 2.676876 3.756186 3.736643 39 H 3.718286 3.897204 2.125170 3.560943 4.885727 40 H 5.153931 5.039862 3.415770 5.640811 6.466018 41 H 5.587649 5.716916 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758303 6.230453 5.516812 43 H 4.933402 5.329789 7.130543 5.814567 3.485201 44 H 6.436096 4.443676 4.779939 7.212150 7.011185 45 H 6.334652 6.773611 8.533633 6.910589 4.843363 46 H 4.539867 5.300190 6.186416 4.506464 3.702115 47 H 8.272123 8.666238 10.353252 8.623464 6.853535 48 H 7.012096 7.590787 8.540819 6.864738 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743597 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410795 4.182209 6.836688 4.138303 4.804059 22 C 6.631747 7.218622 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888023 7.715270 1.466499 9.231352 9.083563 25 C 4.525764 4.135543 7.347482 5.119587 4.766156 26 C 9.090109 9.062558 2.502867 10.451031 10.430059 27 C 8.091964 7.500394 2.474436 9.379308 8.864616 28 C 10.282388 10.051942 3.768524 11.633245 11.429355 29 C 9.407829 8.663098 3.750575 10.676620 10.014313 30 C 10.429523 9.877748 4.258802 11.740443 11.245526 31 C 11.772403 11.092386 5.685471 13.067273 12.447991 32 H 2.762492 3.830865 4.305379 3.980725 4.797093 33 H 4.117814 4.453455 3.631100 5.440120 5.704006 34 H 2.948165 4.200759 4.651265 4.234474 5.202711 35 H 4.557753 3.782407 4.045058 5.572974 4.940526 36 H 3.381218 2.936676 5.318398 4.156165 3.786677 37 H 4.560062 4.568748 4.300787 5.513567 5.517195 38 H 3.949285 2.842455 4.895572 4.994727 4.151016 39 H 3.343304 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353324 4.695459 7.065943 4.017547 5.210541 43 H 7.544096 8.250255 2.210294 8.889741 9.512439 44 H 5.393293 4.648494 8.085403 5.858480 5.160687 45 H 9.206265 9.448593 2.733140 10.574180 10.794238 46 H 7.338455 6.552869 2.660271 8.577164 7.901414 47 H 11.206781 11.074441 4.640910 12.568386 12.452187 48 H 9.750457 8.750892 4.615153 10.960820 10.063844 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761448 8.801052 0.000000 24 C 7.896492 2.531827 9.738157 0.000000 25 C 2.087154 7.657226 5.202267 8.122696 0.000000 26 C 8.912067 3.017857 11.033335 1.399102 9.211232 27 C 8.141707 3.764939 9.692255 1.398723 8.032181 28 C 9.995429 4.397587 12.129769 2.417552 10.092162 29 C 9.312713 4.943825 10.918446 2.418304 9.024312 30 C 10.181259 5.202190 12.082158 2.792497 10.010642 31 C 11.436543 6.605409 13.347080 4.219185 11.123981 32 H 4.767348 4.221306 4.829481 5.677520 5.908321 33 H 3.238306 3.781005 6.088313 4.662163 3.880042 34 H 2.642330 4.406377 5.187466 5.937617 4.126722 35 H 6.316115 4.846484 5.701581 4.826163 6.494177 36 H 5.972461 5.788609 4.296661 6.344204 6.424805 37 H 6.863821 4.692734 5.909574 5.329496 7.510081 38 H 3.744418 5.590454 5.040290 5.599649 3.221455 39 H 4.668049 7.182966 3.362981 7.318969 4.213251 40 H 4.590019 8.502953 2.156413 9.959690 5.817712 41 H 5.635134 9.354002 2.137026 9.740805 5.273952 42 H 1.077114 6.822411 4.895929 8.238572 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441073 44 H 3.128030 8.504436 5.727307 8.732702 1.077061 45 H 9.000484 2.719288 11.276700 2.156617 9.517872 46 H 7.565488 4.027277 8.792222 2.139469 7.354020 47 H 10.826346 5.055453 13.115521 3.397026 10.980801 48 H 9.686570 5.882195 11.069686 3.398080 9.185825 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702917 5.016271 6.812743 6.247477 7.052004 34 H 6.926238 6.456350 8.163933 7.768353 8.540098 35 H 6.178320 4.575651 7.103816 5.757348 6.927436 36 H 7.654042 6.268897 8.694922 7.498415 8.630636 37 H 6.517148 5.458883 7.590521 6.699517 7.673566 38 H 6.893270 5.305063 7.759373 6.383440 7.540647 39 H 8.694856 6.926512 9.576439 7.997192 9.270021 40 H 11.122626 10.213083 12.353225 11.537690 12.547841 41 H 11.112821 9.388813 12.037330 10.458789 11.743686 42 H 9.189179 8.637790 10.351415 9.863877 10.662891 43 H 2.908258 4.307749 4.241245 5.305485 5.281393 44 H 9.824044 8.502747 10.603647 9.387214 10.406452 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370273 3.318743 0.000000 34 H 9.910092 2.561287 1.772634 0.000000 35 H 8.162885 3.051399 4.246078 4.686574 0.000000 36 H 9.899825 2.502468 4.719874 4.512885 1.770736 37 H 8.970892 2.478177 4.894819 4.821649 1.768291 38 H 8.713513 4.021779 2.544967 3.482257 3.454438 39 H 10.416529 4.278548 4.487978 4.651810 3.448760 40 H 13.901109 4.516160 6.118424 4.701613 6.455993 41 H 12.881664 5.766109 6.551622 6.204154 5.486878 42 H 11.964151 4.685929 3.630311 2.540546 6.708154 43 H 6.614303 5.154664 4.596287 5.166267 5.904617 44 H 11.432542 6.842592 4.767230 5.174700 7.102953 45 H 4.570281 6.834507 5.858949 6.894101 6.664657 46 H 4.584586 5.546184 4.578663 5.999400 3.685760 47 H 2.667728 8.937561 7.673801 8.976772 8.131330 48 H 2.667347 8.015280 6.767068 8.330895 5.952966 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061798 4.609105 2.381027 0.000000 40 H 4.977632 6.181696 5.966463 4.938707 0.000000 41 H 4.436649 6.201671 4.705751 2.493301 4.286134 42 H 6.206943 6.988946 4.556939 5.337558 4.233914 43 H 6.830298 5.665754 6.565542 8.234424 9.341186 44 H 7.102129 8.264604 3.738331 4.569033 6.585335 45 H 7.989583 6.769697 7.381959 9.192489 11.158730 46 H 5.410915 4.803117 4.449984 5.924868 9.460787 47 H 9.690185 8.521526 8.767045 10.624918 13.251739 48 H 7.718322 7.075692 6.508982 7.981443 11.877579 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392881 7.468907 0.000000 44 H 5.468216 4.156292 9.291963 0.000000 45 H 11.550371 9.158324 2.244310 10.207792 0.000000 46 H 8.378509 8.120759 4.776519 7.797220 4.282076 47 H 13.082086 11.137506 4.688812 11.499869 2.448289 48 H 10.402311 10.322752 6.323702 9.440722 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900764 0.0620321 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 3115.4013613326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3615451857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2796 2466. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003280 -0.000002110 2 9 0.000000403 -0.000003330 -0.000000850 3 9 0.000000089 0.000000005 -0.000000523 4 8 -0.000000225 0.000001391 0.000000667 5 7 -0.000000419 -0.000001674 0.000002804 6 7 0.000000272 0.000000101 -0.000001478 7 7 -0.000000781 -0.000000122 0.000004298 8 7 -0.000001050 -0.000001909 0.000005192 9 7 -0.000000398 0.000004816 0.000000368 10 6 -0.000000050 -0.000000251 0.000000022 11 6 0.000000438 -0.000000589 -0.000001854 12 6 -0.000000260 -0.000001731 0.000001319 13 6 -0.000000027 -0.000000254 -0.000000180 14 6 0.000000595 0.000001009 -0.000003112 15 6 0.000000252 -0.000001061 -0.000001643 16 6 0.000000276 -0.000001732 -0.000000599 17 6 -0.000000083 0.000001400 0.000000242 18 6 0.000000448 -0.000000678 -0.000001132 19 6 0.000000322 -0.000001711 -0.000000627 20 6 -0.000000086 0.000001517 0.000000015 21 6 -0.000000508 -0.000003063 0.000003539 22 6 0.000000504 -0.000002443 -0.000001660 23 6 0.000000061 -0.000000055 -0.000000429 24 6 0.000000173 0.000000480 -0.000000963 25 6 -0.000001102 -0.000000830 0.000004978 26 6 0.000000302 -0.000000175 -0.000001008 27 6 -0.000000028 0.000002333 -0.000000654 28 6 0.000000090 0.000000915 -0.000000663 29 6 -0.000000177 0.000003443 -0.000000267 30 6 -0.000000114 0.000002733 -0.000000260 31 6 -0.000000274 0.000003897 0.000000074 32 1 0.000000656 -0.000001806 -0.000002398 33 1 -0.000000272 -0.000001645 0.000001653 34 1 0.000000062 -0.000003151 0.000000765 35 1 0.000000417 0.000002194 -0.000002587 36 1 0.000000609 0.000001339 -0.000003181 37 1 0.000000909 0.000000716 -0.000004418 38 1 -0.000000489 0.000001411 0.000001898 39 1 -0.000000305 0.000002599 0.000000483 40 1 0.000000393 -0.000002925 -0.000001015 41 1 -0.000000244 0.000002768 0.000000229 42 1 -0.000000411 -0.000004199 0.000003147 43 1 0.000000566 -0.000003399 -0.000001725 44 1 -0.000001388 0.000000461 0.000006217 45 1 0.000000399 -0.000001595 -0.000001350 46 1 -0.000000080 0.000002855 -0.000000562 47 1 0.000000107 0.000000373 -0.000000728 48 1 -0.000000344 0.000004853 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000242 RMS 0.000000042 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 9.09D-12 DEPred=-9.88D-12 R=-9.21D-01 Trust test=-9.21D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.02066607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 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0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.578959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564372 2.599749 2 9 0 -3.557552 -0.955308 1.729927 3 9 0 -6.923241 -0.957195 -1.512707 4 8 0 -0.782803 0.323101 -1.210241 5 7 0 -2.190553 1.985938 0.815603 6 7 0 1.565211 -1.041312 0.233669 7 7 0 -1.982723 2.729270 -0.292243 8 7 0 -3.806396 3.454603 0.811073 9 7 0 8.667098 0.760886 -1.745557 10 6 0 -1.503991 -0.181536 -0.113306 11 6 0 -0.863007 -1.542942 0.272747 12 6 0 -1.380973 0.814011 1.059729 13 6 0 -2.968602 -0.394066 -0.487072 14 6 0 -0.774513 -2.470673 -0.935645 15 6 0 0.493458 -1.360919 0.887024 16 6 0 -3.929610 -0.773159 0.442977 17 6 0 -3.407208 -0.213263 -1.795954 18 6 0 2.658376 -0.932553 1.061919 19 6 0 -5.260544 -0.969104 0.133822 20 6 0 -4.733944 -0.399377 -2.159471 21 6 0 -3.286361 2.421589 1.449610 22 6 0 2.399052 -1.179718 2.382776 23 6 0 -5.637133 -0.774505 -1.182901 24 6 0 3.955789 -0.572924 0.480535 25 6 0 -2.976782 3.597028 -0.247068 26 6 0 5.120960 -0.528554 1.253771 27 6 0 4.037080 -0.265641 -0.881594 28 6 0 6.333037 -0.185178 0.687663 29 6 0 5.244458 0.078356 -1.459404 30 6 0 6.401144 0.120766 -0.675784 31 6 0 7.651171 0.474075 -1.265739 32 1 0 -1.516319 -1.984648 1.025799 33 1 0 -0.338654 1.115816 1.145266 34 1 0 -1.705265 0.377018 1.998952 35 1 0 -0.101527 -2.047644 -1.677057 36 1 0 -1.756193 -2.607062 -1.386131 37 1 0 -0.393822 -3.444340 -0.632711 38 1 0 -1.026850 1.259208 -1.300684 39 1 0 -2.679463 0.074662 -2.539641 40 1 0 -5.971753 -1.258839 0.891602 41 1 0 -5.066907 -0.258243 -3.176691 42 1 0 -3.653789 1.967932 2.354799 43 1 0 3.073765 -1.158454 3.221044 44 1 0 -3.098795 4.356367 -1.001110 45 1 0 5.085993 -0.768514 2.306837 46 1 0 3.137365 -0.300030 -1.477280 47 1 0 7.227819 -0.154563 1.292065 48 1 0 5.298353 0.314826 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941213 3.369808 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075657 4.858874 7 N 5.852261 4.488360 6.283970 2.841158 1.350206 8 N 7.008606 4.511489 5.880360 4.799389 2.183563 9 N 9.328481 12.824445 15.686450 9.475170 11.222695 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344871 2.384911 3.809209 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358496 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977127 4.290743 16 C 5.210178 1.351978 3.580559 3.719853 3.282649 17 C 6.197016 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251761 9.921527 4.310579 5.664837 19 C 6.520938 2.334078 2.340035 4.850409 4.315315 20 C 7.351552 4.101265 2.349997 4.127291 4.583626 21 C 5.785899 3.399347 5.780865 4.212631 1.338862 22 C 1.710311 5.996474 10.105912 5.029158 5.791536 23 C 7.462318 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626106 11.066796 5.110365 6.666151 25 C 6.972020 4.996956 6.157704 4.057073 2.083995 26 C 4.692373 8.702035 12.365271 6.453765 7.744217 27 C 4.963142 8.060652 11.000236 4.866816 6.836191 28 C 6.063411 9.975128 13.459813 7.382111 8.796688 29 C 6.277319 9.418900 12.211802 6.037372 8.005868 30 C 6.748412 10.301505 13.394091 7.206641 8.917419 31 C 8.171193 11.689851 14.646604 8.435507 10.172377 32 H 2.788440 2.392063 6.060898 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184696 2.297485 6.429553 3.339575 2.055346 35 H 4.386819 4.974419 6.910273 2.510474 5.181425 36 H 4.820698 3.960177 5.425539 3.092617 5.111942 37 H 3.909471 4.667604 7.042272 3.831247 5.900320 38 H 5.131435 4.526935 6.302763 0.971616 2.522104 39 H 6.390512 4.478960 4.486533 2.329451 3.892258 40 H 6.938969 2.573574 2.603272 5.817686 4.983154 41 H 8.298901 5.180632 2.589083 4.749572 5.408158 42 H 5.648172 2.990829 5.848358 4.863902 2.123796 43 H 2.442501 6.799931 11.062958 6.058416 6.586835 44 H 7.925244 5.990234 6.566738 4.655619 3.121582 45 H 4.421345 8.664791 12.603422 6.928509 7.922053 46 H 4.892424 7.452347 10.082109 3.978356 6.234555 47 H 6.760322 10.823915 14.448649 8.405936 9.670289 48 H 7.097916 9.901303 12.328193 6.218969 8.363642 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927275 13.014628 0.000000 10 C 3.206183 2.955333 4.401938 10.344248 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578352 2.420361 3.594055 10.432459 1.543457 13 C 4.636147 3.281028 4.147208 11.760409 1.526419 14 C 2.980717 5.377094 6.881296 10.012140 2.539395 15 C 1.295252 4.924610 6.456297 8.845391 2.526145 16 C 5.505340 4.074055 4.245544 12.877112 2.557947 17 C 5.434150 3.598444 4.517652 12.113644 2.540580 18 C 1.375804 6.064858 7.816863 6.845027 4.389816 19 C 6.826867 4.960203 4.705571 14.159949 3.846170 20 C 6.768941 4.565544 4.953548 13.457543 3.829731 21 C 6.083416 2.197314 1.321092 12.484078 3.520768 22 C 2.309352 6.452585 7.902833 7.752256 4.739255 23 C 7.345176 5.140469 5.021243 14.397397 4.310279 24 C 2.448508 6.838683 8.751100 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077629 4.057653 26 C 3.734553 7.966548 9.785664 4.820137 6.773426 27 C 2.820570 6.749433 8.844516 4.820504 5.594713 28 C 4.865310 8.866007 10.773642 3.501918 7.877854 29 C 4.202024 7.785997 9.923310 3.501742 6.886297 30 C 5.056063 8.788664 10.840622 2.586256 7.930884 31 C 6.448529 9.942108 12.019673 1.159567 9.250671 32 H 3.318611 4.916888 5.905591 10.905061 2.132821 33 H 3.018098 2.715258 4.196051 9.465010 2.150614 34 H 3.977926 3.295398 3.911182 11.034247 2.194112 35 H 2.727928 5.317472 7.084600 9.207677 2.809729 36 H 4.013358 5.452004 6.765709 10.959802 2.750794 37 H 3.219156 6.383884 7.831066 10.051001 3.485419 38 H 3.790173 2.022802 4.123730 9.716938 1.926986 39 H 5.191714 3.547279 4.890937 11.394995 2.708223 40 H 7.568752 5.763580 5.187657 15.010991 4.704393 41 H 7.498583 5.172762 5.592529 13.845926 4.699424 42 H 6.386916 3.221634 2.148621 13.041247 3.915786 43 H 3.348711 7.281871 8.626985 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325499 4.891233 45 H 4.094918 8.304003 9.957240 5.620078 7.044823 46 H 2.438958 6.065993 8.218859 5.636973 4.839076 47 H 5.828521 9.780624 11.619438 3.483780 8.844224 48 H 4.828578 7.985721 10.188165 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483990 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400777 5.861077 4.259202 2.213811 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376886 22 C 3.901946 4.473701 6.137181 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497124 24 C 4.919848 5.544374 6.993957 5.289874 3.574060 25 C 5.581894 3.464030 3.998312 6.491619 6.157107 26 C 6.148110 6.641933 8.275847 6.581943 4.716049 27 C 5.193732 5.855740 7.017957 5.293063 4.109124 28 C 7.334762 7.787347 9.377853 7.640412 5.960101 29 C 6.552105 7.126258 8.283898 6.557429 5.490832 30 C 7.512358 8.003370 9.385776 7.633684 6.287966 31 C 8.884060 9.332898 10.683612 8.931553 7.696392 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015160 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736639 39 H 3.718290 3.897201 2.125170 3.560950 4.885729 40 H 5.153929 5.039864 3.415770 5.640804 6.466018 41 H 5.587652 5.716913 3.413998 5.323699 6.974764 42 H 4.944658 2.859096 3.758291 6.230446 5.516817 43 H 4.933402 5.329783 7.130541 5.814570 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011183 45 H 6.334656 6.773575 8.533619 6.910613 4.843366 46 H 4.539868 5.300272 6.186452 4.506423 3.702117 47 H 8.272126 8.666223 10.353245 8.623478 6.853537 48 H 7.012096 7.590860 8.540852 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410790 4.182192 6.836700 4.138296 4.804041 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715275 1.466499 9.231357 9.083568 25 C 4.525768 4.135532 7.347487 5.119590 4.766146 26 C 9.090106 9.062554 2.502867 10.451029 10.430055 27 C 8.091984 7.500414 2.474437 9.379325 8.864633 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407850 8.663119 3.750576 10.676638 10.014331 30 C 10.429534 9.877759 4.258803 11.740453 11.245535 31 C 11.772416 11.092398 5.685472 13.067284 12.448002 32 H 2.762491 3.830869 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631109 5.440121 5.704005 34 H 2.948165 4.200756 4.651276 4.234473 5.202708 35 H 4.557749 3.782409 4.045056 5.572969 4.940526 36 H 3.381210 2.936678 5.318397 4.156157 3.786678 37 H 4.560056 4.568751 4.300786 5.513560 5.517196 38 H 3.949289 2.842458 4.895570 4.994732 4.151020 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353314 4.695440 7.065959 4.017534 5.210520 43 H 7.544095 8.250252 2.210294 8.889741 9.512437 44 H 5.393298 4.648484 8.085405 5.858486 5.160679 45 H 9.206253 9.448580 2.733140 10.574170 10.794228 46 H 7.338486 6.552902 2.660272 8.577190 7.901441 47 H 11.206776 11.074435 4.640910 12.568381 12.452181 48 H 9.750486 8.750923 4.615154 10.960845 10.063870 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761435 8.801052 0.000000 24 C 7.896515 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202264 8.122712 0.000000 26 C 8.912056 3.017855 11.033333 1.399103 9.211209 27 C 8.141775 3.764941 9.692271 1.398724 8.032253 28 C 9.995430 4.397586 12.129769 2.417553 10.092153 29 C 9.312785 4.943827 10.918463 2.418304 9.024389 30 C 10.181298 5.202190 12.082168 2.792497 10.010678 31 C 11.436587 6.605410 13.347091 4.219186 11.124024 32 H 4.767346 4.221307 4.829483 5.677521 5.908320 33 H 3.238309 3.780997 6.088313 4.662183 3.880042 34 H 2.642331 4.406377 5.187464 5.937635 4.126722 35 H 6.316110 4.846486 5.701579 4.826159 6.494172 36 H 5.972451 5.788612 4.296657 6.344201 6.424798 37 H 6.863816 4.692741 5.909571 5.329489 7.510077 38 H 3.744414 5.590442 5.040294 5.599656 3.221450 39 H 4.668031 7.182963 3.362981 7.318974 4.213235 40 H 4.590016 8.502954 2.156412 9.959695 5.817719 41 H 5.635114 9.354001 2.137026 9.740809 5.273938 42 H 1.077115 6.822416 4.895910 8.238597 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441062 44 H 3.128030 8.504424 5.727307 8.732716 1.077061 45 H 9.000440 2.719285 11.276690 2.156618 9.517812 46 H 7.565590 4.027280 8.792247 2.139469 7.354133 47 H 10.826327 5.055451 13.115516 3.397027 10.980767 48 H 9.686670 5.882197 11.069710 3.398080 9.185938 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702904 5.016337 6.812742 6.247541 7.052037 34 H 6.926233 6.456399 8.163936 7.768402 8.540125 35 H 6.178330 4.575627 7.103822 5.757326 6.927429 36 H 7.654052 6.268877 8.694929 7.498396 8.630630 37 H 6.517166 5.458843 7.590531 6.699478 7.673552 38 H 6.893251 5.305110 7.759364 6.383488 7.540666 39 H 8.694851 6.926533 9.576438 7.997215 9.270032 40 H 11.122624 10.213099 12.353226 11.537708 12.547851 41 H 11.112817 9.388829 12.037330 10.458806 11.743695 42 H 9.189174 8.637856 10.351421 9.863946 10.662932 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824017 8.502820 10.603633 9.387294 10.406488 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370309 3.318741 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162877 3.051399 4.246082 4.686576 0.000000 36 H 9.899817 2.502468 4.719874 4.512883 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713536 4.021779 2.544965 3.482256 3.454439 39 H 10.416542 4.278554 4.487976 4.651807 3.448766 40 H 13.901120 4.516159 6.118426 4.701613 6.455987 41 H 12.881674 5.766114 6.551621 6.204150 5.486880 42 H 11.964197 4.685926 3.630315 2.540547 6.708149 43 H 6.614303 5.154665 4.596277 5.166266 5.904619 44 H 11.432584 6.842591 4.767229 5.174700 7.102948 45 H 4.570280 6.834513 5.858903 6.894072 6.664679 46 H 4.584586 5.546181 4.578764 5.999471 3.685714 47 H 2.667728 8.937564 7.673782 8.976762 8.131343 48 H 2.667347 8.015277 6.767154 8.330959 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061806 4.609111 2.381027 0.000000 40 H 4.977622 6.181687 5.966468 4.938707 0.000000 41 H 4.436652 6.201675 4.705754 2.493301 4.286134 42 H 6.206931 6.988940 4.556934 5.337539 4.233905 43 H 6.830302 5.665763 6.565528 8.234421 9.341187 44 H 7.102124 8.264600 3.738327 4.569017 6.585345 45 H 7.989605 6.769739 7.381919 9.192475 11.158721 46 H 5.410879 4.803048 4.450068 5.924904 9.460811 47 H 9.690199 8.521550 8.767021 10.624911 13.251735 48 H 7.718292 7.075634 6.509054 7.981476 11.877603 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392879 7.468912 0.000000 44 H 5.468203 4.156292 9.291949 0.000000 45 H 11.550361 9.158287 2.244301 10.207726 0.000000 46 H 8.378534 8.120853 4.776524 7.797337 4.282076 47 H 13.082080 11.137494 4.688808 11.499830 2.448288 48 H 10.402336 10.322845 6.323706 9.440842 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008144800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609983283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000558 -0.000003184 -0.000001964 2 9 0.000000394 -0.000003347 -0.000000804 3 9 0.000000108 0.000000013 -0.000000536 4 8 -0.000000253 0.000001403 0.000000605 5 7 -0.000000618 -0.000001700 0.000003009 6 7 0.000000291 0.000000187 -0.000001356 7 7 -0.000000985 -0.000000311 0.000003756 8 7 -0.000000941 -0.000002326 0.000004962 9 7 -0.000000436 0.000004818 0.000000386 10 6 0.000000047 -0.000000325 0.000000043 11 6 0.000000454 -0.000000630 -0.000001826 12 6 -0.000000098 -0.000001833 0.000001374 13 6 0.000000086 -0.000000189 -0.000000103 14 6 0.000000603 0.000001010 -0.000003062 15 6 0.000000589 -0.000001083 -0.000001778 16 6 0.000000263 -0.000001712 -0.000000527 17 6 -0.000000143 0.000001404 0.000000122 18 6 0.000000292 -0.000000609 -0.000001483 19 6 0.000000188 -0.000001702 -0.000000739 20 6 -0.000000108 0.000001498 0.000000016 21 6 -0.000000555 -0.000002878 0.000003784 22 6 0.000000526 -0.000002573 -0.000001663 23 6 0.000000131 -0.000000057 -0.000000361 24 6 0.000000167 0.000000509 -0.000001016 25 6 -0.000000968 -0.000000304 0.000005304 26 6 0.000000191 -0.000000215 -0.000001056 27 6 -0.000000042 0.000002329 -0.000000511 28 6 0.000000067 0.000000891 -0.000000675 29 6 -0.000000210 0.000003454 -0.000000217 30 6 -0.000000152 0.000002737 -0.000000262 31 6 -0.000000186 0.000003907 0.000000035 32 1 0.000000630 -0.000001811 -0.000002361 33 1 -0.000000242 -0.000001627 0.000001647 34 1 0.000000028 -0.000003177 0.000000801 35 1 0.000000413 0.000002206 -0.000002596 36 1 0.000000596 0.000001328 -0.000003191 37 1 0.000000912 0.000000726 -0.000004430 38 1 -0.000000513 0.000001431 0.000001895 39 1 -0.000000259 0.000002608 0.000000461 40 1 0.000000433 -0.000002913 -0.000001004 41 1 -0.000000237 0.000002760 0.000000252 42 1 -0.000000393 -0.000004202 0.000003041 43 1 0.000000621 -0.000003421 -0.000001658 44 1 -0.000001378 0.000000429 0.000006205 45 1 0.000000396 -0.000001622 -0.000001340 46 1 -0.000000076 0.000002872 -0.000000544 47 1 0.000000154 0.000000352 -0.000000715 48 1 -0.000000342 0.000004879 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 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 0.000000120 RMS 0.000000031 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -3.23D-11 DEPred=-1.58D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.76744028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 -0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 1.06434 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.290624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564385 2.599752 2 9 0 -3.557551 -0.955290 1.729932 3 9 0 -6.923244 -0.957193 -1.512699 4 8 0 -0.782802 0.323086 -1.210249 5 7 0 -2.190544 1.985939 0.815588 6 7 0 1.565208 -1.041313 0.233673 7 7 0 -1.982718 2.729261 -0.292265 8 7 0 -3.806376 3.454616 0.811062 9 7 0 8.667086 0.760917 -1.745551 10 6 0 -1.503989 -0.181542 -0.113310 11 6 0 -0.863009 -1.542948 0.272751 12 6 0 -1.380966 0.814012 1.059719 13 6 0 -2.968601 -0.394070 -0.487073 14 6 0 -0.774517 -2.470686 -0.935636 15 6 0 0.493456 -1.360925 0.887028 16 6 0 -3.929609 -0.773150 0.442981 17 6 0 -3.407208 -0.213278 -1.795956 18 6 0 2.658374 -0.932559 1.061922 19 6 0 -5.260545 -0.969093 0.133829 20 6 0 -4.733945 -0.399390 -2.159470 21 6 0 -3.286342 2.421602 1.449602 22 6 0 2.399051 -1.179730 2.382778 23 6 0 -5.637134 -0.774505 -1.182896 24 6 0 3.955784 -0.572924 0.480539 25 6 0 -2.976770 3.597028 -0.247087 26 6 0 5.120964 -0.528592 1.253765 27 6 0 4.037066 -0.265595 -0.881581 28 6 0 6.333039 -0.185208 0.687658 29 6 0 5.244442 0.078410 -1.459389 30 6 0 6.401135 0.120782 -0.675779 31 6 0 7.651160 0.474099 -1.265733 32 1 0 -1.516323 -1.984647 1.025806 33 1 0 -0.338646 1.115815 1.145251 34 1 0 -1.705256 0.377025 1.998946 35 1 0 -0.101530 -2.047662 -1.677050 36 1 0 -1.756197 -2.607076 -1.386121 37 1 0 -0.393827 -3.444352 -0.632696 38 1 0 -1.026849 1.259193 -1.300699 39 1 0 -2.679462 0.074637 -2.539646 40 1 0 -5.971754 -1.258818 0.891613 41 1 0 -5.066908 -0.258265 -3.176691 42 1 0 -3.653766 1.967953 2.354797 43 1 0 3.073765 -1.158467 3.221046 44 1 0 -3.098785 4.356362 -1.001132 45 1 0 5.086004 -0.768592 2.306823 46 1 0 3.137345 -0.299955 -1.477259 47 1 0 7.227826 -0.154625 1.292053 48 1 0 5.298329 0.314916 -2.512163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039983 2.975036 0.000000 6 N 2.557699 5.337495 8.666643 3.075654 4.858864 7 N 5.852274 4.488351 6.283963 2.841157 1.350206 8 N 7.008613 4.511486 5.880372 4.799394 2.183562 9 N 9.328481 12.824434 15.686443 9.475158 11.222666 10 C 3.786654 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119179 6.344871 2.384912 3.809208 12 C 3.543390 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954058 4.140888 6.358499 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210179 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251758 9.921526 4.310579 5.664831 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785905 3.399345 5.780877 4.212635 1.338861 22 C 1.710312 5.996474 10.105912 5.029164 5.791540 23 C 7.462319 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626100 11.066793 5.110362 6.666138 25 C 6.972031 4.996950 6.157707 4.057077 2.083995 26 C 4.692373 8.702036 12.365272 6.453772 7.744225 27 C 4.963141 8.060638 11.000227 4.866795 6.836147 28 C 6.063411 9.975126 13.459813 7.382114 8.796688 29 C 6.277318 9.418885 12.211793 6.037351 8.005823 30 C 6.748412 10.301496 13.394086 7.206631 8.917395 31 C 8.171193 11.689841 14.646598 8.435496 10.172350 32 H 2.788438 2.392066 6.060896 3.296002 4.032905 33 H 3.236836 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974422 6.910276 2.510473 5.181424 36 H 4.820694 3.960184 5.425543 3.092616 5.111944 37 H 3.909462 4.667610 7.042276 3.831247 5.900320 38 H 5.131446 4.526932 6.302759 0.971616 2.522106 39 H 6.390514 4.478960 4.486533 2.329451 3.892263 40 H 6.938969 2.573574 2.603272 5.817686 4.983149 41 H 8.298901 5.180632 2.589083 4.749571 5.408162 42 H 5.648175 2.990831 5.848375 4.863906 2.123795 43 H 2.442502 6.799931 11.062958 6.058423 6.586841 44 H 7.925256 5.990228 6.566738 4.655623 3.121582 45 H 4.421346 8.664797 12.603426 6.928524 7.922082 46 H 4.892422 7.452327 10.082096 3.978319 6.234489 47 H 6.760323 10.823917 14.448652 8.405944 9.670302 48 H 7.097915 9.901283 12.328180 6.218939 8.363580 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589600 10.927248 13.014589 0.000000 10 C 3.206178 2.955331 4.401942 10.344236 0.000000 11 C 2.479799 4.452500 5.824846 10.010197 1.553487 12 C 3.578341 2.420361 3.594055 10.432435 1.543457 13 C 4.636143 3.281023 4.147216 11.760399 1.526419 14 C 2.980721 5.377092 6.881302 10.012147 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505337 4.074047 4.245547 12.877102 2.557947 17 C 5.434147 3.598442 4.517667 12.113635 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389813 19 C 6.826865 4.960194 4.705576 14.159940 3.846170 20 C 6.768938 4.565540 4.953564 13.457536 3.829731 21 C 6.083404 2.197314 1.321092 12.484043 3.520772 22 C 2.309352 6.452594 7.902834 7.752256 4.739257 23 C 7.345174 5.140463 5.021255 14.397389 4.310279 24 C 2.448507 6.838674 8.751083 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077595 4.057656 26 C 3.734551 7.966562 9.785670 4.820137 6.773429 27 C 2.820569 6.749389 8.844467 4.820504 5.594694 28 C 4.865309 8.866014 10.773639 3.501919 7.877853 29 C 4.202024 7.785951 9.923257 3.501742 6.886278 30 C 5.056062 8.788643 10.840592 2.586256 7.930874 31 C 6.448528 9.942083 12.019638 1.159566 9.250660 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018085 2.715260 4.196049 9.464982 2.150613 34 H 3.977915 3.295398 3.911181 11.034225 2.194112 35 H 2.727932 5.317470 7.084606 9.207684 2.809729 36 H 4.013362 5.452002 6.765719 10.959808 2.750794 37 H 3.219162 6.383883 7.831071 10.051014 3.485419 38 H 3.790170 2.022801 4.123735 9.716921 1.926986 39 H 5.191711 3.547280 4.890954 11.394986 2.708223 40 H 7.568751 5.763570 5.187659 15.010982 4.704393 41 H 7.498580 5.172761 5.592548 13.845919 4.699423 42 H 6.386904 3.221634 2.148621 13.041211 3.915791 43 H 3.348711 7.281882 8.626987 7.722458 5.747012 44 H 7.239646 2.096558 2.144267 12.325465 4.891235 45 H 4.094916 8.304040 9.957269 5.620078 7.044834 46 H 2.438958 6.065922 8.218788 5.636973 4.839046 47 H 5.828519 9.780644 11.619449 3.483780 8.844228 48 H 4.828578 7.985653 10.188091 3.483552 7.229973 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838857 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871413 18 C 3.659987 4.400770 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850050 5.816302 20 C 4.712491 4.803956 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432154 5.994423 5.376884 22 C 3.901945 4.473703 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919847 5.544362 6.993953 5.289877 3.574059 25 C 5.581896 3.464031 3.998315 6.491623 6.157108 26 C 6.148108 6.641937 8.275849 6.581937 4.716047 27 C 5.193731 5.855704 7.017942 5.293078 4.109124 28 C 7.334760 7.787345 9.377853 7.640408 5.960100 29 C 6.552104 7.126222 8.283883 6.557444 5.490831 30 C 7.512356 8.003350 9.385768 7.633689 6.287964 31 C 8.884058 9.332876 10.683603 8.931560 7.696391 32 H 1.090417 2.802135 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015156 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640810 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944660 2.859096 3.758301 6.230453 5.516813 43 H 4.933402 5.329788 7.130543 5.814567 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334653 6.773596 8.533627 6.910598 4.843364 46 H 4.539868 5.300218 6.186429 4.506450 3.702116 47 H 8.272124 8.666230 10.353249 8.623470 6.853536 48 H 7.012096 7.590812 8.540831 6.864726 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182206 6.836691 4.138303 4.804056 22 C 6.631747 7.218621 1.368577 7.985709 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715272 1.466499 9.231353 9.083565 25 C 4.525766 4.135541 7.347483 5.119588 4.766154 26 C 9.090107 9.062556 2.502867 10.451029 10.430057 27 C 8.091971 7.500402 2.474437 9.379314 8.864622 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407836 8.663105 3.750576 10.676627 10.014320 30 C 10.429526 9.877752 4.258802 11.740446 11.245529 31 C 11.772407 11.092390 5.685471 13.067276 12.447995 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631102 5.440120 5.704006 34 H 2.948164 4.200758 4.651267 4.234474 5.202710 35 H 4.557752 3.782407 4.045058 5.572973 4.940526 36 H 3.381216 2.936677 5.318398 4.156163 3.786678 37 H 4.560061 4.568749 4.300787 5.513566 5.517196 38 H 3.949285 2.842455 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353323 4.695456 7.065947 4.017546 5.210538 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393295 4.648492 8.085403 5.858483 5.160685 45 H 9.206259 9.448588 2.733140 10.574175 10.794234 46 H 7.338466 6.552881 2.660271 8.577174 7.901424 47 H 11.206778 11.074438 4.640910 12.568383 12.452184 48 H 9.750467 8.750903 4.615153 10.960829 10.063853 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761446 8.801052 0.000000 24 C 7.896497 2.531827 9.738159 0.000000 25 C 2.087154 7.657223 5.202267 8.122700 0.000000 26 C 8.912059 3.017856 11.033334 1.399102 9.211221 27 C 8.141729 3.764940 9.692261 1.398723 8.032206 28 C 9.995425 4.397586 12.129768 2.417553 10.092155 29 C 9.312736 4.943826 10.918453 2.418304 9.024338 30 C 10.181269 5.202190 12.082162 2.792497 10.010653 31 C 11.436554 6.605410 13.347084 4.219185 11.123993 32 H 4.767348 4.221305 4.829481 5.677520 5.908321 33 H 3.238306 3.781003 6.088313 4.662168 3.880042 34 H 2.642330 4.406377 5.187466 5.937621 4.126722 35 H 6.316114 4.846485 5.701581 4.826162 6.494176 36 H 5.972460 5.788610 4.296660 6.344204 6.424804 37 H 6.863820 4.692736 5.909574 5.329494 7.510081 38 H 3.744417 5.590451 5.040291 5.599652 3.221454 39 H 4.668046 7.182965 3.362981 7.318971 4.213248 40 H 4.590020 8.502953 2.156413 9.959691 5.817715 41 H 5.635130 9.354002 2.137026 9.740807 5.273949 42 H 1.077115 6.822411 4.895927 8.238577 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441069 44 H 3.128030 8.504432 5.727308 8.732706 1.077061 45 H 9.000464 2.719287 11.276696 2.156617 9.517847 46 H 7.565523 4.027278 8.792231 2.139469 7.354060 47 H 10.826334 5.055452 13.115519 3.397027 10.980785 48 H 9.686604 5.882196 11.069695 3.398080 9.185864 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060075 7.492686 8.367459 33 H 5.702910 5.016293 6.812740 6.247498 7.052013 34 H 6.926234 6.456366 8.163931 7.768369 8.540105 35 H 6.178324 4.575643 7.103819 5.757341 6.927434 36 H 7.654046 6.268890 8.694926 7.498409 8.630635 37 H 6.517155 5.458869 7.590525 6.699504 7.673562 38 H 6.893263 5.305080 7.759369 6.383457 7.540654 39 H 8.694854 6.926520 9.576438 7.997200 9.270025 40 H 11.122624 10.213088 12.353225 11.537696 12.547844 41 H 11.112819 9.388819 12.037330 10.458796 11.743690 42 H 9.189172 8.637811 10.351412 9.863898 10.662901 43 H 2.908256 4.307751 4.241244 5.305485 5.281393 44 H 9.824032 8.502772 10.603639 9.387241 10.406463 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370284 3.318743 0.000000 34 H 9.910100 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970887 2.478177 4.894820 4.821649 1.768291 38 H 8.713521 4.021779 2.544967 3.482257 3.454438 39 H 10.416534 4.278550 4.487977 4.651809 3.448761 40 H 13.901113 4.516160 6.118425 4.701613 6.455992 41 H 12.881668 5.766110 6.551622 6.204153 5.486879 42 H 11.964163 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596284 5.166267 5.904617 44 H 11.432554 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834509 5.858930 6.894088 6.664666 46 H 4.584586 5.546183 4.578698 5.999424 3.685744 47 H 2.667728 8.937562 7.673791 8.976765 8.131336 48 H 2.667347 8.015279 6.767097 8.330916 5.952954 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977629 6.181694 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556938 5.337554 4.233914 43 H 6.830299 5.665756 6.565539 8.234424 9.341185 44 H 7.102129 8.264604 3.738330 4.569029 6.585339 45 H 7.989591 6.769713 7.381945 9.192484 11.158725 46 H 5.410902 4.803092 4.450014 5.924882 9.460796 47 H 9.690191 8.521536 8.767036 10.624916 13.251736 48 H 7.718312 7.075672 6.509008 7.981455 11.877588 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468907 0.000000 44 H 5.468213 4.156292 9.291959 0.000000 45 H 11.550367 9.158306 2.244306 10.207766 0.000000 46 H 8.378519 8.120791 4.776521 7.797262 4.282076 47 H 13.082084 11.137496 4.688810 11.499852 2.448289 48 H 10.402321 10.322782 6.323703 9.440764 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011715559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613554096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3413 2630. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000791 -0.000003261 -0.000002073 2 9 0.000000395 -0.000003332 -0.000000873 3 9 0.000000079 0.000000004 -0.000000532 4 8 -0.000000217 0.000001386 0.000000650 5 7 -0.000000551 -0.000001684 0.000002921 6 7 0.000000293 0.000000108 -0.000001512 7 7 -0.000000719 -0.000000171 0.000004218 8 7 -0.000001041 -0.000002065 0.000005229 9 7 -0.000000500 0.000004782 0.000000417 10 6 -0.000000063 -0.000000259 0.000000030 11 6 0.000000415 -0.000000620 -0.000001891 12 6 -0.000000240 -0.000001746 0.000001322 13 6 -0.000000049 -0.000000259 -0.000000147 14 6 0.000000591 0.000001014 -0.000003113 15 6 0.000000300 -0.000001053 -0.000001634 16 6 0.000000273 -0.000001723 -0.000000608 17 6 -0.000000060 0.000001402 0.000000253 18 6 0.000000394 -0.000000689 -0.000001120 19 6 0.000000353 -0.000001711 -0.000000620 20 6 -0.000000084 0.000001524 -0.000000008 21 6 -0.000000485 -0.000003017 0.000003533 22 6 0.000000495 -0.000002447 -0.000001644 23 6 0.000000059 -0.000000067 -0.000000389 24 6 0.000000221 0.000000496 -0.000000973 25 6 -0.000001132 -0.000000681 0.000004995 26 6 0.000000224 -0.000000183 -0.000000996 27 6 -0.000000046 0.000002314 -0.000000616 28 6 0.000000063 0.000000886 -0.000000503 29 6 -0.000000305 0.000003425 -0.000000344 30 6 -0.000000250 0.000002701 -0.000000231 31 6 0.000000085 0.000004001 -0.000000094 32 1 0.000000650 -0.000001808 -0.000002391 33 1 -0.000000251 -0.000001642 0.000001652 34 1 0.000000064 -0.000003150 0.000000762 35 1 0.000000414 0.000002194 -0.000002581 36 1 0.000000611 0.000001338 -0.000003178 37 1 0.000000909 0.000000723 -0.000004416 38 1 -0.000000491 0.000001421 0.000001899 39 1 -0.000000302 0.000002606 0.000000473 40 1 0.000000397 -0.000002926 -0.000001021 41 1 -0.000000248 0.000002772 0.000000222 42 1 -0.000000388 -0.000004175 0.000003069 43 1 0.000000554 -0.000003405 -0.000001743 44 1 -0.000001387 0.000000464 0.000006207 45 1 0.000000404 -0.000001574 -0.000001370 46 1 -0.000000063 0.000002845 -0.000000559 47 1 0.000000155 0.000000392 -0.000000721 48 1 -0.000000316 0.000004847 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 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 0.000000305 RMS 0.000000055 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.50D-11 DEPred=-7.29D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.26871536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 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 0.000461 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.344582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564359 2.599741 2 9 0 -3.557551 -0.955334 1.729919 3 9 0 -6.923241 -0.957195 -1.512715 4 8 0 -0.782807 0.323122 -1.210233 5 7 0 -2.190566 1.985935 0.815624 6 7 0 1.565215 -1.041309 0.233659 7 7 0 -1.982734 2.729279 -0.292213 8 7 0 -3.806420 3.454589 0.811099 9 7 0 8.667119 0.760841 -1.745559 10 6 0 -1.503994 -0.181528 -0.113304 11 6 0 -0.863004 -1.542935 0.272736 12 6 0 -1.380982 0.814009 1.059741 13 6 0 -2.968604 -0.394061 -0.487073 14 6 0 -0.774507 -2.470654 -0.935665 15 6 0 0.493461 -1.360913 0.887014 16 6 0 -3.929609 -0.773170 0.442972 17 6 0 -3.407211 -0.213242 -1.795952 18 6 0 2.658379 -0.932546 1.061911 19 6 0 -5.260543 -0.969118 0.133814 20 6 0 -4.733947 -0.399357 -2.159471 21 6 0 -3.286380 2.421572 1.449629 22 6 0 2.399051 -1.179704 2.382769 23 6 0 -5.637133 -0.774504 -1.182907 24 6 0 3.955794 -0.572925 0.480529 25 6 0 -2.976800 3.597030 -0.247035 26 6 0 5.120951 -0.528484 1.253784 27 6 0 4.037104 -0.265720 -0.881617 28 6 0 6.333032 -0.185119 0.687676 29 6 0 5.244486 0.078265 -1.459425 30 6 0 6.401157 0.120743 -0.675788 31 6 0 7.651189 0.474040 -1.265742 32 1 0 -1.516314 -1.984650 1.025785 33 1 0 -0.338664 1.115818 1.145282 34 1 0 -1.705273 0.377006 1.998959 35 1 0 -0.101523 -2.047616 -1.677073 36 1 0 -1.756187 -2.607042 -1.386151 37 1 0 -0.393813 -3.444323 -0.632740 38 1 0 -1.026856 1.259230 -1.300667 39 1 0 -2.679467 0.074697 -2.539635 40 1 0 -5.971750 -1.258866 0.891590 41 1 0 -5.066910 -0.258212 -3.176690 42 1 0 -3.653810 1.967903 2.354812 43 1 0 3.073763 -1.158440 3.221038 44 1 0 -3.098814 4.356376 -1.001069 45 1 0 5.085970 -0.768376 2.306865 46 1 0 3.137401 -0.300161 -1.477317 47 1 0 7.227802 -0.154450 1.292093 48 1 0 5.298395 0.314672 -2.512220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518629 4.240065 6.279780 0.000000 5 N 4.941198 3.369814 6.039982 2.975035 0.000000 6 N 2.557699 5.337501 8.666648 3.075664 4.858888 7 N 5.852245 4.488367 6.283973 2.841159 1.350206 8 N 7.008591 4.511494 5.880350 4.799386 2.183563 9 N 9.328482 12.824460 15.686465 9.475192 11.222738 10 C 3.786640 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119173 6.344871 2.384911 3.809209 12 C 3.543366 2.883950 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411436 2.822542 14 C 3.954069 4.140877 6.358495 2.807248 4.993338 15 C 1.743266 4.157605 7.805712 2.977126 4.290744 16 C 5.210172 1.351978 3.580559 3.719853 3.282652 17 C 6.197012 3.606254 3.605018 2.741943 3.624491 18 C 2.533469 6.251763 9.921529 4.310580 5.664844 19 C 6.520933 2.334078 2.340035 4.850409 4.315317 20 C 7.351549 4.101265 2.349997 4.127292 4.583623 21 C 5.785886 3.399351 5.780856 4.212629 1.338862 22 C 1.710311 5.996471 10.105910 5.029152 5.791529 23 C 7.462315 3.583561 1.340232 4.976948 4.846955 24 C 3.971400 7.626111 11.066801 5.110373 6.666168 25 C 6.972004 4.996963 6.157703 4.057072 2.083995 26 C 4.692371 8.702029 12.365268 6.453756 7.744196 27 C 4.963144 8.060675 11.000254 4.866854 6.836260 28 C 6.063410 9.975126 13.459814 7.382109 8.796680 29 C 6.277320 9.418922 12.211822 6.037409 8.005939 30 C 6.748413 10.301516 13.394102 7.206658 8.917452 31 C 8.171194 11.689865 14.646618 8.435528 10.172416 32 H 2.788441 2.392059 6.060899 3.296001 4.032906 33 H 3.236805 3.872041 7.397228 2.524695 2.072515 34 H 3.184683 2.297487 6.429552 3.339575 2.055346 35 H 4.386824 4.974414 6.910272 2.510475 5.181426 36 H 4.820703 3.960170 5.425538 3.092617 5.111941 37 H 3.909483 4.667597 7.042271 3.831247 5.900320 38 H 5.131421 4.526937 6.302766 0.971616 2.522104 39 H 6.390508 4.478961 4.486533 2.329452 3.892252 40 H 6.938964 2.573574 2.603272 5.817687 4.983157 41 H 8.298898 5.180632 2.589084 4.749573 5.408153 42 H 5.648161 2.990831 5.848345 4.863899 2.123796 43 H 2.442501 6.799927 11.062956 6.058409 6.586826 44 H 7.925228 5.990242 6.566739 4.655618 3.121582 45 H 4.421342 8.664772 12.603411 6.928484 7.921995 46 H 4.892428 7.452382 10.082136 3.978422 6.234665 47 H 6.760320 10.823906 14.448645 8.405924 9.670260 48 H 7.097919 9.901335 12.328221 6.219024 8.363744 6 7 8 9 10 6 N 0.000000 7 N 5.204021 0.000000 8 N 7.028585 2.251488 0.000000 9 N 7.589604 10.927321 13.014682 0.000000 10 C 3.206190 2.955334 4.401935 10.344267 0.000000 11 C 2.479799 4.452503 5.824841 10.010202 1.553488 12 C 3.578365 2.420360 3.594055 10.432491 1.543457 13 C 4.636152 3.281031 4.147203 11.760427 1.526419 14 C 2.980713 5.377095 6.881292 10.012133 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505344 4.074061 4.245543 12.877128 2.557947 17 C 5.434155 3.598444 4.517639 12.113663 2.540580 18 C 1.375804 6.064862 7.816871 6.845028 4.389819 19 C 6.826870 4.960209 4.705568 14.159963 3.846170 20 C 6.768945 4.565544 4.953533 13.457561 3.829731 21 C 6.083429 2.197314 1.321092 12.484126 3.520765 22 C 2.309352 6.452575 7.902827 7.752256 4.739251 23 C 7.345180 5.140473 5.021234 14.397412 4.310279 24 C 2.448509 6.838699 8.751120 5.378753 5.505916 25 C 6.509621 1.320303 1.352112 12.077682 4.057653 26 C 3.734555 7.966522 9.785642 4.820137 6.773419 27 C 2.820570 6.749509 8.844595 4.820504 5.594744 28 C 4.865313 8.865995 10.773634 3.501919 7.877852 29 C 4.202025 7.786076 9.923394 3.501742 6.886328 30 C 5.056065 8.788699 10.840663 2.586256 7.930900 31 C 6.448531 9.942150 12.019723 1.159566 9.250689 32 H 3.318611 4.916889 5.905590 10.905062 2.132821 33 H 3.018114 2.715256 4.196052 9.465046 2.150614 34 H 3.977938 3.295398 3.911182 11.034276 2.194112 35 H 2.727923 5.317473 7.084597 9.207671 2.809730 36 H 4.013355 5.452005 6.765703 10.959796 2.750793 37 H 3.219148 6.383885 7.831062 10.050983 3.485419 38 H 3.790181 2.022802 4.123728 9.716968 1.926986 39 H 5.191721 3.547274 4.890922 11.395015 2.708223 40 H 7.568755 5.763587 5.187657 15.011005 4.704393 41 H 7.498587 5.172760 5.592511 13.845944 4.699424 42 H 6.386930 3.221634 2.148621 13.041293 3.915783 43 H 3.348711 7.281858 8.626978 7.722458 5.747004 44 H 7.239664 2.096558 2.144267 12.325555 4.891232 45 H 4.094922 8.303938 9.957175 5.620078 7.044802 46 H 2.438957 6.066117 8.218981 5.636973 4.839128 47 H 5.828524 9.780588 11.619404 3.483780 8.844215 48 H 4.828578 7.985838 10.188287 3.483553 7.230042 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876396 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838849 4.483990 17 C 3.538438 3.649086 1.392205 3.573112 4.871416 18 C 3.659987 4.400783 5.861079 4.259201 2.213811 19 C 4.436994 4.368967 2.443190 4.850042 5.816302 20 C 4.712494 4.803952 2.431744 4.633047 6.126291 21 C 4.793240 2.523255 3.432140 5.994415 5.376888 22 C 3.901946 4.473695 6.137178 4.769699 2.429279 23 C 5.049920 5.066326 2.783876 5.155888 6.497124 24 C 4.919849 5.544389 6.993964 5.289871 3.574061 25 C 5.581894 3.464030 3.998311 6.491617 6.157108 26 C 6.148112 6.641918 8.275841 6.581956 4.716050 27 C 5.193733 5.855795 7.017983 5.293039 4.109126 28 C 7.334765 7.787342 9.377853 7.640420 5.960102 29 C 6.552107 7.126313 8.283925 6.557408 5.490834 30 C 7.512360 8.003397 9.385790 7.633678 6.287967 31 C 8.884063 9.332928 10.683628 8.931547 7.696394 32 H 1.090417 2.802135 2.632083 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015163 35 H 2.153209 4.161257 3.517171 1.086993 2.720314 36 H 2.163795 4.222175 2.678728 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727179 38 H 3.217852 2.427993 2.676881 3.756187 3.736637 39 H 3.718293 3.897199 2.125170 3.560955 4.885731 40 H 5.153927 5.039865 3.415770 5.640800 6.466017 41 H 5.587654 5.716911 3.413998 5.323703 6.974766 42 H 4.944656 2.859096 3.758283 6.230442 5.516820 43 H 4.933402 5.329776 7.130537 5.814574 3.485201 44 H 6.436093 4.443675 4.779937 7.212144 7.011183 45 H 6.334660 6.773531 8.533602 6.910640 4.843369 46 H 4.539869 5.300361 6.186493 4.506379 3.702118 47 H 8.272129 8.666202 10.353238 8.623495 6.853539 48 H 7.012098 7.590936 8.540889 6.864671 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618918 6.743601 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410789 4.182181 6.836709 4.138292 4.804029 22 C 6.631744 7.218617 1.368577 7.985707 8.492381 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888035 7.715282 1.466499 9.231362 9.083574 25 C 4.525771 4.135525 7.347492 5.119593 4.766140 26 C 9.090101 9.062550 2.502867 10.451024 10.430052 27 C 8.092006 7.500439 2.474438 9.379345 8.864655 28 C 10.282387 10.051942 3.768524 11.633245 11.429355 29 C 9.407873 8.663145 3.750577 10.676659 10.014355 30 C 10.429546 9.877773 4.258803 11.740464 11.245548 31 C 11.772430 11.092415 5.685473 13.067298 12.448018 32 H 2.762490 3.830872 4.305379 3.980724 4.797100 33 H 4.117815 4.453452 3.631117 5.440121 5.704004 34 H 2.948165 4.200754 4.651283 4.234473 5.202706 35 H 4.557745 3.782411 4.045055 5.572966 4.940527 36 H 3.381205 2.936682 5.318396 4.156152 3.786681 37 H 4.560051 4.568754 4.300784 5.513556 5.517199 38 H 3.949291 2.842459 4.895571 4.994735 4.151021 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637975 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353309 4.695428 7.065969 4.017526 5.210506 43 H 7.544091 8.250249 2.210294 8.889738 9.512435 44 H 5.393303 4.648479 8.085410 5.858491 5.160674 45 H 9.206237 9.448566 2.733141 10.574156 10.794216 46 H 7.338521 6.552941 2.660273 8.577220 7.901474 47 H 11.206768 11.074429 4.640910 12.568375 12.452176 48 H 9.750519 8.750960 4.615155 10.960875 10.063903 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761426 8.801050 0.000000 24 C 7.896534 2.531827 9.738167 0.000000 25 C 2.087154 7.657208 5.202262 8.122730 0.000000 26 C 8.912037 3.017853 11.033329 1.399103 9.211183 27 C 8.141847 3.764943 9.692291 1.398724 8.032334 28 C 9.995424 4.397584 12.129769 2.417553 10.092141 29 C 9.312860 4.943829 10.918485 2.418305 9.024475 30 C 10.181335 5.202190 12.082179 2.792498 10.010718 31 C 11.436631 6.605410 13.347105 4.219187 11.124072 32 H 4.767344 4.221306 4.829485 5.677520 5.908320 33 H 3.238310 3.780989 6.088313 4.662201 3.880042 34 H 2.642332 4.406374 5.187463 5.937649 4.126722 35 H 6.316108 4.846489 5.701578 4.826156 6.494171 36 H 5.972445 5.788615 4.296655 6.344199 6.424796 37 H 6.863813 4.692748 5.909570 5.329482 7.510076 38 H 3.744411 5.590433 5.040297 5.599665 3.221449 39 H 4.668019 7.182961 3.362981 7.318982 4.213224 40 H 4.590015 8.502952 2.156412 9.959700 5.817725 41 H 5.635100 9.353999 2.137026 9.740815 5.273929 42 H 1.077115 6.822414 4.895898 8.238617 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441051 44 H 3.128030 8.504414 5.727308 8.732733 1.077061 45 H 9.000382 2.719280 11.276678 2.156618 9.517744 46 H 7.565700 4.027284 8.792276 2.139469 7.354261 47 H 10.826298 5.055447 13.115511 3.397027 10.980729 48 H 9.686777 5.882199 11.069740 3.398081 9.186065 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798948 6.118280 8.060078 7.492683 8.367459 33 H 5.702885 5.016405 6.812736 6.247606 7.052068 34 H 6.926220 6.456447 8.163932 7.768450 8.540149 35 H 6.178343 4.575603 7.103832 5.757304 6.927424 36 H 7.654064 6.268857 8.694937 7.498377 8.630625 37 H 6.517186 5.458798 7.590543 6.699436 7.673537 38 H 6.893234 5.305164 7.759356 6.383542 7.540690 39 H 8.694848 6.926560 9.576439 7.997243 9.270048 40 H 11.122619 10.213117 12.353225 11.537727 12.547861 41 H 11.112815 9.388849 12.037331 10.458829 11.743708 42 H 9.189159 8.637922 10.351418 9.864016 10.662968 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823989 8.502904 10.603620 9.387384 10.406529 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370344 3.318741 0.000000 34 H 9.910149 2.561287 1.772633 0.000000 35 H 8.162872 3.051399 4.246085 4.686578 0.000000 36 H 9.899812 2.502468 4.719875 4.512882 1.770736 37 H 8.970859 2.478176 4.894823 4.821651 1.768291 38 H 8.713564 4.021779 2.544964 3.482255 3.454439 39 H 10.416560 4.278558 4.487974 4.651805 3.448771 40 H 13.901133 4.516158 6.118426 4.701614 6.455983 41 H 12.881691 5.766118 6.551619 6.204148 5.486883 42 H 11.964240 4.685924 3.630317 2.540548 6.708146 43 H 6.614303 5.154664 4.596267 5.166261 5.904622 44 H 11.432635 6.842591 4.767228 5.174700 7.102946 45 H 4.570280 6.834518 5.858849 6.894032 6.664705 46 H 4.584586 5.546178 4.578870 5.999545 3.685666 47 H 2.667729 8.937567 7.673756 8.976743 8.131361 48 H 2.667348 8.015274 6.767244 8.331025 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061813 4.609117 2.381026 0.000000 40 H 4.977616 6.181681 5.966471 4.938707 0.000000 41 H 4.436656 6.201679 4.705755 2.493301 4.286134 42 H 6.206924 6.988937 4.556932 5.337527 4.233899 43 H 6.830304 5.665770 6.565518 8.234418 9.341184 44 H 7.102122 8.264599 3.738326 4.569006 6.585352 45 H 7.989629 6.769785 7.381877 9.192462 11.158707 46 H 5.410842 4.802971 4.450162 5.924947 9.460839 47 H 9.690214 8.521576 8.766999 10.624906 13.251728 48 H 7.718262 7.075572 6.509136 7.981518 11.877631 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392877 7.468909 0.000000 44 H 5.468194 4.156292 9.291937 0.000000 45 H 11.550351 9.158236 2.244291 10.207654 0.000000 46 H 8.378565 8.120953 4.776530 7.797469 4.282077 47 H 13.082077 11.137469 4.688802 11.499788 2.448287 48 H 10.402368 10.322943 6.323709 9.440978 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900782 0.0620316 0.0603202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4001862991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3603701462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2382 893. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003045 -0.000001992 2 9 0.000000389 -0.000003349 -0.000000792 3 9 0.000000083 0.000000013 -0.000000552 4 8 -0.000000252 0.000001434 0.000000580 5 7 -0.000000708 -0.000001730 0.000002994 6 7 0.000000227 0.000000244 -0.000001409 7 7 -0.000000968 -0.000000321 0.000003795 8 7 -0.000000866 -0.000002202 0.000005053 9 7 -0.000000388 0.000004827 0.000000370 10 6 0.000000034 -0.000000339 0.000000124 11 6 0.000000476 -0.000000661 -0.000001879 12 6 -0.000000045 -0.000001830 0.000001434 13 6 0.000000079 -0.000000188 -0.000000112 14 6 0.000000604 0.000001030 -0.000003051 15 6 0.000000592 -0.000001182 -0.000001763 16 6 0.000000308 -0.000001684 -0.000000552 17 6 -0.000000138 0.000001399 0.000000137 18 6 0.000000284 -0.000000567 -0.000001412 19 6 0.000000135 -0.000001705 -0.000000775 20 6 -0.000000086 0.000001498 0.000000009 21 6 -0.000000502 -0.000002964 0.000003748 22 6 0.000000521 -0.000002697 -0.000001620 23 6 0.000000169 -0.000000060 -0.000000314 24 6 0.000000185 0.000000536 -0.000001045 25 6 -0.000001035 -0.000000355 0.000005193 26 6 0.000000257 -0.000000206 -0.000001044 27 6 -0.000000025 0.000002335 -0.000000532 28 6 0.000000082 0.000000935 -0.000000850 29 6 -0.000000030 0.000003465 -0.000000144 30 6 -0.000000070 0.000002763 -0.000000279 31 6 -0.000000475 0.000003825 0.000000165 32 1 0.000000621 -0.000001810 -0.000002334 33 1 -0.000000246 -0.000001633 0.000001645 34 1 0.000000032 -0.000003174 0.000000780 35 1 0.000000399 0.000002201 -0.000002589 36 1 0.000000602 0.000001324 -0.000003192 37 1 0.000000915 0.000000724 -0.000004434 38 1 -0.000000509 0.000001439 0.000001874 39 1 -0.000000259 0.000002606 0.000000457 40 1 0.000000442 -0.000002911 -0.000001000 41 1 -0.000000241 0.000002756 0.000000254 42 1 -0.000000416 -0.000004215 0.000003024 43 1 0.000000625 -0.000003437 -0.000001677 44 1 -0.000001384 0.000000451 0.000006193 45 1 0.000000383 -0.000001632 -0.000001330 46 1 -0.000000110 0.000002874 -0.000000550 47 1 0.000000126 0.000000342 -0.000000721 48 1 -0.000000359 0.000004880 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000207 RMS 0.000000046 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.96D-11 DEPred=-4.34D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.00209637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63705 0.36295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 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-0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 -0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00000 -0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D106 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.513170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599743 2 9 0 -3.557550 -0.955315 1.729924 3 9 0 -6.923243 -0.957193 -1.512706 4 8 0 -0.782806 0.323107 -1.210242 5 7 0 -2.190556 1.985936 0.815609 6 7 0 1.565212 -1.041311 0.233663 7 7 0 -1.982730 2.729270 -0.292235 8 7 0 -3.806397 3.454603 0.811090 9 7 0 8.667106 0.760874 -1.745553 10 6 0 -1.503992 -0.181534 -0.113308 11 6 0 -0.863006 -1.542941 0.272740 12 6 0 -1.380974 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935656 15 6 0 0.493458 -1.360919 0.887017 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213257 -1.795954 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969107 0.133822 20 6 0 -4.733947 -0.399371 -2.159470 21 6 0 -3.286360 2.421586 1.449622 22 6 0 2.399050 -1.179718 2.382771 23 6 0 -5.637134 -0.774504 -1.182901 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976787 3.597030 -0.247054 26 6 0 5.120954 -0.528521 1.253778 27 6 0 4.037090 -0.265675 -0.881604 28 6 0 6.333033 -0.185148 0.687672 29 6 0 5.244470 0.078318 -1.459411 30 6 0 6.401148 0.120760 -0.675783 31 6 0 7.651178 0.474065 -1.265736 32 1 0 -1.516318 -1.984650 1.025791 33 1 0 -0.338655 1.115816 1.145267 34 1 0 -1.705264 0.377012 1.998952 35 1 0 -0.101527 -2.047634 -1.677066 36 1 0 -1.756191 -2.607057 -1.386141 37 1 0 -0.393819 -3.444335 -0.632726 38 1 0 -1.026855 1.259214 -1.300682 39 1 0 -2.679467 0.074671 -2.539641 40 1 0 -5.971751 -1.258845 0.891601 41 1 0 -5.066912 -0.258234 -3.176690 42 1 0 -3.653786 1.967926 2.354811 43 1 0 3.073763 -1.158457 3.221040 44 1 0 -3.098803 4.356371 -1.001092 45 1 0 5.085980 -0.768451 2.306851 46 1 0 3.137381 -0.300088 -1.477296 47 1 0 7.227809 -0.154508 1.292081 48 1 0 5.298371 0.314761 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941208 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852257 4.488358 6.283967 2.841158 1.350206 8 N 7.008599 4.511492 5.880365 4.799391 2.183562 9 N 9.328481 12.824448 15.686458 9.475180 11.222707 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809208 12 C 3.543376 2.883948 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664837 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101264 2.349997 4.127291 4.583625 21 C 5.785892 3.399349 5.780870 4.212633 1.338861 22 C 1.710311 5.996471 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110370 6.666154 25 C 6.972015 4.996957 6.157706 4.057075 2.083995 26 C 4.692372 8.702029 12.365269 6.453762 7.744202 27 C 4.963143 8.060660 11.000245 4.866833 6.836217 28 C 6.063410 9.975123 13.459813 7.382111 8.796678 29 C 6.277319 9.418907 12.211813 6.037388 8.005894 30 C 6.748412 10.301507 13.394097 7.206649 8.917428 31 C 8.171194 11.689854 14.646612 8.435517 10.172388 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910274 2.510474 5.181425 36 H 4.820698 3.960178 5.425541 3.092617 5.111943 37 H 3.909474 4.667604 7.042274 3.831247 5.900320 38 H 5.131433 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478960 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990833 5.848364 4.863904 2.123795 43 H 2.442501 6.799927 11.062956 6.058417 6.586833 44 H 7.925240 5.990235 6.566739 4.655621 3.121582 45 H 4.421344 8.664778 12.603416 6.928499 7.922022 46 H 4.892426 7.452362 10.082123 3.978386 6.234600 47 H 6.760321 10.823907 14.448647 8.405931 9.670270 48 H 7.097917 9.901315 12.328208 6.218993 8.363681 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927292 13.014641 0.000000 10 C 3.206184 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281026 4.147212 11.760416 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434152 3.598442 4.517657 12.113654 2.540579 18 C 1.375804 6.064860 7.816862 6.845028 4.389816 19 C 6.826868 4.960200 4.705575 14.159955 3.846170 20 C 6.768942 4.565541 4.953553 13.457553 3.829731 21 C 6.083417 2.197314 1.321092 12.484089 3.520770 22 C 2.309352 6.452585 7.902828 7.752256 4.739254 23 C 7.345177 5.140466 5.021249 14.397405 4.310279 24 C 2.448508 6.838689 8.751102 5.378752 5.505911 25 C 6.509612 1.320303 1.352112 12.077646 4.057655 26 C 3.734554 7.966535 9.785645 4.820137 6.773422 27 C 2.820570 6.749465 8.844545 4.820504 5.594725 28 C 4.865311 8.866000 10.773628 3.501919 7.877852 29 C 4.202024 7.786030 9.923340 3.501742 6.886310 30 C 5.056064 8.788677 10.840631 2.586256 7.930889 31 C 6.448530 9.942123 12.019685 1.159566 9.250678 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018100 2.715259 4.196050 9.465018 2.150614 34 H 3.977926 3.295398 3.911182 11.034253 2.194112 35 H 2.727928 5.317471 7.084603 9.207678 2.809729 36 H 4.013359 5.452003 6.765714 10.959802 2.750794 37 H 3.219154 6.383884 7.831069 10.050996 3.485419 38 H 3.790177 2.022802 4.123732 9.716951 1.926986 39 H 5.191717 3.547276 4.890941 11.395006 2.708223 40 H 7.568753 5.763577 5.187661 15.010996 4.704393 41 H 7.498585 5.172759 5.592534 13.845937 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915789 43 H 3.348711 7.281871 8.626980 7.722458 5.747008 44 H 7.239656 2.096558 2.144267 12.325520 4.891234 45 H 4.094920 8.303973 9.957202 5.620078 7.044812 46 H 2.438957 6.066046 8.218909 5.636973 4.839098 47 H 5.828522 9.780606 11.619412 3.483780 8.844218 48 H 4.828578 7.985770 10.188212 3.483552 7.230016 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544376 6.993960 5.289874 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641921 8.275843 6.581950 4.716049 27 C 5.193733 5.855759 7.017968 5.293054 4.109125 28 C 7.334763 7.787339 9.377852 7.640418 5.960101 29 C 6.552106 7.126277 8.283910 6.557422 5.490833 30 C 7.512359 8.003376 9.385782 7.633684 6.287966 31 C 8.884061 9.332905 10.683619 8.931553 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334657 6.773551 8.533610 6.910626 4.843367 46 H 4.539869 5.300307 6.186471 4.506406 3.702117 47 H 8.272127 8.666208 10.353241 8.623488 6.853538 48 H 7.012097 7.590888 8.540869 6.864693 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182196 6.836699 4.138300 4.804045 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083571 25 C 4.525769 4.135534 7.347488 5.119591 4.766148 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091993 7.500426 2.474437 9.379334 8.864644 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407860 8.663132 3.750577 10.676648 10.014344 30 C 10.429538 9.877766 4.258803 11.740457 11.245542 31 C 11.772421 11.092407 5.685472 13.067290 12.448011 32 H 2.762491 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440120 5.704005 34 H 2.948165 4.200756 4.651274 4.234473 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381211 2.936680 5.318397 4.156159 3.786680 37 H 4.560057 4.568752 4.300785 5.513562 5.517198 38 H 3.949288 2.842457 4.895573 4.994731 4.151019 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353319 4.695445 7.065956 4.017540 5.210526 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648486 8.085407 5.858487 5.160680 45 H 9.206243 9.448574 2.733141 10.574161 10.794222 46 H 7.338501 6.552920 2.660273 8.577204 7.901457 47 H 11.206770 11.074432 4.640910 12.568376 12.452179 48 H 9.750500 8.750941 4.615154 10.960859 10.063887 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896516 2.531827 9.738164 0.000000 25 C 2.087154 7.657215 5.202265 8.122716 0.000000 26 C 8.912038 3.017854 11.033330 1.399103 9.211193 27 C 8.141800 3.764942 9.692281 1.398724 8.032286 28 C 9.995417 4.397585 12.129769 2.417553 10.092142 29 C 9.312811 4.943828 10.918474 2.418304 9.024423 30 C 10.181305 5.202190 12.082173 2.792497 10.010691 31 C 11.436596 6.605410 13.347098 4.219186 11.124040 32 H 4.767347 4.221305 4.829483 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662185 3.880042 34 H 2.642331 4.406373 5.187464 5.937635 4.126722 35 H 6.316112 4.846488 5.701580 4.826160 6.494174 36 H 5.972455 5.788612 4.296659 6.344202 6.424801 37 H 6.863818 4.692742 5.909573 5.329488 7.510079 38 H 3.744415 5.590443 5.040293 5.599661 3.221452 39 H 4.668035 7.182964 3.362981 7.318979 4.213237 40 H 4.590020 8.502951 2.156412 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740813 5.273940 42 H 1.077114 6.822409 4.895917 8.238596 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441060 44 H 3.128030 8.504423 5.727308 8.732722 1.077061 45 H 9.000404 2.719282 11.276684 2.156618 9.517777 46 H 7.565634 4.027282 8.792261 2.139469 7.354188 47 H 10.826303 5.055449 13.115513 3.397027 10.980745 48 H 9.686710 5.882198 11.069725 3.398080 9.185991 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702890 5.016360 6.812732 6.247562 7.052043 34 H 6.926220 6.456414 8.163927 7.768417 8.540128 35 H 6.178338 4.575619 7.103830 5.757320 6.927430 36 H 7.654059 6.268870 8.694935 7.498391 8.630631 37 H 6.517176 5.458825 7.590539 6.699462 7.673548 38 H 6.893245 5.305135 7.759361 6.383512 7.540677 39 H 8.694851 6.926547 9.576440 7.997229 9.270041 40 H 11.122619 10.213107 12.353223 11.537716 12.547854 41 H 11.112817 9.388840 12.037332 10.458819 11.743703 42 H 9.189155 8.637877 10.351407 9.863968 10.662936 43 H 2.908252 4.307754 4.241241 5.305488 5.281393 44 H 9.824002 8.502855 10.603624 9.387331 10.406502 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318742 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713549 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278553 4.487976 4.651807 3.448766 40 H 13.901125 4.516158 6.118425 4.701613 6.455988 41 H 12.881684 5.766114 6.551620 6.204150 5.486881 42 H 11.964204 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596275 5.166262 5.904621 44 H 11.432603 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858874 6.894047 6.664693 46 H 4.584586 5.546180 4.578804 5.999498 3.685696 47 H 2.667728 8.937566 7.673764 8.976746 8.131354 48 H 2.667348 8.015276 6.767186 8.330982 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977623 6.181688 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337543 4.233910 43 H 6.830301 5.665763 6.565529 8.234421 9.341182 44 H 7.102126 8.264602 3.738329 4.569019 6.585345 45 H 7.989617 6.769761 7.381902 9.192470 11.158712 46 H 5.410865 4.803016 4.450110 5.924925 9.460824 47 H 9.690208 8.521564 8.767012 10.624910 13.251729 48 H 7.718282 7.075609 6.509090 7.981497 11.877616 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468205 4.156292 9.291948 0.000000 45 H 11.550357 9.158251 2.244296 10.207692 0.000000 46 H 8.378550 8.120891 4.776527 7.797395 4.282076 47 H 13.082080 11.137469 4.688805 11.499808 2.448288 48 H 10.402354 10.322880 6.323707 9.440900 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005462030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607300567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003305 -0.000001911 2 9 0.000000429 -0.000003355 -0.000000749 3 9 0.000000191 0.000000021 -0.000000503 4 8 -0.000000203 0.000001331 0.000000628 5 7 -0.000000419 -0.000001869 0.000003059 6 7 0.000000338 0.000000099 -0.000001155 7 7 -0.000000821 -0.000000029 0.000003685 8 7 -0.000000828 -0.000002325 0.000004929 9 7 -0.000000394 0.000004816 0.000000369 10 6 0.000000121 -0.000000292 -0.000000007 11 6 0.000000474 -0.000000658 -0.000001824 12 6 -0.000000084 -0.000001948 0.000001331 13 6 0.000000169 -0.000000161 -0.000000102 14 6 0.000000614 0.000001043 -0.000003085 15 6 0.000000620 -0.000000963 -0.000001891 16 6 0.000000095 -0.000001767 -0.000000461 17 6 -0.000000252 0.000001417 -0.000000037 18 6 0.000000263 -0.000000624 -0.000001712 19 6 0.000000188 -0.000001703 -0.000000778 20 6 -0.000000146 0.000001487 0.000000088 21 6 -0.000000886 -0.000002595 0.000003679 22 6 0.000000611 -0.000002440 -0.000001698 23 6 0.000000107 -0.000000051 -0.000000425 24 6 0.000000158 0.000000490 -0.000000962 25 6 -0.000001185 -0.000000495 0.000005410 26 6 0.000000099 -0.000000201 -0.000001075 27 6 -0.000000071 0.000002286 -0.000000442 28 6 0.000000089 0.000000893 -0.000000560 29 6 -0.000000308 0.000003422 -0.000000287 30 6 -0.000000134 0.000002738 -0.000000277 31 6 -0.000000164 0.000003923 0.000000028 32 1 0.000000602 -0.000001817 -0.000002364 33 1 -0.000000231 -0.000001613 0.000001642 34 1 0.000000015 -0.000003170 0.000000824 35 1 0.000000404 0.000002195 -0.000002574 36 1 0.000000581 0.000001329 -0.000003193 37 1 0.000000904 0.000000731 -0.000004421 38 1 -0.000000537 0.000001459 0.000001922 39 1 -0.000000251 0.000002615 0.000000476 40 1 0.000000435 -0.000002919 -0.000001011 41 1 -0.000000218 0.000002766 0.000000264 42 1 -0.000000372 -0.000004243 0.000003097 43 1 0.000000629 -0.000003414 -0.000001620 44 1 -0.000001350 0.000000386 0.000006233 45 1 0.000000411 -0.000001588 -0.000001341 46 1 -0.000000028 0.000002857 -0.000000538 47 1 0.000000159 0.000000380 -0.000000712 48 1 -0.000000320 0.000004861 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 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 0.000000237 RMS 0.000000052 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.50D-11 DEPred=-1.51D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.21682643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 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-0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13794 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06434 -0.00000 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-3.13960 D102 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13460 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-1.540000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564359 2.599736 2 9 0 -3.557550 -0.955340 1.729917 3 9 0 -6.923242 -0.957192 -1.512715 4 8 0 -0.782808 0.323126 -1.210233 5 7 0 -2.190568 1.985933 0.815629 6 7 0 1.565216 -1.041310 0.233655 7 7 0 -1.982738 2.729280 -0.292206 8 7 0 -3.806422 3.454586 0.811111 9 7 0 8.667125 0.760832 -1.745556 10 6 0 -1.503994 -0.181527 -0.113305 11 6 0 -0.863003 -1.542935 0.272731 12 6 0 -1.380982 0.814007 1.059742 13 6 0 -2.968604 -0.394060 -0.487074 14 6 0 -0.774507 -2.470650 -0.935673 15 6 0 0.493461 -1.360913 0.887009 16 6 0 -3.929609 -0.773172 0.442971 17 6 0 -3.407212 -0.213236 -1.795952 18 6 0 2.658379 -0.932545 1.061907 19 6 0 -5.260543 -0.969119 0.133813 20 6 0 -4.733948 -0.399351 -2.159471 21 6 0 -3.286381 2.421568 1.449638 22 6 0 2.399050 -1.179703 2.382765 23 6 0 -5.637134 -0.774501 -1.182907 24 6 0 3.955795 -0.572924 0.480527 25 6 0 -2.976803 3.597032 -0.247023 26 6 0 5.120946 -0.528457 1.253789 27 6 0 4.037112 -0.265748 -0.881625 28 6 0 6.333028 -0.185094 0.687683 29 6 0 5.244495 0.078234 -1.459432 30 6 0 6.401160 0.120739 -0.675787 31 6 0 7.651193 0.474033 -1.265740 32 1 0 -1.516313 -1.984652 1.025779 33 1 0 -0.338665 1.115817 1.145284 34 1 0 -1.705272 0.377000 1.998960 35 1 0 -0.101524 -2.047610 -1.677080 36 1 0 -1.756187 -2.607039 -1.386158 37 1 0 -0.393811 -3.444320 -0.632751 38 1 0 -1.026858 1.259234 -1.300664 39 1 0 -2.679469 0.074705 -2.539635 40 1 0 -5.971749 -1.258870 0.891589 41 1 0 -5.066913 -0.258202 -3.176688 42 1 0 -3.653810 1.967896 2.354819 43 1 0 3.073762 -1.158441 3.221035 44 1 0 -3.098818 4.356380 -1.001055 45 1 0 5.085959 -0.768324 2.306876 46 1 0 3.137414 -0.300209 -1.477331 47 1 0 7.227793 -0.154403 1.292106 48 1 0 5.298410 0.314619 -2.512232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724077 4.673600 0.000000 4 O 4.518626 4.240066 6.279780 0.000000 5 N 4.941193 3.369814 6.039980 2.975035 0.000000 6 N 2.557699 5.337502 8.666648 3.075665 4.858889 7 N 5.852240 4.488367 6.283971 2.841159 1.350206 8 N 7.008585 4.511495 5.880350 4.799387 2.183563 9 N 9.328482 12.824463 15.686470 9.475199 11.222746 10 C 3.786637 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543361 2.883951 6.361707 2.398242 1.445140 13 C 4.970089 2.361555 4.124101 2.411436 2.822541 14 C 3.954071 4.140877 6.358496 2.807248 4.993338 15 C 1.743266 4.157605 7.805712 2.977126 4.290744 16 C 5.210169 1.351978 3.580559 3.719854 3.282651 17 C 6.197010 3.606254 3.605018 2.741943 3.624489 18 C 2.533469 6.251762 9.921529 4.310580 5.664843 19 C 6.520931 2.334078 2.340035 4.850409 4.315316 20 C 7.351547 4.101265 2.349997 4.127291 4.583621 21 C 5.785880 3.399352 5.780856 4.212630 1.338862 22 C 1.710311 5.996469 10.105909 5.029150 5.791525 23 C 7.462313 3.583561 1.340232 4.976948 4.846953 24 C 3.971400 7.626111 11.066802 5.110375 6.666170 25 C 6.971999 4.996964 6.157703 4.057073 2.083995 26 C 4.692370 8.702024 12.365266 6.453751 7.744183 27 C 4.963145 8.060682 11.000260 4.866866 6.836281 28 C 6.063409 9.975122 13.459813 7.382106 8.796671 29 C 6.277321 9.418930 12.211829 6.037421 8.005959 30 C 6.748413 10.301518 13.394106 7.206663 8.917459 31 C 8.171194 11.689868 14.646623 8.435534 10.172424 32 H 2.788440 2.392059 6.060900 3.296001 4.032906 33 H 3.236800 3.872042 7.397227 2.524695 2.072516 34 H 3.184678 2.297487 6.429551 3.339575 2.055346 35 H 4.386826 4.974414 6.910272 2.510474 5.181425 36 H 4.820703 3.960170 5.425538 3.092618 5.111941 37 H 3.909486 4.667597 7.042273 3.831247 5.900320 38 H 5.131418 4.526938 6.302765 0.971616 2.522104 39 H 6.390507 4.478961 4.486533 2.329452 3.892250 40 H 6.938962 2.573574 2.603272 5.817687 4.983156 41 H 8.298897 5.180632 2.589083 4.749573 5.408151 42 H 5.648155 2.990832 5.848345 4.863900 2.123796 43 H 2.442501 6.799925 11.062954 6.058408 6.586822 44 H 7.925223 5.990243 6.566738 4.655619 3.121582 45 H 4.421341 8.664762 12.603406 6.928473 7.921969 46 H 4.892430 7.452394 10.082146 3.978445 6.234702 47 H 6.760319 10.823900 14.448642 8.405918 9.670242 48 H 7.097920 9.901346 12.328232 6.219042 8.363775 6 7 8 9 10 6 N 0.000000 7 N 5.204023 0.000000 8 N 7.028586 2.251488 0.000000 9 N 7.589605 10.927332 13.014692 0.000000 10 C 3.206191 2.955334 4.401936 10.344271 0.000000 11 C 2.479799 4.452503 5.824842 10.010203 1.553488 12 C 3.578366 2.420361 3.594055 10.432497 1.543457 13 C 4.636153 3.281030 4.147203 11.760432 1.526419 14 C 2.980712 5.377095 6.881293 10.012133 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505344 4.074060 4.245544 12.877132 2.557947 17 C 5.434156 3.598442 4.517640 12.113669 2.540580 18 C 1.375804 6.064862 7.816870 6.845028 4.389818 19 C 6.826871 4.960207 4.705568 14.159968 3.846170 20 C 6.768946 4.565541 4.953534 13.457567 3.829732 21 C 6.083431 2.197315 1.321092 12.484135 3.520767 22 C 2.309352 6.452572 7.902823 7.752256 4.739249 23 C 7.345181 5.140470 5.021234 14.397418 4.310279 24 C 2.448509 6.838702 8.751121 5.378753 5.505917 25 C 6.509624 1.320303 1.352112 12.077694 4.057654 26 C 3.734555 7.966509 9.785626 4.820137 6.773414 27 C 2.820570 6.749534 8.844618 4.820504 5.594754 28 C 4.865313 8.865987 10.773622 3.501919 7.877849 29 C 4.202025 7.786101 9.923418 3.501742 6.886338 30 C 5.056066 8.788707 10.840670 2.586256 7.930903 31 C 6.448532 9.942160 12.019731 1.159566 9.250693 32 H 3.318611 4.916889 5.905590 10.905062 2.132821 33 H 3.018116 2.715257 4.196052 9.465052 2.150614 34 H 3.977939 3.295398 3.911182 11.034281 2.194112 35 H 2.727924 5.317473 7.084597 9.207673 2.809729 36 H 4.013355 5.452005 6.765704 10.959797 2.750793 37 H 3.219146 6.383885 7.831063 10.050980 3.485419 38 H 3.790183 2.022802 4.123728 9.716977 1.926986 39 H 5.191722 3.547272 4.890922 11.395022 2.708223 40 H 7.568755 5.763586 5.187658 15.011008 4.704393 41 H 7.498588 5.172758 5.592511 13.845951 4.699424 42 H 6.386931 3.221635 2.148621 13.041300 3.915784 43 H 3.348711 7.281856 8.626973 7.722457 5.747002 44 H 7.239666 2.096557 2.144267 12.325569 4.891233 45 H 4.094923 8.303911 9.957144 5.620078 7.044791 46 H 2.438956 6.066159 8.219021 5.636972 4.839145 47 H 5.828524 9.780570 11.619382 3.483780 8.844208 48 H 4.828578 7.985876 10.188325 3.483553 7.230056 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876396 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838849 4.483990 17 C 3.538439 3.649086 1.392206 3.573113 4.871416 18 C 3.659987 4.400782 5.861079 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850043 5.816302 20 C 4.712495 4.803952 2.431744 4.633048 6.126292 21 C 4.793240 2.523255 3.432141 5.994415 5.376888 22 C 3.901945 4.473691 6.137176 4.769700 2.429278 23 C 5.049920 5.066326 2.783876 5.155888 6.497124 24 C 4.919849 5.544390 6.993965 5.289872 3.574060 25 C 5.581895 3.464030 3.998312 6.491619 6.157108 26 C 6.148112 6.641907 8.275837 6.581962 4.716050 27 C 5.193734 5.855811 7.017991 5.293033 4.109126 28 C 7.334765 7.787335 9.377851 7.640426 5.960102 29 C 6.552108 7.126328 8.283933 6.557403 5.490834 30 C 7.512361 8.003401 9.385794 7.633678 6.287968 31 C 8.884064 9.332933 10.683633 8.931547 7.696394 32 H 1.090417 2.802135 2.632083 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169303 2.625515 34 H 2.715775 1.085481 2.893251 4.193746 3.015163 35 H 2.153209 4.161257 3.517171 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217852 2.427993 2.676880 3.756187 3.736637 39 H 3.718294 3.897198 2.125170 3.560956 4.885732 40 H 5.153927 5.039865 3.415770 5.640800 6.466017 41 H 5.587655 5.716910 3.413998 5.323704 6.974766 42 H 4.944657 2.859096 3.758284 6.230443 5.516820 43 H 4.933401 5.329773 7.130535 5.814575 3.485200 44 H 6.436094 4.443675 4.779938 7.212145 7.011183 45 H 6.334660 6.773510 8.533593 6.910651 4.843368 46 H 4.539870 5.300389 6.186508 4.506366 3.702119 47 H 8.272130 8.666188 10.353233 8.623503 6.853539 48 H 7.012099 7.590960 8.540902 6.864662 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618918 6.743601 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410789 4.182182 6.836708 4.138293 4.804029 22 C 6.631742 7.218616 1.368577 7.985706 8.492380 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888036 7.715284 1.466499 9.231363 9.083576 25 C 4.525772 4.135526 7.347492 5.119594 4.766140 26 C 9.090097 9.062547 2.502867 10.451021 10.430050 27 C 8.092014 7.500448 2.474438 9.379351 8.864662 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407881 8.663155 3.750577 10.676666 10.014364 30 C 10.429549 9.877777 4.258803 11.740467 11.245553 31 C 11.772434 11.092421 5.685473 13.067302 12.448023 32 H 2.762490 3.830872 4.305378 3.980725 4.797101 33 H 4.117816 4.453452 3.631116 5.440121 5.704003 34 H 2.948164 4.200754 4.651282 4.234473 5.202705 35 H 4.557745 3.782411 4.045057 5.572966 4.940527 36 H 3.381205 2.936683 5.318397 4.156153 3.786682 37 H 4.560052 4.568755 4.300784 5.513557 5.517200 38 H 3.949291 2.842458 4.895571 4.994734 4.151020 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637975 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391506 1.079593 42 H 3.353309 4.695429 7.065968 4.017526 5.210506 43 H 7.544089 8.250248 2.210294 8.889736 9.512433 44 H 5.393303 4.648479 8.085410 5.858491 5.160674 45 H 9.206228 9.448559 2.733141 10.574148 10.794210 46 H 7.338533 6.552955 2.660274 8.577232 7.901486 47 H 11.206763 11.074425 4.640909 12.568370 12.452174 48 H 9.750531 8.750974 4.615155 10.960886 10.063916 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761426 8.801049 0.000000 24 C 7.896535 2.531826 9.738168 0.000000 25 C 2.087154 7.657204 5.202262 8.122732 0.000000 26 C 8.912023 3.017851 11.033327 1.399103 9.211168 27 C 8.141868 3.764944 9.692298 1.398723 8.032359 28 C 9.995414 4.397582 12.129768 2.417553 10.092131 29 C 9.312881 4.943829 10.918492 2.418305 9.024501 30 C 10.181341 5.202190 12.082183 2.792498 10.010726 31 C 11.436639 6.605410 13.347110 4.219187 11.124082 32 H 4.767345 4.221306 4.829485 5.677520 5.908321 33 H 3.238310 3.780986 6.088312 4.662202 3.880041 34 H 2.642332 4.406370 5.187462 5.937649 4.126722 35 H 6.316108 4.846491 5.701577 4.826158 6.494172 36 H 5.972447 5.788615 4.296656 6.344200 6.424798 37 H 6.863814 4.692750 5.909572 5.329481 7.510077 38 H 3.744412 5.590431 5.040296 5.599668 3.221450 39 H 4.668019 7.182960 3.362981 7.318984 4.213225 40 H 4.590016 8.502950 2.156412 9.959700 5.817725 41 H 5.635100 9.353998 2.137026 9.740817 5.273929 42 H 1.077115 6.822410 4.895898 8.238618 3.143566 43 H 7.510375 1.076282 9.768409 2.937889 8.441047 44 H 3.128030 8.504411 5.727308 8.732736 1.077061 45 H 9.000353 2.719277 11.276672 2.156618 9.517713 46 H 7.565736 4.027286 8.792288 2.139469 7.354304 47 H 10.826278 5.055445 13.115508 3.397027 10.980708 48 H 9.686810 5.882200 11.069751 3.398080 9.186106 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798948 6.118280 8.060079 7.492683 8.367460 33 H 5.702872 5.016424 6.812727 6.247624 7.052072 34 H 6.926210 6.456460 8.163925 7.768462 8.540152 35 H 6.178350 4.575597 7.103839 5.757300 6.927426 36 H 7.654069 6.268852 8.694943 7.498374 8.630627 37 H 6.517195 5.458785 7.590551 6.699424 7.673535 38 H 6.893226 5.305183 7.759351 6.383561 7.540697 39 H 8.694845 6.926570 9.576439 7.997254 9.270053 40 H 11.122615 10.213123 12.353223 11.537733 12.547864 41 H 11.112813 9.388857 12.037332 10.458838 11.743713 42 H 9.189145 8.637941 10.351408 9.864034 10.662973 43 H 2.908246 4.307756 4.241237 5.305489 5.281392 44 H 9.823973 8.502930 10.603609 9.387412 10.406538 45 H 1.080626 3.393994 2.125352 3.863531 3.378826 46 H 3.383121 1.079588 3.861669 2.140872 3.386991 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370350 3.318741 0.000000 34 H 9.910153 2.561287 1.772633 0.000000 35 H 8.162874 3.051399 4.246085 4.686577 0.000000 36 H 9.899814 2.502468 4.719875 4.512882 1.770736 37 H 8.970856 2.478177 4.894823 4.821651 1.768291 38 H 8.713572 4.021779 2.544964 3.482255 3.454439 39 H 10.416567 4.278558 4.487974 4.651804 3.448771 40 H 13.901136 4.516158 6.118426 4.701613 6.455983 41 H 12.881697 5.766118 6.551618 6.204147 5.486883 42 H 11.964246 4.685924 3.630317 2.540548 6.708146 43 H 6.614302 5.154664 4.596264 5.166257 5.904624 44 H 11.432647 6.842592 4.767228 5.174700 7.102947 45 H 4.570280 6.834519 5.858824 6.894012 6.664717 46 H 4.584586 5.546177 4.578904 5.999568 3.685652 47 H 2.667729 8.937568 7.673740 8.976730 8.131370 48 H 2.667348 8.015274 6.767271 8.331045 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935391 4.792732 0.000000 39 H 3.061814 4.609118 2.381025 0.000000 40 H 4.977616 6.181682 5.966471 4.938707 0.000000 41 H 4.436658 6.201680 4.705754 2.493301 4.286134 42 H 6.206925 6.988937 4.556933 5.337527 4.233900 43 H 6.830305 5.665771 6.565516 8.234417 9.341182 44 H 7.102124 8.264600 3.738327 4.569007 6.585352 45 H 7.989639 6.769803 7.381861 9.192455 11.158700 46 H 5.410832 4.802947 4.450195 5.924962 9.460849 47 H 9.690223 8.521589 8.766989 10.624903 13.251723 48 H 7.718255 7.075553 6.509164 7.981533 11.877641 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392876 7.468904 0.000000 44 H 5.468194 4.156292 9.291933 0.000000 45 H 11.550346 9.158207 2.244285 10.207623 0.000000 46 H 8.378577 8.120985 4.776531 7.797515 4.282076 47 H 13.082075 11.137450 4.688798 11.499767 2.448287 48 H 10.402381 10.322972 6.323710 9.441023 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900784 0.0620316 0.0603202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4000892047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3602730516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000783 -0.000003031 -0.000002124 2 9 0.000000376 -0.000003328 -0.000000875 3 9 -0.000000001 -0.000000000 -0.000000572 4 8 -0.000000260 0.000001469 0.000000630 5 7 -0.000000707 -0.000001642 0.000002882 6 7 0.000000234 0.000000255 -0.000001611 7 7 -0.000000923 -0.000000356 0.000004203 8 7 -0.000000948 -0.000001933 0.000005222 9 7 -0.000000468 0.000004809 0.000000413 10 6 -0.000000111 -0.000000302 0.000000110 11 6 0.000000438 -0.000000640 -0.000001916 12 6 -0.000000160 -0.000001703 0.000001409 13 6 -0.000000070 -0.000000264 -0.000000147 14 6 0.000000568 0.000001015 -0.000003062 15 6 0.000000267 -0.000001245 -0.000001604 16 6 0.000000443 -0.000001660 -0.000000687 17 6 -0.000000011 0.000001380 0.000000349 18 6 0.000000388 -0.000000638 -0.000000974 19 6 0.000000243 -0.000001705 -0.000000665 20 6 -0.000000045 0.000001520 -0.000000042 21 6 -0.000000289 -0.000003212 0.000003611 22 6 0.000000496 -0.000002660 -0.000001591 23 6 0.000000133 -0.000000065 -0.000000307 24 6 0.000000185 0.000000521 -0.000001007 25 6 -0.000001060 -0.000000597 0.000004926 26 6 0.000000379 -0.000000203 -0.000000994 27 6 -0.000000002 0.000002366 -0.000000639 28 6 0.000000065 0.000000911 -0.000000799 29 6 -0.000000048 0.000003490 -0.000000216 30 6 -0.000000163 0.000002726 -0.000000193 31 6 -0.000000243 0.000003891 0.000000043 32 1 0.000000657 -0.000001797 -0.000002364 33 1 -0.000000264 -0.000001643 0.000001656 34 1 0.000000058 -0.000003151 0.000000750 35 1 0.000000418 0.000002205 -0.000002612 36 1 0.000000618 0.000001331 -0.000003185 37 1 0.000000922 0.000000705 -0.000004428 38 1 -0.000000475 0.000001406 0.000001851 39 1 -0.000000295 0.000002589 0.000000463 40 1 0.000000412 -0.000002914 -0.000001003 41 1 -0.000000255 0.000002758 0.000000218 42 1 -0.000000418 -0.000004189 0.000003039 43 1 0.000000540 -0.000003437 -0.000001781 44 1 -0.000001405 0.000000500 0.000006178 45 1 0.000000388 -0.000001640 -0.000001349 46 1 -0.000000146 0.000002883 -0.000000580 47 1 0.000000111 0.000000332 -0.000000732 48 1 -0.000000357 0.000004891 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 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 0.000000271 RMS 0.000000065 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.27D-12 DEPred=-1.54D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.23454458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.642453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564383 2.599745 2 9 0 -3.557550 -0.955301 1.729928 3 9 0 -6.923245 -0.957192 -1.512699 4 8 0 -0.782805 0.323095 -1.210249 5 7 0 -2.190549 1.985937 0.815596 6 7 0 1.565209 -1.041311 0.233667 7 7 0 -1.982726 2.729263 -0.292254 8 7 0 -3.806379 3.454616 0.811082 9 7 0 8.667096 0.760899 -1.745548 10 6 0 -1.503991 -0.181539 -0.113311 11 6 0 -0.863008 -1.542946 0.272743 12 6 0 -1.380969 0.814010 1.059722 13 6 0 -2.968603 -0.394068 -0.487074 14 6 0 -0.774515 -2.470677 -0.935649 15 6 0 0.493456 -1.360924 0.887020 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407211 -0.213270 -1.795955 18 6 0 2.658374 -0.932556 1.061918 19 6 0 -5.260545 -0.969098 0.133827 20 6 0 -4.733948 -0.399382 -2.159469 21 6 0 -3.286344 2.421598 1.449616 22 6 0 2.399050 -1.179730 2.382773 23 6 0 -5.637136 -0.774505 -1.182896 24 6 0 3.955786 -0.572923 0.480536 25 6 0 -2.976777 3.597030 -0.247070 26 6 0 5.120957 -0.528552 1.253774 27 6 0 4.037079 -0.265638 -0.881592 28 6 0 6.333034 -0.185172 0.687668 29 6 0 5.244457 0.078362 -1.459400 30 6 0 6.401141 0.120774 -0.675779 31 6 0 7.651169 0.474085 -1.265732 32 1 0 -1.516321 -1.984649 1.025796 33 1 0 -0.338649 1.115814 1.145255 34 1 0 -1.705258 0.377018 1.998947 35 1 0 -0.101531 -2.047648 -1.677061 36 1 0 -1.756195 -2.607068 -1.386133 37 1 0 -0.393823 -3.444344 -0.632714 38 1 0 -1.026855 1.259202 -1.300695 39 1 0 -2.679466 0.074650 -2.539645 40 1 0 -5.971752 -1.258828 0.891610 41 1 0 -5.066913 -0.258253 -3.176689 42 1 0 -3.653766 1.967946 2.354810 43 1 0 3.073763 -1.158472 3.221041 44 1 0 -3.098793 4.356367 -1.001112 45 1 0 5.085989 -0.768513 2.306840 46 1 0 3.137365 -0.300027 -1.477279 47 1 0 7.227815 -0.154557 1.292071 48 1 0 5.298352 0.314834 -2.512180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941216 3.369803 6.039982 2.975035 0.000000 6 N 2.557699 5.337495 8.666645 3.075657 4.858867 7 N 5.852267 4.488352 6.283962 2.841156 1.350206 8 N 7.008605 4.511492 5.880380 4.799396 2.183562 9 N 9.328481 12.824440 15.686453 9.475171 11.222684 10 C 3.786650 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543383 2.883945 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822541 14 C 3.954061 4.140887 6.358499 2.807247 4.993337 15 C 1.743265 4.157604 7.805711 2.977129 4.290741 16 C 5.210175 1.351978 3.580559 3.719853 3.282645 17 C 6.197015 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251757 9.921527 4.310582 5.664833 19 C 6.520934 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101264 2.349997 4.127290 4.583627 21 C 5.785897 3.399349 5.780881 4.212636 1.338861 22 C 1.710311 5.996470 10.105910 5.029164 5.791538 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066796 5.110367 6.666143 25 C 6.972024 4.996952 6.157708 4.057077 2.083995 26 C 4.692373 8.702029 12.365271 6.453768 7.744209 27 C 4.963142 8.060649 11.000238 4.866816 6.836182 28 C 6.063411 9.975122 13.459813 7.382113 8.796678 29 C 6.277318 9.418895 12.211805 6.037372 8.005858 30 C 6.748412 10.301499 13.394093 7.206641 8.917409 31 C 8.171194 11.689846 14.646607 8.435508 10.172366 32 H 2.788437 2.392065 6.060896 3.296001 4.032905 33 H 3.236829 3.872038 7.397229 2.524694 2.072516 34 H 3.184696 2.297483 6.429554 3.339576 2.055346 35 H 4.386819 4.974422 6.910275 2.510473 5.181423 36 H 4.820695 3.960184 5.425543 3.092617 5.111944 37 H 3.909467 4.667610 7.042276 3.831246 5.900320 38 H 5.131442 4.526932 6.302759 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892261 40 H 6.938964 2.573573 2.603272 5.817686 4.983149 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648167 2.990837 5.848381 4.863907 2.123795 43 H 2.442501 6.799927 11.062956 6.058423 6.586840 44 H 7.925249 5.990230 6.566740 4.655623 3.121583 45 H 4.421345 8.664784 12.603420 6.928511 7.922046 46 H 4.892424 7.452345 10.082113 3.978356 6.234547 47 H 6.760322 10.823909 14.448649 8.405938 9.670280 48 H 7.097916 9.901299 12.328198 6.218968 8.363631 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589602 10.927270 13.014609 0.000000 10 C 3.206180 2.955330 4.401945 10.344245 0.000000 11 C 2.479799 4.452500 5.824848 10.010199 1.553488 12 C 3.578344 2.420361 3.594056 10.432448 1.543457 13 C 4.636145 3.281022 4.147221 11.760409 1.526419 14 C 2.980721 5.377091 6.881305 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505338 4.074046 4.245554 12.877110 2.557947 17 C 5.434149 3.598440 4.517672 12.113647 2.540579 18 C 1.375804 6.064859 7.816855 6.845027 4.389815 19 C 6.826866 4.960193 4.705584 14.159948 3.846170 20 C 6.768940 4.565538 4.953571 13.457547 3.829731 21 C 6.083407 2.197314 1.321093 12.484060 3.520774 22 C 2.309352 6.452593 7.902830 7.752257 4.739257 23 C 7.345176 5.140461 5.021263 14.397399 4.310279 24 C 2.448508 6.838682 8.751088 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077619 4.057656 26 C 3.734553 7.966547 9.785649 4.820137 6.773424 27 C 2.820569 6.749429 8.844504 4.820504 5.594710 28 C 4.865310 8.866005 10.773624 3.501919 7.877852 29 C 4.202024 7.785992 9.923296 3.501742 6.886295 30 C 5.056063 8.788660 10.840605 2.586256 7.930882 31 C 6.448529 9.942103 12.019656 1.159566 9.250669 32 H 3.318612 4.916885 5.905597 10.905062 2.132820 33 H 3.018088 2.715261 4.196048 9.464996 2.150613 34 H 3.977917 3.295398 3.911181 11.034235 2.194112 35 H 2.727933 5.317468 7.084608 9.207684 2.809728 36 H 4.013362 5.452001 6.765724 10.959808 2.750795 37 H 3.219160 6.383882 7.831075 10.051006 3.485419 38 H 3.790174 2.022801 4.123736 9.716938 1.926986 39 H 5.191714 3.547278 4.890958 11.394999 2.708223 40 H 7.568751 5.763570 5.187666 15.010989 4.704392 41 H 7.498583 5.172758 5.592554 13.845932 4.699423 42 H 6.386907 3.221634 2.148621 13.041225 3.915794 43 H 3.348711 7.281882 8.626983 7.722459 5.747011 44 H 7.239650 2.096558 2.144267 12.325492 4.891235 45 H 4.094919 8.304003 9.957224 5.620078 7.044822 46 H 2.438957 6.065988 8.218851 5.636973 4.839073 47 H 5.828521 9.780622 11.619419 3.483780 8.844222 48 H 4.828578 7.985715 10.188152 3.483552 7.229996 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538434 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400771 5.861076 4.259204 2.213810 19 C 4.436995 4.368966 2.443190 4.850050 5.816301 20 C 4.712490 4.803955 2.431744 4.633045 6.126289 21 C 4.793245 2.523255 3.432157 5.994425 5.376884 22 C 3.901945 4.473701 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497122 24 C 4.919848 5.544366 6.993956 5.289877 3.574060 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148110 6.641925 8.275845 6.581946 4.716048 27 C 5.193732 5.855730 7.017957 5.293067 4.109124 28 C 7.334762 7.787338 9.377852 7.640415 5.960101 29 C 6.552105 7.126248 8.283898 6.557434 5.490832 30 C 7.512358 8.003360 9.385775 7.633688 6.287965 31 C 8.884060 9.332888 10.683612 8.931559 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517173 1.086993 2.720315 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727178 38 H 3.217854 2.427995 2.676877 3.756186 3.736643 39 H 3.718287 3.897203 2.125170 3.560946 4.885729 40 H 5.153929 5.039863 3.415770 5.640809 6.466016 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944663 2.859096 3.758306 6.230456 5.516814 43 H 4.933402 5.329786 7.130541 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334656 6.773568 8.533617 6.910616 4.843366 46 H 4.539868 5.300263 6.186452 4.506427 3.702116 47 H 8.272126 8.666214 10.353244 8.623482 6.853537 48 H 7.012097 7.590849 8.540852 6.864710 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410800 4.182209 6.836691 4.138308 4.804059 22 C 6.631745 7.218621 1.368577 7.985707 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715276 1.466499 9.231355 9.083569 25 C 4.525767 4.135541 7.347485 5.119590 4.766155 26 C 9.090103 9.062555 2.502867 10.451026 10.430056 27 C 8.091982 7.500416 2.474437 9.379325 8.864636 28 C 10.282385 10.051942 3.768524 11.633243 11.429356 29 C 9.407849 8.663121 3.750576 10.676638 10.014335 30 C 10.429532 9.877760 4.258803 11.740452 11.245538 31 C 11.772414 11.092401 5.685472 13.067284 12.448006 32 H 2.762491 3.830865 4.305378 3.980724 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651268 4.234474 5.202709 35 H 4.557751 3.782407 4.045060 5.572972 4.940525 36 H 3.381216 2.936678 5.318399 4.156163 3.786679 37 H 4.560061 4.568750 4.300786 5.513566 5.517196 38 H 3.949286 2.842455 4.895575 4.994728 4.151016 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353329 4.695460 7.065946 4.017553 5.210542 43 H 7.544092 8.250254 2.210294 8.889738 9.512437 44 H 5.393297 4.648492 8.085406 5.858485 5.160686 45 H 9.206249 9.448580 2.733140 10.574166 10.794227 46 H 7.338485 6.552904 2.660272 8.577191 7.901444 47 H 11.206772 11.074436 4.640910 12.568378 12.452182 48 H 9.750485 8.750926 4.615154 10.960846 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761451 8.801050 0.000000 24 C 7.896501 2.531827 9.738162 0.000000 25 C 2.087154 7.657221 5.202268 8.122706 0.000000 26 C 8.912040 3.017855 11.033332 1.399103 9.211203 27 C 8.141762 3.764941 9.692273 1.398723 8.032247 28 C 9.995412 4.397585 12.129769 2.417553 10.092144 29 C 9.312770 4.943827 10.918466 2.418304 9.024381 30 C 10.181281 5.202190 12.082169 2.792497 10.010670 31 C 11.436569 6.605410 13.347093 4.219186 11.124015 32 H 4.767350 4.221305 4.829481 5.677520 5.908321 33 H 3.238305 3.781001 6.088313 4.662173 3.880042 34 H 2.642330 4.406374 5.187465 5.937624 4.126722 35 H 6.316116 4.846487 5.701580 4.826164 6.494175 36 H 5.972463 5.788610 4.296661 6.344205 6.424804 37 H 6.863822 4.692737 5.909574 5.329492 7.510081 38 H 3.744418 5.590452 5.040291 5.599659 3.221454 39 H 4.668048 7.182966 3.362981 7.318977 4.213247 40 H 4.590025 8.502950 2.156413 9.959692 5.817716 41 H 5.635133 9.354001 2.137026 9.740812 5.273949 42 H 1.077114 6.822406 4.895932 8.238580 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441068 44 H 3.128030 8.504431 5.727309 8.732713 1.077061 45 H 9.000423 2.719284 11.276688 2.156618 9.517806 46 H 7.565580 4.027281 8.792249 2.139469 7.354128 47 H 10.826308 5.055451 13.115516 3.397027 10.980759 48 H 9.686656 5.882197 11.069713 3.398080 9.185930 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702895 5.016324 6.812731 6.247528 7.052024 34 H 6.926222 6.456388 8.163924 7.768390 8.540113 35 H 6.178335 4.575633 7.103829 5.757332 6.927435 36 H 7.654055 6.268882 8.694933 7.498402 8.630635 37 H 6.517168 5.458846 7.590535 6.699483 7.673556 38 H 6.893255 5.305111 7.759366 6.383488 7.540667 39 H 8.694854 6.926536 9.576441 7.997218 9.270035 40 H 11.122620 10.213098 12.353222 11.537707 12.547849 41 H 11.112819 9.388833 12.037333 10.458811 11.743699 42 H 9.189153 8.637840 10.351399 9.863929 10.662911 43 H 2.908254 4.307752 4.241243 5.305487 5.281394 44 H 9.824013 8.502816 10.603628 9.387288 10.406481 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370297 3.318743 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246079 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970881 2.478178 4.894820 4.821650 1.768291 38 H 8.713537 4.021779 2.544968 3.482257 3.454437 39 H 10.416546 4.278550 4.487977 4.651809 3.448761 40 H 13.901119 4.516159 6.118424 4.701613 6.455991 41 H 12.881680 5.766110 6.551622 6.204152 5.486879 42 H 11.964176 4.685932 3.630310 2.540546 6.708156 43 H 6.614304 5.154663 4.596283 5.166264 5.904620 44 H 11.432578 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834513 5.858896 6.894061 6.664684 46 H 4.584587 5.546181 4.578751 5.999461 3.685720 47 H 2.667728 8.937564 7.673772 8.976750 8.131350 48 H 2.667348 8.015277 6.767140 8.330948 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609107 2.381026 0.000000 40 H 4.977629 6.181694 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705751 2.493301 4.286134 42 H 6.206946 6.988949 4.556939 5.337557 4.233921 43 H 6.830299 5.665757 6.565540 8.234424 9.341182 44 H 7.102129 8.264604 3.738330 4.569028 6.585341 45 H 7.989607 6.769741 7.381924 9.192477 11.158716 46 H 5.410884 4.803052 4.450067 5.924907 9.460811 47 H 9.690203 8.521553 8.767024 10.624914 13.251730 48 H 7.718298 7.075639 6.509053 7.981480 11.877603 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392880 7.468902 0.000000 44 H 5.468213 4.156292 9.291958 0.000000 45 H 11.550363 9.158266 2.244300 10.207723 0.000000 46 H 8.378538 8.120841 4.776525 7.797334 4.282076 47 H 13.082083 11.137470 4.688807 11.499825 2.448288 48 H 10.402342 10.322829 6.323706 9.440836 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007550766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609389378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3055 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2373 716. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003564 -0.000001975 2 9 0.000000416 -0.000003330 -0.000000826 3 9 0.000000192 0.000000018 -0.000000489 4 8 -0.000000197 0.000001285 0.000000645 5 7 -0.000000417 -0.000001700 0.000003066 6 7 0.000000322 -0.000000026 -0.000001299 7 7 -0.000000863 -0.000000182 0.000003726 8 7 -0.000001224 -0.000002563 0.000004910 9 7 -0.000000324 0.000004836 0.000000326 10 6 0.000000084 -0.000000258 -0.000000046 11 6 0.000000439 -0.000000579 -0.000001800 12 6 -0.000000238 -0.000001899 0.000001259 13 6 0.000000090 -0.000000197 -0.000000123 14 6 0.000000640 0.000001033 -0.000003130 15 6 0.000000526 -0.000000805 -0.000001739 16 6 0.000000082 -0.000001787 -0.000000444 17 6 -0.000000178 0.000001418 0.000000046 18 6 0.000000322 -0.000000735 -0.000001617 19 6 0.000000345 -0.000001701 -0.000000653 20 6 -0.000000152 0.000001499 0.000000045 21 6 -0.000000683 -0.000002614 0.000003739 22 6 0.000000477 -0.000002238 -0.000001650 23 6 0.000000022 -0.000000055 -0.000000489 24 6 0.000000228 0.000000473 -0.000000978 25 6 -0.000000845 -0.000000319 0.000005448 26 6 0.000000133 -0.000000197 -0.000001028 27 6 -0.000000033 0.000002322 -0.000000602 28 6 0.000000118 0.000000907 -0.000000611 29 6 -0.000000255 0.000003426 -0.000000225 30 6 -0.000000085 0.000002766 -0.000000389 31 6 -0.000000403 0.000003857 0.000000168 32 1 0.000000636 -0.000001826 -0.000002405 33 1 -0.000000247 -0.000001622 0.000001641 34 1 0.000000051 -0.000003147 0.000000785 35 1 0.000000402 0.000002181 -0.000002554 36 1 0.000000594 0.000001339 -0.000003176 37 1 0.000000898 0.000000735 -0.000004412 38 1 -0.000000531 0.000001444 0.000001945 39 1 -0.000000269 0.000002611 0.000000470 40 1 0.000000403 -0.000002919 -0.000001028 41 1 -0.000000225 0.000002767 0.000000242 42 1 -0.000000341 -0.000004165 0.000003100 43 1 0.000000638 -0.000003376 -0.000001606 44 1 -0.000001370 0.000000390 0.000006219 45 1 0.000000407 -0.000001593 -0.000001346 46 1 -0.000000010 0.000002859 -0.000000511 47 1 0.000000146 0.000000372 -0.000000703 48 1 -0.000000339 0.000004857 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 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 0.000000228 RMS 0.000000054 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.00D-12 DEPred=-3.64D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.41495433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Quartic linear search produced a step of -0.48040. Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 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D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 -0.00000 0.00000 -0.00000 0.00737 D103 0.00229 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D105 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.760922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564376 2.599740 2 9 0 -3.557549 -0.955317 1.729924 3 9 0 -6.923245 -0.957191 -1.512703 4 8 0 -0.782807 0.323108 -1.210243 5 7 0 -2.190556 1.985935 0.815610 6 7 0 1.565212 -1.041311 0.233661 7 7 0 -1.982730 2.729271 -0.292233 8 7 0 -3.806398 3.454601 0.811094 9 7 0 8.667109 0.760872 -1.745549 10 6 0 -1.503993 -0.181534 -0.113309 11 6 0 -0.863006 -1.542941 0.272736 12 6 0 -1.380973 0.814009 1.059730 13 6 0 -2.968604 -0.394064 -0.487073 14 6 0 -0.774512 -2.470665 -0.935661 15 6 0 0.493458 -1.360920 0.887014 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407213 -0.213255 -1.795953 18 6 0 2.658376 -0.932553 1.061913 19 6 0 -5.260544 -0.969107 0.133823 20 6 0 -4.733950 -0.399368 -2.159468 21 6 0 -3.286360 2.421584 1.449625 22 6 0 2.399050 -1.179721 2.382769 23 6 0 -5.637136 -0.774502 -1.182899 24 6 0 3.955790 -0.572924 0.480532 25 6 0 -2.976787 3.597031 -0.247049 26 6 0 5.120951 -0.528506 1.253782 27 6 0 4.037094 -0.265690 -0.881607 28 6 0 6.333030 -0.185134 0.687676 29 6 0 5.244475 0.078303 -1.459414 30 6 0 6.401150 0.120760 -0.675781 31 6 0 7.651180 0.474064 -1.265733 32 1 0 -1.516318 -1.984651 1.025787 33 1 0 -0.338654 1.115815 1.145266 34 1 0 -1.705262 0.377010 1.998952 35 1 0 -0.101527 -2.047631 -1.677071 36 1 0 -1.756192 -2.607054 -1.386147 37 1 0 -0.393819 -3.444333 -0.632732 38 1 0 -1.026856 1.259216 -1.300682 39 1 0 -2.679469 0.074674 -2.539640 40 1 0 -5.971751 -1.258846 0.891603 41 1 0 -5.066915 -0.258230 -3.176687 42 1 0 -3.653784 1.967923 2.354813 43 1 0 3.073762 -1.158462 3.221037 44 1 0 -3.098803 4.356373 -1.001087 45 1 0 5.085974 -0.768424 2.306858 46 1 0 3.137388 -0.300113 -1.477304 47 1 0 7.227803 -0.154482 1.292090 48 1 0 5.298379 0.314734 -2.512203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941208 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666647 3.075661 4.858876 7 N 5.852258 4.488359 6.283967 2.841158 1.350206 8 N 7.008598 4.511491 5.880364 4.799391 2.183562 9 N 9.328481 12.824449 15.686462 9.475184 11.222709 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251758 9.921528 4.310582 5.664837 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399349 5.780869 4.212633 1.338862 22 C 1.710311 5.996468 10.105909 5.029159 5.791532 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066799 5.110371 6.666154 25 C 6.972015 4.996957 6.157706 4.057076 2.083995 26 C 4.692372 8.702025 12.365268 6.453761 7.744194 27 C 4.963144 8.060663 11.000250 4.866840 6.836226 28 C 6.063410 9.975120 13.459813 7.382110 8.796671 29 C 6.277320 9.418910 12.211818 6.037395 8.005902 30 C 6.748412 10.301506 13.394100 7.206652 8.917429 31 C 8.171194 11.689854 14.646615 8.435520 10.172389 32 H 2.788438 2.392063 6.060896 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910276 2.510473 5.181424 36 H 4.820698 3.960179 5.425542 3.092615 5.111942 37 H 3.909474 4.667605 7.042274 3.831246 5.900320 38 H 5.131433 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938962 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648163 2.990833 5.848362 4.863903 2.123795 43 H 2.442501 6.799924 11.062954 6.058418 6.586832 44 H 7.925240 5.990235 6.566740 4.655621 3.121583 45 H 4.421343 8.664772 12.603413 6.928494 7.922007 46 H 4.892427 7.452367 10.082130 3.978399 6.234618 47 H 6.760321 10.823902 14.448646 8.405929 9.670259 48 H 7.097918 9.901320 12.328216 6.219003 8.363696 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927296 13.014644 0.000000 10 C 3.206185 2.955332 4.401939 10.344257 0.000000 11 C 2.479799 4.452501 5.824844 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432467 1.543457 13 C 4.636149 3.281026 4.147211 11.760419 1.526419 14 C 2.980717 5.377093 6.881298 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074053 4.245547 12.877120 2.557947 17 C 5.434153 3.598442 4.517655 12.113658 2.540579 18 C 1.375804 6.064860 7.816862 6.845028 4.389816 19 C 6.826868 4.960200 4.705574 14.159957 3.846170 20 C 6.768943 4.565541 4.953551 13.457558 3.829731 21 C 6.083417 2.197314 1.321092 12.484091 3.520770 22 C 2.309352 6.452584 7.902827 7.752256 4.739253 23 C 7.345178 5.140466 5.021247 14.397408 4.310279 24 C 2.448509 6.838690 8.751102 5.378753 5.505911 25 C 6.509612 1.320303 1.352112 12.077650 4.057655 26 C 3.734554 7.966527 9.785636 4.820137 6.773419 27 C 2.820570 6.749477 8.844556 4.820504 5.594730 28 C 4.865312 8.865994 10.773621 3.501919 7.877850 29 C 4.202025 7.786040 9.923350 3.501742 6.886314 30 C 5.056064 8.788679 10.840633 2.586256 7.930891 31 C 6.448531 9.942126 12.019688 1.159566 9.250680 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018099 2.715259 4.196050 9.465018 2.150614 34 H 3.977925 3.295398 3.911182 11.034252 2.194112 35 H 2.727929 5.317471 7.084602 9.207680 2.809729 36 H 4.013359 5.452002 6.765713 10.959804 2.750794 37 H 3.219155 6.383884 7.831068 10.050997 3.485419 38 H 3.790178 2.022802 4.123732 9.716955 1.926986 39 H 5.191719 3.547276 4.890940 11.395012 2.708223 40 H 7.568753 5.763578 5.187660 15.010998 4.704393 41 H 7.498586 5.172759 5.592533 13.845943 4.699424 42 H 6.386916 3.221634 2.148621 13.041256 3.915788 43 H 3.348711 7.281871 8.626980 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325524 4.891234 45 H 4.094921 8.303958 9.957185 5.620078 7.044807 46 H 2.438957 6.066067 8.218929 5.636973 4.839107 47 H 5.828523 9.780595 11.619399 3.483780 8.844215 48 H 4.828578 7.985788 10.188230 3.483552 7.230024 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400775 5.861078 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473697 6.137178 4.769697 2.429278 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641914 8.275841 6.581954 4.716049 27 C 5.193733 5.855766 7.017973 5.293051 4.109125 28 C 7.334764 7.787333 9.377851 7.640421 5.960102 29 C 6.552107 7.126283 8.283914 6.557420 5.490833 30 C 7.512360 8.003376 9.385784 7.633685 6.287967 31 C 8.884062 9.332906 10.683621 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466016 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758294 6.230449 5.516815 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011185 45 H 6.334658 6.773539 8.533605 6.910633 4.843367 46 H 4.539869 5.300320 6.186479 4.506399 3.702117 47 H 8.272128 8.666199 10.353238 8.623493 6.853538 48 H 7.012098 7.590898 8.540876 6.864688 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410793 4.182195 6.836698 4.138300 4.804044 22 C 6.631742 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715281 1.466499 9.231358 9.083573 25 C 4.525769 4.135535 7.347488 5.119592 4.766149 26 C 9.090099 9.062552 2.502867 10.451022 10.430054 27 C 8.091997 7.500432 2.474437 9.379337 8.864650 28 C 10.282384 10.051942 3.768524 11.633243 11.429356 29 C 9.407863 8.663138 3.750577 10.676652 10.014350 30 C 10.429539 9.877769 4.258803 11.740459 11.245546 31 C 11.772423 11.092411 5.685473 13.067292 12.448015 32 H 2.762490 3.830868 4.305378 3.980724 4.797096 33 H 4.117815 4.453453 3.631108 5.440121 5.704005 34 H 2.948165 4.200756 4.651272 4.234474 5.202708 35 H 4.557750 3.782410 4.045058 5.572971 4.940528 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842457 4.895573 4.994731 4.151019 39 H 3.343303 1.079622 6.517537 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353318 4.695444 7.065955 4.017538 5.210524 43 H 7.544090 8.250251 2.210294 8.889736 9.512436 44 H 5.393300 4.648487 8.085407 5.858488 5.160681 45 H 9.206238 9.448571 2.733141 10.574156 10.794219 46 H 7.338508 6.552929 2.660273 8.577211 7.901466 47 H 11.206766 11.074431 4.640910 12.568374 12.452179 48 H 9.750506 8.750950 4.615154 10.960865 10.063896 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896515 2.531827 9.738165 0.000000 25 C 2.087154 7.657214 5.202266 8.122717 0.000000 26 C 8.912029 3.017853 11.033329 1.399103 9.211184 27 C 8.141809 3.764943 9.692285 1.398723 8.032298 28 C 9.995409 4.397584 12.129768 2.417553 10.092135 29 C 9.312819 4.943828 10.918479 2.418304 9.024435 30 C 10.181306 5.202190 12.082176 2.792498 10.010693 31 C 11.436598 6.605410 13.347101 4.219186 11.124043 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662184 3.880042 34 H 2.642331 4.406371 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701581 4.826161 6.494174 36 H 5.972455 5.788612 4.296659 6.344203 6.424801 37 H 6.863818 4.692743 5.909573 5.329488 7.510079 38 H 3.744415 5.590443 5.040294 5.599663 3.221452 39 H 4.668034 7.182964 3.362981 7.318982 4.213237 40 H 4.590019 8.502948 2.156413 9.959695 5.817721 41 H 5.635117 9.354000 2.137026 9.740816 5.273941 42 H 1.077114 6.822408 4.895915 8.238595 3.143566 43 H 7.510379 1.076282 9.768409 2.937890 8.441060 44 H 3.128030 8.504423 5.727309 8.732723 1.077061 45 H 9.000387 2.719281 11.276680 2.156618 9.517760 46 H 7.565651 4.027283 8.792268 2.139469 7.354210 47 H 10.826290 5.055448 13.115512 3.397027 10.980732 48 H 9.686725 5.882199 11.069733 3.398080 9.186010 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367460 33 H 5.702881 5.016368 6.812726 6.247569 7.052043 34 H 6.926213 6.456419 8.163920 7.768421 8.540127 35 H 6.178342 4.575616 7.103834 5.757318 6.927432 36 H 7.654062 6.268868 8.694938 7.498389 8.630632 37 H 6.517183 5.458819 7.590544 6.699457 7.673548 38 H 6.893241 5.305144 7.759359 6.383521 7.540680 39 H 8.694851 6.926554 9.576441 7.997237 9.270045 40 H 11.122616 10.213110 12.353221 11.537719 12.547855 41 H 11.112818 9.388846 12.037334 10.458826 11.743708 42 H 9.189146 8.637885 10.351399 9.863975 10.662936 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823993 8.502868 10.603617 9.387344 10.406505 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318743 0.000000 34 H 9.910126 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821651 1.768291 38 H 8.713552 4.021779 2.544965 3.482256 3.454438 39 H 10.416557 4.278553 4.487975 4.651807 3.448767 40 H 13.901126 4.516158 6.118425 4.701614 6.455989 41 H 12.881690 5.766113 6.551620 6.204150 5.486882 42 H 11.964204 4.685928 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596276 5.166260 5.904621 44 H 11.432607 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858860 6.894035 6.664700 46 H 4.584586 5.546179 4.578820 5.999509 3.685688 47 H 2.667729 8.937566 7.673754 8.976736 8.131360 48 H 2.667348 8.015276 6.767197 8.330990 5.952916 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337542 4.233909 43 H 6.830302 5.665763 6.565530 8.234422 9.341180 44 H 7.102126 8.264602 3.738329 4.569019 6.585346 45 H 7.989623 6.769772 7.381894 9.192468 11.158706 46 H 5.410860 4.803004 4.450127 5.924935 9.460829 47 H 9.690213 8.521572 8.767007 10.624910 13.251726 48 H 7.718279 7.075601 6.509104 7.981507 11.877621 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468205 4.156292 9.291948 0.000000 45 H 11.550356 9.158235 2.244293 10.207674 0.000000 46 H 8.378559 8.120907 4.776528 7.797418 4.282076 47 H 13.082080 11.137456 4.688803 11.499795 2.448288 48 H 10.402363 10.322893 6.323708 9.440921 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004805770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606644311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003220 -0.000002029 2 9 0.000000412 -0.000003344 -0.000000791 3 9 0.000000118 0.000000012 -0.000000525 4 8 -0.000000224 0.000001404 0.000000627 5 7 -0.000000470 -0.000001746 0.000002867 6 7 0.000000335 0.000000159 -0.000001421 7 7 -0.000000818 -0.000000119 0.000004046 8 7 -0.000000840 -0.000002000 0.000005101 9 7 -0.000000379 0.000004834 0.000000363 10 6 -0.000000003 -0.000000277 0.000000006 11 6 0.000000446 -0.000000610 -0.000001832 12 6 -0.000000176 -0.000001795 0.000001332 13 6 0.000000051 -0.000000208 -0.000000149 14 6 0.000000592 0.000001004 -0.000003093 15 6 0.000000383 -0.000001104 -0.000001692 16 6 0.000000240 -0.000001721 -0.000000570 17 6 -0.000000129 0.000001394 0.000000153 18 6 0.000000373 -0.000000655 -0.000001232 19 6 0.000000234 -0.000001703 -0.000000699 20 6 -0.000000098 0.000001503 0.000000031 21 6 -0.000000649 -0.000002933 0.000003611 22 6 0.000000529 -0.000002490 -0.000001731 23 6 0.000000097 -0.000000053 -0.000000403 24 6 0.000000122 0.000000485 -0.000000966 25 6 -0.000001209 -0.000000707 0.000005123 26 6 0.000000292 -0.000000212 -0.000001049 27 6 -0.000000032 0.000002365 -0.000000598 28 6 0.000000101 0.000000912 -0.000000747 29 6 -0.000000129 0.000003468 -0.000000210 30 6 -0.000000093 0.000002737 -0.000000238 31 6 -0.000000368 0.000003859 0.000000118 32 1 0.000000634 -0.000001808 -0.000002381 33 1 -0.000000240 -0.000001635 0.000001654 34 1 0.000000033 -0.000003173 0.000000802 35 1 0.000000422 0.000002205 -0.000002595 36 1 0.000000594 0.000001333 -0.000003188 37 1 0.000000912 0.000000718 -0.000004418 38 1 -0.000000507 0.000001416 0.000001900 39 1 -0.000000279 0.000002601 0.000000473 40 1 0.000000414 -0.000002914 -0.000001011 41 1 -0.000000236 0.000002761 0.000000242 42 1 -0.000000408 -0.000004215 0.000003122 43 1 0.000000581 -0.000003412 -0.000001702 44 1 -0.000001367 0.000000417 0.000006238 45 1 0.000000393 -0.000001630 -0.000001336 46 1 -0.000000086 0.000002875 -0.000000552 47 1 0.000000106 0.000000344 -0.000000730 48 1 -0.000000353 0.000004880 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 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 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -5.46D-12 DEPred=-1.76D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.67947477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13794 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 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D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.135514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564382 2.599748 2 9 0 -3.557551 -0.955299 1.729929 3 9 0 -6.923244 -0.957192 -1.512701 4 8 0 -0.782803 0.323093 -1.210248 5 7 0 -2.190548 1.985937 0.815595 6 7 0 1.565209 -1.041312 0.233669 7 7 0 -1.982722 2.729263 -0.292255 8 7 0 -3.806379 3.454615 0.811075 9 7 0 8.667093 0.760904 -1.745550 10 6 0 -1.503991 -0.181540 -0.113310 11 6 0 -0.863008 -1.542946 0.272746 12 6 0 -1.380968 0.814010 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470680 -0.935644 15 6 0 0.493456 -1.360924 0.887023 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407209 -0.213271 -1.795955 18 6 0 2.658374 -0.932557 1.061919 19 6 0 -5.260545 -0.969097 0.133827 20 6 0 -4.733946 -0.399384 -2.159470 21 6 0 -3.286346 2.421598 1.449611 22 6 0 2.399051 -1.179729 2.382775 23 6 0 -5.637135 -0.774505 -1.182897 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976775 3.597029 -0.247075 26 6 0 5.120959 -0.528563 1.253771 27 6 0 4.037075 -0.265626 -0.881589 28 6 0 6.333035 -0.185183 0.687664 29 6 0 5.244452 0.078375 -1.459397 30 6 0 6.401139 0.120776 -0.675780 31 6 0 7.651166 0.474089 -1.265733 32 1 0 -1.516322 -1.984649 1.025799 33 1 0 -0.338649 1.115814 1.145256 34 1 0 -1.705259 0.377019 1.998947 35 1 0 -0.101530 -2.047652 -1.677057 36 1 0 -1.756196 -2.607070 -1.386129 37 1 0 -0.393825 -3.444346 -0.632708 38 1 0 -1.026852 1.259200 -1.300694 39 1 0 -2.679464 0.074648 -2.539645 40 1 0 -5.971753 -1.258826 0.891609 41 1 0 -5.066910 -0.258255 -3.176690 42 1 0 -3.653769 1.967946 2.354804 43 1 0 3.073764 -1.158468 3.221043 44 1 0 -3.098789 4.356366 -1.001117 45 1 0 5.085994 -0.768536 2.306835 46 1 0 3.137358 -0.300007 -1.477274 47 1 0 7.227818 -0.154576 1.292065 48 1 0 5.298345 0.314857 -2.512176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075656 4.858867 7 N 5.852268 4.488353 6.283964 2.841157 1.350206 8 N 7.008607 4.511490 5.880376 4.799394 2.183562 9 N 9.328481 12.824438 15.686449 9.475166 11.222679 10 C 3.786651 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543384 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290741 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310580 5.664832 19 C 6.520936 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101264 2.349997 4.127290 4.583627 21 C 5.785900 3.399348 5.780878 4.212635 1.338861 22 C 1.710311 5.996472 10.105911 5.029163 5.791538 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066795 5.110364 6.666142 25 C 6.972024 4.996953 6.157708 4.057077 2.083995 26 C 4.692373 8.702032 12.365271 6.453768 7.744214 27 C 4.963142 8.060646 11.000234 4.866809 6.836172 28 C 6.063411 9.975124 13.459813 7.382112 8.796681 29 C 6.277318 9.418893 12.211801 6.037365 8.005848 30 C 6.748412 10.301499 13.394090 7.206637 8.917405 31 C 8.171194 11.689845 14.646604 8.435504 10.172362 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236829 3.872038 7.397229 2.524694 2.072516 34 H 3.184698 2.297483 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910275 2.510473 5.181424 36 H 4.820695 3.960182 5.425542 3.092617 5.111943 37 H 3.909466 4.667609 7.042275 3.831247 5.900320 38 H 5.131442 4.526933 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938966 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648170 2.990834 5.848376 4.863906 2.123795 43 H 2.442501 6.799929 11.062957 6.058421 6.586839 44 H 7.925250 5.990231 6.566740 4.655622 3.121582 45 H 4.421345 8.664789 12.603422 6.928514 7.922056 46 H 4.892423 7.452340 10.082107 3.978345 6.234531 47 H 6.760323 10.823912 14.448650 8.405938 9.670287 48 H 7.097916 9.901295 12.328191 6.218959 8.363617 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927263 13.014604 0.000000 10 C 3.206180 2.955331 4.401943 10.344242 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578344 2.420361 3.594056 10.432445 1.543457 13 C 4.636145 3.281024 4.147219 11.760405 1.526419 14 C 2.980721 5.377092 6.881303 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074048 4.245551 12.877108 2.557947 17 C 5.434148 3.598442 4.517668 12.113642 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826866 4.960196 4.705581 14.159945 3.846170 20 C 6.768939 4.565540 4.953566 13.457542 3.829731 21 C 6.083408 2.197314 1.321092 12.484056 3.520773 22 C 2.309352 6.452591 7.902831 7.752256 4.739256 23 C 7.345175 5.140463 5.021259 14.397395 4.310279 24 C 2.448508 6.838678 8.751087 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077611 4.057656 26 C 3.734552 7.966550 9.785656 4.820137 6.773425 27 C 2.820569 6.749417 8.844494 4.820504 5.594705 28 C 4.865310 8.866006 10.773629 3.501919 7.877852 29 C 4.202024 7.785979 9.923285 3.501742 6.886290 30 C 5.056063 8.788653 10.840602 2.586256 7.930879 31 C 6.448529 9.942096 12.019651 1.159566 9.250666 32 H 3.318612 4.916886 5.905596 10.905062 2.132820 33 H 3.018088 2.715260 4.196049 9.464993 2.150613 34 H 3.977918 3.295398 3.911182 11.034233 2.194112 35 H 2.727932 5.317470 7.084606 9.207683 2.809729 36 H 4.013361 5.452002 6.765721 10.959807 2.750795 37 H 3.219160 6.383883 7.831073 10.051009 3.485419 38 H 3.790172 2.022801 4.123735 9.716932 1.926986 39 H 5.191713 3.547279 4.890954 11.394994 2.708223 40 H 7.568751 5.763572 5.187664 15.010987 4.704393 41 H 7.498582 5.172760 5.592550 13.845927 4.699424 42 H 6.386907 3.221634 2.148621 13.041223 3.915792 43 H 3.348711 7.281879 8.626984 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325482 4.891235 45 H 4.094918 8.304012 9.957238 5.620078 7.044825 46 H 2.438957 6.065968 8.218833 5.636973 4.839065 47 H 5.828520 9.780627 11.619429 3.483780 8.844224 48 H 4.828578 7.985696 10.188134 3.483552 7.229989 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538434 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400771 5.861076 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901945 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544365 6.993955 5.289877 3.574059 25 C 5.581896 3.464031 3.998316 6.491622 6.157108 26 C 6.148109 6.641929 8.275846 6.581943 4.716048 27 C 5.193732 5.855723 7.017952 5.293070 4.109124 28 C 7.334761 7.787340 9.377852 7.640413 5.960100 29 C 6.552105 7.126242 8.283893 6.557436 5.490832 30 C 7.512357 8.003358 9.385773 7.633688 6.287965 31 C 8.884060 9.332885 10.683608 8.931558 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944662 2.859096 3.758302 6.230454 5.516814 43 H 4.933402 5.329786 7.130541 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011185 45 H 6.334655 6.773577 8.533620 6.910611 4.843366 46 H 4.539868 5.300251 6.186445 4.506433 3.702116 47 H 8.272125 8.666219 10.353245 8.623478 6.853537 48 H 7.012096 7.590839 8.540845 6.864714 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410797 4.182206 6.836692 4.138305 4.804056 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715274 1.466499 9.231355 9.083567 25 C 4.525767 4.135540 7.347483 5.119590 4.766154 26 C 9.090104 9.062554 2.502867 10.451027 10.430056 27 C 8.091979 7.500411 2.474437 9.379321 8.864631 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407845 8.663115 3.750576 10.676634 10.014329 30 C 10.429530 9.877757 4.258802 11.740450 11.245534 31 C 11.772412 11.092397 5.685472 13.067281 12.448001 32 H 2.762491 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651269 4.234473 5.202709 35 H 4.557751 3.782407 4.045059 5.572972 4.940525 36 H 3.381215 2.936678 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300787 5.513565 5.517196 38 H 3.949286 2.842456 4.895573 4.994729 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353326 4.695456 7.065948 4.017548 5.210538 43 H 7.544093 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648492 8.085404 5.858485 5.160685 45 H 9.206252 9.448582 2.733140 10.574169 10.794229 46 H 7.338479 6.552896 2.660272 8.577185 7.901437 47 H 11.206774 11.074436 4.640910 12.568380 12.452182 48 H 9.750480 8.750918 4.615154 10.960840 10.063867 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761448 8.801051 0.000000 24 C 7.896501 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202267 8.122704 0.000000 26 C 8.912047 3.017855 11.033332 1.399103 9.211207 27 C 8.141754 3.764941 9.692268 1.398723 8.032235 28 C 9.995417 4.397586 12.129768 2.417553 10.092147 29 C 9.312762 4.943827 10.918461 2.418304 9.024368 30 C 10.181278 5.202190 12.082166 2.792497 10.010664 31 C 11.436566 6.605410 13.347089 4.219186 11.124008 32 H 4.767349 4.221305 4.829481 5.677520 5.908321 33 H 3.238306 3.781000 6.088313 4.662172 3.880042 34 H 2.642330 4.406375 5.187465 5.937625 4.126722 35 H 6.316115 4.846486 5.701580 4.826163 6.494175 36 H 5.972461 5.788611 4.296660 6.344204 6.424804 37 H 6.863821 4.692737 5.909574 5.329493 7.510081 38 H 3.744417 5.590449 5.040291 5.599655 3.221453 39 H 4.668045 7.182965 3.362981 7.318974 4.213246 40 H 4.590022 8.502952 2.156413 9.959692 5.817717 41 H 5.635130 9.354001 2.137026 9.740809 5.273948 42 H 1.077115 6.822409 4.895928 8.238582 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441067 44 H 3.128030 8.504429 5.727310 8.732710 1.077061 45 H 9.000436 2.719285 11.276691 2.156617 9.517817 46 H 7.565564 4.027280 8.792243 2.139469 7.354108 47 H 10.826317 5.055451 13.115516 3.397027 10.980766 48 H 9.686642 5.882197 11.069707 3.398080 9.185910 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016316 6.812734 6.247520 7.052022 34 H 6.926227 6.456383 8.163927 7.768386 8.540112 35 H 6.178331 4.575635 7.103825 5.757334 6.927434 36 H 7.654052 6.268884 8.694930 7.498403 8.630635 37 H 6.517165 5.458853 7.590532 6.699489 7.673558 38 H 6.893255 5.305101 7.759366 6.383478 7.540662 39 H 8.694853 6.926530 9.576439 7.997211 9.270031 40 H 11.122621 10.213095 12.353223 11.537703 12.547847 41 H 11.112818 9.388827 12.037331 10.458805 11.743695 42 H 9.189161 8.637833 10.351405 9.863922 10.662911 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824017 8.502802 10.603630 9.387273 10.406474 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370294 3.318742 0.000000 34 H 9.910108 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512885 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713531 4.021779 2.544967 3.482257 3.454438 39 H 10.416541 4.278551 4.487977 4.651809 3.448762 40 H 13.901117 4.516159 6.118425 4.701613 6.455990 41 H 12.881675 5.766111 6.551622 6.204152 5.486879 42 H 11.964174 4.685931 3.630312 2.540546 6.708155 43 H 6.614304 5.154663 4.596282 5.166265 5.904619 44 H 11.432569 6.842592 4.767230 5.174700 7.102951 45 H 4.570281 6.834512 5.858906 6.894070 6.664679 46 H 4.584586 5.546182 4.578737 5.999452 3.685726 47 H 2.667728 8.937564 7.673778 8.976756 8.131345 48 H 2.667347 8.015278 6.767129 8.330940 5.952943 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061802 4.609108 2.381026 0.000000 40 H 4.977628 6.181693 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233917 43 H 6.830300 5.665758 6.565537 8.234423 9.341184 44 H 7.102129 8.264604 3.738330 4.569027 6.585342 45 H 7.989603 6.769733 7.381928 9.192478 11.158719 46 H 5.410889 4.803063 4.450051 5.924898 9.460806 47 H 9.690199 8.521548 8.767026 10.624913 13.251733 48 H 7.718302 7.075648 6.509039 7.981472 11.877598 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468905 0.000000 44 H 5.468212 4.156292 9.291956 0.000000 45 H 11.550363 9.158280 2.244302 10.207734 0.000000 46 H 8.378531 8.120828 4.776524 7.797312 4.282076 47 H 13.082082 11.137480 4.688808 11.499831 2.448288 48 H 10.402334 10.322817 6.323705 9.440813 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009087936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610926510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003484 -0.000001948 2 9 0.000000396 -0.000003323 -0.000000896 3 9 0.000000161 0.000000014 -0.000000507 4 8 -0.000000213 0.000001300 0.000000648 5 7 -0.000000569 -0.000001730 0.000003214 6 7 0.000000201 -0.000000010 -0.000001196 7 7 -0.000000765 -0.000000205 0.000003679 8 7 -0.000001072 -0.000002590 0.000005008 9 7 -0.000000268 0.000004851 0.000000303 10 6 0.000000088 -0.000000303 -0.000000029 11 6 0.000000441 -0.000000613 -0.000001769 12 6 -0.000000183 -0.000001891 0.000001284 13 6 0.000000050 -0.000000209 -0.000000066 14 6 0.000000632 0.000001024 -0.000003105 15 6 0.000000668 -0.000000807 -0.000001891 16 6 0.000000120 -0.000001790 -0.000000439 17 6 -0.000000145 0.000001423 0.000000076 18 6 0.000000197 -0.000000689 -0.000001783 19 6 0.000000380 -0.000001692 -0.000000657 20 6 -0.000000159 0.000001503 0.000000018 21 6 -0.000000675 -0.000002651 0.000003696 22 6 0.000000538 -0.000002340 -0.000001526 23 6 0.000000026 -0.000000062 -0.000000433 24 6 0.000000246 0.000000500 -0.000001019 25 6 -0.000001008 -0.000000274 0.000005392 26 6 0.000000202 -0.000000184 -0.000000991 27 6 0.000000037 0.000002333 -0.000000644 28 6 0.000000137 0.000000969 -0.000000807 29 6 -0.000000093 0.000003413 -0.000000102 30 6 0.000000021 0.000002804 -0.000000492 31 6 -0.000000755 0.000003757 0.000000330 32 1 0.000000635 -0.000001808 -0.000002406 33 1 -0.000000255 -0.000001610 0.000001642 34 1 0.000000042 -0.000003145 0.000000777 35 1 0.000000405 0.000002187 -0.000002569 36 1 0.000000599 0.000001337 -0.000003180 37 1 0.000000896 0.000000742 -0.000004425 38 1 -0.000000523 0.000001455 0.000001923 39 1 -0.000000262 0.000002615 0.000000465 40 1 0.000000409 -0.000002921 -0.000001029 41 1 -0.000000231 0.000002771 0.000000234 42 1 -0.000000321 -0.000004155 0.000003020 43 1 0.000000660 -0.000003387 -0.000001578 44 1 -0.000001360 0.000000416 0.000006193 45 1 0.000000398 -0.000001578 -0.000001324 46 1 -0.000000030 0.000002832 -0.000000515 47 1 0.000000119 0.000000387 -0.000000683 48 1 -0.000000357 0.000004817 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000400 RMS 0.000000073 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.09D-11 DEPred=-1.14D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.09410694D-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: 0.29938 0.70062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.284981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564377 2.599742 2 9 0 -3.557550 -0.955312 1.729925 3 9 0 -6.923244 -0.957191 -1.512703 4 8 0 -0.782806 0.323104 -1.210244 5 7 0 -2.190553 1.985936 0.815606 6 7 0 1.565211 -1.041312 0.233663 7 7 0 -1.982727 2.729269 -0.292239 8 7 0 -3.806392 3.454605 0.811089 9 7 0 8.667104 0.760881 -1.745550 10 6 0 -1.503992 -0.181536 -0.113309 11 6 0 -0.863007 -1.542943 0.272739 12 6 0 -1.380972 0.814009 1.059728 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774513 -2.470670 -0.935656 15 6 0 0.493458 -1.360922 0.887017 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407211 -0.213259 -1.795954 18 6 0 2.658375 -0.932554 1.061915 19 6 0 -5.260544 -0.969104 0.133824 20 6 0 -4.733948 -0.399372 -2.159469 21 6 0 -3.286356 2.421588 1.449621 22 6 0 2.399050 -1.179722 2.382771 23 6 0 -5.637135 -0.774502 -1.182899 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976784 3.597030 -0.247056 26 6 0 5.120953 -0.528523 1.253778 27 6 0 4.037088 -0.265671 -0.881602 28 6 0 6.333032 -0.185148 0.687672 29 6 0 5.244468 0.078324 -1.459409 30 6 0 6.401146 0.120764 -0.675781 31 6 0 7.651175 0.474071 -1.265734 32 1 0 -1.516319 -1.984651 1.025791 33 1 0 -0.338653 1.115814 1.145264 34 1 0 -1.705262 0.377012 1.998951 35 1 0 -0.101528 -2.047638 -1.677066 36 1 0 -1.756193 -2.607059 -1.386141 37 1 0 -0.393821 -3.444338 -0.632725 38 1 0 -1.026854 1.259211 -1.300685 39 1 0 -2.679467 0.074667 -2.539642 40 1 0 -5.971752 -1.258840 0.891604 41 1 0 -5.066913 -0.258236 -3.176689 42 1 0 -3.653780 1.967929 2.354811 43 1 0 3.073762 -1.158461 3.221039 44 1 0 -3.098799 4.356371 -1.001095 45 1 0 5.085980 -0.768456 2.306851 46 1 0 3.137379 -0.300083 -1.477295 47 1 0 7.227807 -0.154509 1.292082 48 1 0 5.298369 0.314769 -2.512196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941210 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075659 4.858874 7 N 5.852259 4.488357 6.283966 2.841158 1.350206 8 N 7.008600 4.511491 5.880367 4.799392 2.183562 9 N 9.328481 12.824446 15.686457 9.475177 11.222700 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809208 12 C 3.543377 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251758 9.921527 4.310581 5.664835 19 C 6.520933 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583626 21 C 5.785893 3.399349 5.780871 4.212634 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066798 5.110369 6.666150 25 C 6.972016 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702027 12.365269 6.453762 7.744199 27 C 4.963143 8.060658 11.000245 4.866830 6.836210 28 C 6.063410 9.975121 13.459813 7.382110 8.796674 29 C 6.277319 9.418905 12.211812 6.037386 8.005887 30 C 6.748412 10.301504 13.394096 7.206647 8.917422 31 C 8.171194 11.689851 14.646611 8.435514 10.172381 32 H 2.788438 2.392063 6.060897 3.296001 4.032906 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974420 6.910275 2.510474 5.181424 36 H 4.820698 3.960180 5.425542 3.092616 5.111943 37 H 3.909473 4.667605 7.042275 3.831247 5.900320 38 H 5.131435 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648164 2.990834 5.848366 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058418 6.586832 44 H 7.925242 5.990234 6.566739 4.655622 3.121582 45 H 4.421343 8.664777 12.603415 6.928499 7.922021 46 H 4.892426 7.452359 10.082122 3.978382 6.234593 47 H 6.760321 10.823905 14.448647 8.405931 9.670267 48 H 7.097917 9.901313 12.328208 6.218990 8.363673 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927285 13.014632 0.000000 10 C 3.206183 2.955332 4.401940 10.344252 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432461 1.543457 13 C 4.636147 3.281026 4.147213 11.760414 1.526419 14 C 2.980718 5.377093 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245548 12.877116 2.557947 17 C 5.434151 3.598442 4.517659 12.113652 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826867 4.960199 4.705576 14.159953 3.846170 20 C 6.768942 4.565540 4.953555 13.457552 3.829731 21 C 6.083414 2.197314 1.321092 12.484080 3.520771 22 C 2.309352 6.452585 7.902827 7.752256 4.739254 23 C 7.345177 5.140465 5.021250 14.397404 4.310279 24 C 2.448508 6.838686 8.751097 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077638 4.057655 26 C 3.734553 7.966533 9.785641 4.820137 6.773420 27 C 2.820570 6.749459 8.844538 4.820504 5.594723 28 C 4.865311 8.865997 10.773623 3.501919 7.877850 29 C 4.202025 7.786022 9.923331 3.501742 6.886307 30 C 5.056064 8.788671 10.840624 2.586256 7.930887 31 C 6.448530 9.942117 12.019677 1.159566 9.250675 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018096 2.715259 4.196050 9.465011 2.150614 34 H 3.977924 3.295398 3.911182 11.034247 2.194112 35 H 2.727929 5.317471 7.084604 9.207680 2.809729 36 H 4.013359 5.452002 6.765715 10.959804 2.750794 37 H 3.219156 6.383884 7.831069 10.051000 3.485419 38 H 3.790176 2.022802 4.123733 9.716947 1.926986 39 H 5.191717 3.547277 4.890944 11.395005 2.708223 40 H 7.568752 5.763576 5.187661 15.010994 4.704393 41 H 7.498585 5.172759 5.592537 13.845937 4.699424 42 H 6.386914 3.221634 2.148621 13.041246 3.915790 43 H 3.348711 7.281872 8.626979 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325511 4.891234 45 H 4.094920 8.303973 9.957200 5.620078 7.044812 46 H 2.438957 6.066038 8.218902 5.636973 4.839095 47 H 5.828522 9.780603 11.619407 3.483780 8.844217 48 H 4.828578 7.985761 10.188202 3.483552 7.230013 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901945 4.473697 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544372 6.993959 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148111 6.641918 8.275842 6.581951 4.716049 27 C 5.193733 5.855754 7.017967 5.293057 4.109125 28 C 7.334763 7.787335 9.377851 7.640419 5.960101 29 C 6.552106 7.126271 8.283908 6.557425 5.490833 30 C 7.512359 8.003371 9.385780 7.633686 6.287966 31 C 8.884061 9.332900 10.683617 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560949 4.885730 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334657 6.773549 8.533609 6.910626 4.843367 46 H 4.539869 5.300301 6.186469 4.506409 3.702117 47 H 8.272127 8.666204 10.353240 8.623488 6.853538 48 H 7.012098 7.590881 8.540866 6.864696 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182198 6.836696 4.138301 4.804047 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083571 25 C 4.525768 4.135536 7.347486 5.119591 4.766149 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091991 7.500426 2.474437 9.379333 8.864643 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407858 8.663131 3.750576 10.676646 10.014343 30 C 10.429537 9.877765 4.258803 11.740456 11.245542 31 C 11.772419 11.092406 5.685472 13.067288 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651271 4.234473 5.202708 35 H 4.557750 3.782410 4.045058 5.572971 4.940527 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560058 4.568752 4.300786 5.513563 5.517198 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391506 1.079593 42 H 3.353321 4.695448 7.065953 4.017542 5.210528 43 H 7.544091 8.250252 2.210294 8.889737 9.512436 44 H 5.393299 4.648487 8.085406 5.858487 5.160681 45 H 9.206242 9.448574 2.733141 10.574160 10.794222 46 H 7.338499 6.552919 2.660272 8.577203 7.901457 47 H 11.206768 11.074432 4.640910 12.568375 12.452179 48 H 9.750498 8.750940 4.615154 10.960858 10.063886 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896511 2.531827 9.738163 0.000000 25 C 2.087154 7.657214 5.202266 8.122713 0.000000 26 C 8.912034 3.017854 11.033330 1.399103 9.211190 27 C 8.141793 3.764942 9.692280 1.398723 8.032279 28 C 9.995411 4.397584 12.129768 2.417553 10.092138 29 C 9.312803 4.943827 10.918473 2.418304 9.024415 30 C 10.181298 5.202190 12.082173 2.792497 10.010684 31 C 11.436589 6.605410 13.347097 4.219186 11.124032 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662181 3.880042 34 H 2.642331 4.406372 5.187464 5.937631 4.126722 35 H 6.316113 4.846488 5.701581 4.826161 6.494174 36 H 5.972456 5.788612 4.296659 6.344203 6.424801 37 H 6.863819 4.692742 5.909573 5.329490 7.510080 38 H 3.744416 5.590444 5.040293 5.599660 3.221452 39 H 4.668037 7.182964 3.362981 7.318979 4.213239 40 H 4.590020 8.502950 2.156412 9.959694 5.817719 41 H 5.635121 9.354000 2.137026 9.740813 5.273942 42 H 1.077115 6.822407 4.895919 8.238591 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441060 44 H 3.128030 8.504423 5.727309 8.732719 1.077061 45 H 9.000401 2.719282 11.276683 2.156618 9.517776 46 H 7.565626 4.027282 8.792261 2.139469 7.354180 47 H 10.826298 5.055449 13.115513 3.397027 10.980741 48 H 9.686701 5.882198 11.069724 3.398080 9.185981 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702886 5.016353 6.812728 6.247555 7.052037 34 H 6.926217 6.456409 8.163923 7.768411 8.540123 35 H 6.178339 4.575622 7.103831 5.757322 6.927432 36 H 7.654059 6.268873 8.694936 7.498393 8.630632 37 H 6.517178 5.458829 7.590541 6.699467 7.673551 38 H 6.893244 5.305131 7.759360 6.383508 7.540674 39 H 8.694851 6.926546 9.576439 7.997228 9.270040 40 H 11.122618 10.213105 12.353222 11.537714 12.547853 41 H 11.112817 9.388840 12.037332 10.458819 11.743703 42 H 9.189151 8.637870 10.351401 9.863960 10.662929 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.823999 8.502849 10.603620 9.387323 10.406496 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370310 3.318743 0.000000 34 H 9.910121 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713545 4.021779 2.544966 3.482256 3.454438 39 H 10.416551 4.278553 4.487976 4.651807 3.448766 40 H 13.901123 4.516159 6.118425 4.701613 6.455989 41 H 12.881684 5.766113 6.551621 6.204151 5.486882 42 H 11.964195 4.685929 3.630313 2.540547 6.708152 43 H 6.614303 5.154663 4.596275 5.166261 5.904621 44 H 11.432595 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858873 6.894045 6.664693 46 H 4.584586 5.546180 4.578797 5.999493 3.685699 47 H 2.667728 8.937565 7.673760 8.976742 8.131355 48 H 2.667347 8.015276 6.767178 8.330976 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337546 4.233912 43 H 6.830301 5.665763 6.565531 8.234422 9.341181 44 H 7.102127 8.264602 3.738329 4.569021 6.585344 45 H 7.989617 6.769761 7.381903 9.192470 11.158710 46 H 5.410868 4.803021 4.450105 5.924924 9.460822 47 H 9.690209 8.521565 8.767011 10.624910 13.251728 48 H 7.718285 7.075615 6.509085 7.981496 11.877614 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468206 4.156292 9.291948 0.000000 45 H 11.550357 9.158248 2.244296 10.207691 0.000000 46 H 8.378550 8.120884 4.776527 7.797387 4.282076 47 H 13.082080 11.137463 4.688804 11.499804 2.448288 48 H 10.402353 10.322871 6.323707 9.440890 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006505404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608343946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003230 -0.000002076 2 9 0.000000408 -0.000003342 -0.000000792 3 9 0.000000103 0.000000010 -0.000000526 4 8 -0.000000243 0.000001391 0.000000632 5 7 -0.000000435 -0.000001706 0.000002857 6 7 0.000000333 0.000000158 -0.000001534 7 7 -0.000000927 -0.000000221 0.000004014 8 7 -0.000001017 -0.000002111 0.000005013 9 7 -0.000000394 0.000004825 0.000000369 10 6 -0.000000008 -0.000000270 0.000000031 11 6 0.000000443 -0.000000614 -0.000001885 12 6 -0.000000198 -0.000001787 0.000001348 13 6 0.000000053 -0.000000215 -0.000000168 14 6 0.000000592 0.000001010 -0.000003093 15 6 0.000000284 -0.000001089 -0.000001602 16 6 0.000000259 -0.000001719 -0.000000583 17 6 -0.000000129 0.000001396 0.000000172 18 6 0.000000423 -0.000000672 -0.000001114 19 6 0.000000233 -0.000001707 -0.000000685 20 6 -0.000000088 0.000001503 0.000000035 21 6 -0.000000562 -0.000002931 0.000003690 22 6 0.000000489 -0.000002491 -0.000001685 23 6 0.000000107 -0.000000049 -0.000000420 24 6 0.000000158 0.000000482 -0.000000954 25 6 -0.000001004 -0.000000571 0.000005198 26 6 0.000000296 -0.000000198 -0.000001026 27 6 -0.000000044 0.000002347 -0.000000621 28 6 0.000000073 0.000000899 -0.000000714 29 6 -0.000000131 0.000003478 -0.000000243 30 6 -0.000000080 0.000002742 -0.000000240 31 6 -0.000000320 0.000003877 0.000000091 32 1 0.000000639 -0.000001812 -0.000002373 33 1 -0.000000252 -0.000001632 0.000001649 34 1 0.000000044 -0.000003163 0.000000791 35 1 0.000000418 0.000002203 -0.000002595 36 1 0.000000605 0.000001336 -0.000003182 37 1 0.000000912 0.000000717 -0.000004419 38 1 -0.000000500 0.000001423 0.000001900 39 1 -0.000000287 0.000002596 0.000000477 40 1 0.000000411 -0.000002917 -0.000001007 41 1 -0.000000237 0.000002760 0.000000243 42 1 -0.000000405 -0.000004210 0.000003120 43 1 0.000000560 -0.000003410 -0.000001733 44 1 -0.000001385 0.000000439 0.000006210 45 1 0.000000395 -0.000001630 -0.000001356 46 1 -0.000000099 0.000002881 -0.000000562 47 1 0.000000112 0.000000340 -0.000000727 48 1 -0.000000357 0.000004884 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 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 0.000000122 RMS 0.000000029 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.05D-11 DEPred=-3.28D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.52739018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70627 0.29373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 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-0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.835541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564377 2.599745 2 9 0 -3.557550 -0.955310 1.729926 3 9 0 -6.923244 -0.957192 -1.512703 4 8 0 -0.782805 0.323101 -1.210244 5 7 0 -2.190553 1.985937 0.815604 6 7 0 1.565211 -1.041312 0.233665 7 7 0 -1.982726 2.729268 -0.292242 8 7 0 -3.806392 3.454605 0.811083 9 7 0 8.667101 0.760886 -1.745551 10 6 0 -1.503992 -0.181537 -0.113309 11 6 0 -0.863007 -1.542943 0.272742 12 6 0 -1.380972 0.814009 1.059728 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470672 -0.935652 15 6 0 0.493457 -1.360922 0.887019 16 6 0 -3.929609 -0.773158 0.442977 17 6 0 -3.407210 -0.213262 -1.795954 18 6 0 2.658375 -0.932554 1.061916 19 6 0 -5.260544 -0.969103 0.133824 20 6 0 -4.733947 -0.399375 -2.159469 21 6 0 -3.286355 2.421590 1.449617 22 6 0 2.399050 -1.179722 2.382772 23 6 0 -5.637135 -0.774503 -1.182899 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976782 3.597030 -0.247061 26 6 0 5.120955 -0.528535 1.253776 27 6 0 4.037085 -0.265659 -0.881599 28 6 0 6.333033 -0.185159 0.687669 29 6 0 5.244464 0.078338 -1.459406 30 6 0 6.401145 0.120766 -0.675781 31 6 0 7.651173 0.474075 -1.265734 32 1 0 -1.516319 -1.984650 1.025794 33 1 0 -0.338652 1.115814 1.145263 34 1 0 -1.705262 0.377015 1.998951 35 1 0 -0.101528 -2.047641 -1.677063 36 1 0 -1.756193 -2.607061 -1.386137 37 1 0 -0.393822 -3.444339 -0.632720 38 1 0 -1.026853 1.259209 -1.300686 39 1 0 -2.679466 0.074663 -2.539642 40 1 0 -5.971752 -1.258838 0.891605 41 1 0 -5.066911 -0.258241 -3.176689 42 1 0 -3.653780 1.967932 2.354807 43 1 0 3.073763 -1.158461 3.221041 44 1 0 -3.098797 4.356370 -1.001101 45 1 0 5.085985 -0.768480 2.306846 46 1 0 3.137373 -0.300061 -1.477289 47 1 0 7.227811 -0.154530 1.292076 48 1 0 5.298362 0.314794 -2.512191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941212 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858873 7 N 5.852261 4.488357 6.283966 2.841158 1.350206 8 N 7.008603 4.511490 5.880366 4.799392 2.183562 9 N 9.328481 12.824444 15.686455 9.475174 11.222696 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543379 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785895 3.399348 5.780871 4.212633 1.338862 22 C 1.710311 5.996471 10.105910 5.029160 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066797 5.110367 6.666149 25 C 6.972019 4.996956 6.157706 4.057076 2.083995 26 C 4.692372 8.702029 12.365270 6.453764 7.744205 27 C 4.963143 8.060655 11.000241 4.866824 6.836201 28 C 6.063410 9.975123 13.459813 7.382111 8.796678 29 C 6.277319 9.418902 12.211808 6.037380 8.005877 30 C 6.748412 10.301503 13.394094 7.206644 8.917418 31 C 8.171193 11.689850 14.646608 8.435511 10.172377 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236823 3.872040 7.397228 2.524694 2.072516 34 H 3.184693 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974420 6.910275 2.510473 5.181424 36 H 4.820697 3.960180 5.425541 3.092616 5.111943 37 H 3.909471 4.667606 7.042274 3.831247 5.900320 38 H 5.131436 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648167 2.990833 5.848366 4.863904 2.123796 43 H 2.442501 6.799927 11.062956 6.058418 6.586834 44 H 7.925244 5.990234 6.566739 4.655622 3.121582 45 H 4.421344 8.664781 12.603418 6.928503 7.922033 46 H 4.892425 7.452354 10.082117 3.978372 6.234576 47 H 6.760321 10.823908 14.448648 8.405933 9.670274 48 H 7.097917 9.901308 12.328202 6.218981 8.363658 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927280 13.014627 0.000000 10 C 3.206183 2.955332 4.401940 10.344249 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578350 2.420361 3.594055 10.432458 1.543457 13 C 4.636147 3.281026 4.147213 11.760412 1.526419 14 C 2.980718 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245547 12.877114 2.557947 17 C 5.434151 3.598442 4.517658 12.113649 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705575 14.159951 3.846170 20 C 6.768941 4.565541 4.953555 13.457549 3.829731 21 C 6.083414 2.197314 1.321092 12.484076 3.520771 22 C 2.309352 6.452586 7.902829 7.752256 4.739254 23 C 7.345177 5.140465 5.021249 14.397401 4.310279 24 C 2.448508 6.838684 8.751097 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077632 4.057655 26 C 3.734553 7.966539 9.785648 4.820137 6.773422 27 C 2.820570 6.749448 8.844527 4.820504 5.594718 28 C 4.865311 8.866000 10.773628 3.501919 7.877851 29 C 4.202024 7.786011 9.923320 3.501742 6.886302 30 C 5.056063 8.788667 10.840620 2.586256 7.930885 31 C 6.448529 9.942112 12.019672 1.159566 9.250673 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018096 2.715259 4.196050 9.465008 2.150614 34 H 3.977923 3.295398 3.911182 11.034245 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452002 6.765714 10.959804 2.750794 37 H 3.219157 6.383884 7.831069 10.051001 3.485419 38 H 3.790175 2.022802 4.123733 9.716943 1.926986 39 H 5.191716 3.547277 4.890943 11.395001 2.708223 40 H 7.568752 5.763576 5.187660 15.010992 4.704393 41 H 7.498584 5.172760 5.592536 13.845933 4.699424 42 H 6.386913 3.221634 2.148621 13.041243 3.915789 43 H 3.348711 7.281873 8.626981 7.722458 5.747008 44 H 7.239653 2.096558 2.144267 12.325504 4.891234 45 H 4.094919 8.303985 9.957214 5.620078 7.044816 46 H 2.438957 6.066019 8.218883 5.636973 4.839086 47 H 5.828521 9.780611 11.619417 3.483780 8.844219 48 H 4.828578 7.985743 10.188185 3.483552 7.230007 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871414 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544371 6.993958 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148110 6.641923 8.275844 6.581948 4.716049 27 C 5.193733 5.855746 7.017962 5.293060 4.109125 28 C 7.334762 7.787338 9.377852 7.640416 5.960101 29 C 6.552106 7.126264 8.283904 6.557427 5.490832 30 C 7.512358 8.003369 9.385778 7.633686 6.287966 31 C 8.884061 9.332897 10.683615 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885730 40 H 5.153929 5.039863 3.415770 5.640806 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334657 6.773559 8.533613 6.910621 4.843366 46 H 4.539869 5.300287 6.186462 4.506415 3.702117 47 H 8.272127 8.666210 10.353242 8.623485 6.853537 48 H 7.012097 7.590871 8.540860 6.864700 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182198 6.836696 4.138300 4.804047 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525768 4.135536 7.347486 5.119591 4.766150 26 C 9.090102 9.062553 2.502867 10.451025 10.430054 27 C 8.091988 7.500421 2.474437 9.379329 8.864640 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407854 8.663126 3.750576 10.676643 10.014339 30 C 10.429535 9.877762 4.258803 11.740454 11.245539 31 C 11.772417 11.092403 5.685472 13.067286 12.448007 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200757 4.651272 4.234473 5.202708 35 H 4.557750 3.782409 4.045058 5.572971 4.940527 36 H 3.381212 2.936679 5.318398 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353320 4.695447 7.065953 4.017541 5.210528 43 H 7.544092 8.250252 2.210294 8.889738 9.512436 44 H 5.393299 4.648488 8.085406 5.858487 5.160682 45 H 9.206246 9.448576 2.733140 10.574163 10.794224 46 H 7.338494 6.552912 2.660272 8.577198 7.901451 47 H 11.206771 11.074433 4.640910 12.568377 12.452180 48 H 9.750493 8.750933 4.615154 10.960853 10.063880 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896510 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202266 8.122711 0.000000 26 C 8.912040 3.017854 11.033331 1.399103 9.211197 27 C 8.141784 3.764942 9.692276 1.398724 8.032267 28 C 9.995416 4.397585 12.129768 2.417553 10.092142 29 C 9.312793 4.943827 10.918469 2.418304 9.024403 30 C 10.181295 5.202190 12.082171 2.792497 10.010680 31 C 11.436585 6.605410 13.347094 4.219186 11.124026 32 H 4.767348 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662180 3.880042 34 H 2.642331 4.406373 5.187464 5.937630 4.126722 35 H 6.316112 4.846487 5.701580 4.826161 6.494174 36 H 5.972456 5.788612 4.296659 6.344203 6.424802 37 H 6.863818 4.692741 5.909573 5.329490 7.510080 38 H 3.744416 5.590444 5.040293 5.599658 3.221452 39 H 4.668037 7.182964 3.362981 7.318977 4.213240 40 H 4.590020 8.502951 2.156413 9.959694 5.817719 41 H 5.635120 9.354001 2.137026 9.740812 5.273943 42 H 1.077115 6.822409 4.895918 8.238591 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727309 8.732717 1.077061 45 H 9.000414 2.719283 11.276686 2.156618 9.517789 46 H 7.565610 4.027282 8.792255 2.139469 7.354160 47 H 10.826306 5.055449 13.115514 3.397027 10.980750 48 H 9.686686 5.882198 11.069719 3.398080 9.185962 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702892 5.016344 6.812732 6.247547 7.052034 34 H 6.926221 6.456402 8.163926 7.768405 8.540122 35 H 6.178336 4.575625 7.103829 5.757325 6.927432 36 H 7.654057 6.268875 8.694934 7.498395 8.630632 37 H 6.517173 5.458835 7.590538 6.699472 7.673552 38 H 6.893247 5.305122 7.759361 6.383499 7.540671 39 H 8.694851 6.926541 9.576439 7.997223 9.270037 40 H 11.122620 10.213103 12.353223 11.537711 12.547852 41 H 11.112817 9.388836 12.037331 10.458814 11.743700 42 H 9.189157 8.637862 10.351406 9.863951 10.662927 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824006 8.502836 10.603624 9.387310 10.406491 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370307 3.318743 0.000000 34 H 9.910119 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970876 2.478177 4.894821 4.821650 1.768291 38 H 8.713541 4.021779 2.544966 3.482256 3.454438 39 H 10.416548 4.278552 4.487976 4.651807 3.448765 40 H 13.901121 4.516159 6.118425 4.701613 6.455989 41 H 12.881681 5.766113 6.551621 6.204151 5.486881 42 H 11.964192 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596277 5.166262 5.904620 44 H 11.432589 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834514 5.858884 6.894054 6.664688 46 H 4.584586 5.546180 4.578781 5.999482 3.685706 47 H 2.667728 8.937565 7.673767 8.976748 8.131351 48 H 2.667347 8.015277 6.767166 8.330967 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988944 4.556936 5.337545 4.233910 43 H 6.830301 5.665762 6.565531 8.234422 9.341182 44 H 7.102127 8.264602 3.738329 4.569021 6.585344 45 H 7.989612 6.769752 7.381910 9.192473 11.158714 46 H 5.410873 4.803032 4.450089 5.924916 9.460818 47 H 9.690205 8.521559 8.767016 10.624911 13.251730 48 H 7.718289 7.075623 6.509072 7.981488 11.877610 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468207 4.156292 9.291950 0.000000 45 H 11.550359 9.158261 2.244298 10.207705 0.000000 46 H 8.378544 8.120870 4.776526 7.797366 4.282076 47 H 13.082080 11.137472 4.688806 11.499813 2.448288 48 H 10.402347 10.322858 6.323706 9.440869 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007296264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609134796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1473 422. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000635 -0.000003230 -0.000002004 2 9 0.000000404 -0.000003337 -0.000000821 3 9 0.000000116 0.000000012 -0.000000525 4 8 -0.000000226 0.000001380 0.000000636 5 7 -0.000000526 -0.000001733 0.000002952 6 7 0.000000311 0.000000144 -0.000001365 7 7 -0.000000770 -0.000000118 0.000004000 8 7 -0.000000853 -0.000002088 0.000005144 9 7 -0.000000447 0.000004806 0.000000394 10 6 0.000000017 -0.000000290 0.000000018 11 6 0.000000440 -0.000000617 -0.000001845 12 6 -0.000000169 -0.000001814 0.000001336 13 6 0.000000041 -0.000000213 -0.000000126 14 6 0.000000601 0.000001014 -0.000003091 15 6 0.000000462 -0.000001065 -0.000001744 16 6 0.000000228 -0.000001733 -0.000000551 17 6 -0.000000129 0.000001404 0.000000149 18 6 0.000000338 -0.000000628 -0.000001373 19 6 0.000000266 -0.000001703 -0.000000690 20 6 -0.000000108 0.000001503 0.000000024 21 6 -0.000000658 -0.000002919 0.000003609 22 6 0.000000544 -0.000002508 -0.000001685 23 6 0.000000088 -0.000000057 -0.000000399 24 6 0.000000164 0.000000493 -0.000000979 25 6 -0.000001205 -0.000000661 0.000005114 26 6 0.000000194 -0.000000200 -0.000001037 27 6 -0.000000055 0.000002316 -0.000000545 28 6 0.000000070 0.000000885 -0.000000573 29 6 -0.000000285 0.000003436 -0.000000282 30 6 -0.000000175 0.000002724 -0.000000248 31 6 -0.000000065 0.000003950 -0.000000021 32 1 0.000000633 -0.000001809 -0.000002376 33 1 -0.000000246 -0.000001631 0.000001649 34 1 0.000000037 -0.000003162 0.000000787 35 1 0.000000414 0.000002199 -0.000002587 36 1 0.000000600 0.000001333 -0.000003186 37 1 0.000000909 0.000000722 -0.000004421 38 1 -0.000000507 0.000001431 0.000001899 39 1 -0.000000276 0.000002605 0.000000470 40 1 0.000000415 -0.000002918 -0.000001014 41 1 -0.000000237 0.000002764 0.000000239 42 1 -0.000000388 -0.000004201 0.000003084 43 1 0.000000595 -0.000003412 -0.000001682 44 1 -0.000001367 0.000000431 0.000006220 45 1 0.000000404 -0.000001603 -0.000001349 46 1 -0.000000058 0.000002862 -0.000000547 47 1 0.000000151 0.000000370 -0.000000715 48 1 -0.000000330 0.000004867 0.000000057 ------------------------------------------------------------------- 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 0.000000193 RMS 0.000000021 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 9.09D-13 DEPred=-3.84D-12 R=-2.37D-01 Trust test=-2.37D-01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.69657235D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30981 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06434 -0.00000 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0.00000 -0.00000 -0.00000 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-2.564399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564377 2.599740 2 9 0 -3.557549 -0.955316 1.729924 3 9 0 -6.923245 -0.957189 -1.512703 4 8 0 -0.782806 0.323107 -1.210243 5 7 0 -2.190554 1.985935 0.815610 6 7 0 1.565212 -1.041312 0.233661 7 7 0 -1.982728 2.729270 -0.292234 8 7 0 -3.806394 3.454603 0.811093 9 7 0 8.667107 0.760876 -1.745549 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863007 -1.542943 0.272737 12 6 0 -1.380973 0.814008 1.059730 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774513 -2.470667 -0.935660 15 6 0 0.493458 -1.360922 0.887015 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407212 -0.213255 -1.795953 18 6 0 2.658375 -0.932553 1.061913 19 6 0 -5.260544 -0.969105 0.133823 20 6 0 -4.733950 -0.399368 -2.159468 21 6 0 -3.286357 2.421585 1.449624 22 6 0 2.399049 -1.179721 2.382769 23 6 0 -5.637136 -0.774501 -1.182899 24 6 0 3.955789 -0.572924 0.480532 25 6 0 -2.976786 3.597030 -0.247051 26 6 0 5.120951 -0.528509 1.253781 27 6 0 4.037093 -0.265687 -0.881606 28 6 0 6.333030 -0.185135 0.687675 29 6 0 5.244473 0.078307 -1.459413 30 6 0 6.401148 0.120761 -0.675781 31 6 0 7.651178 0.474067 -1.265733 32 1 0 -1.516318 -1.984652 1.025787 33 1 0 -0.338653 1.115813 1.145266 34 1 0 -1.705262 0.377010 1.998952 35 1 0 -0.101527 -2.047634 -1.677069 36 1 0 -1.756192 -2.607055 -1.386146 37 1 0 -0.393821 -3.444336 -0.632731 38 1 0 -1.026855 1.259214 -1.300683 39 1 0 -2.679469 0.074673 -2.539641 40 1 0 -5.971751 -1.258844 0.891603 41 1 0 -5.066914 -0.258230 -3.176688 42 1 0 -3.653782 1.967925 2.354813 43 1 0 3.073762 -1.158461 3.221038 44 1 0 -3.098801 4.356372 -1.001089 45 1 0 5.085975 -0.768429 2.306856 46 1 0 3.137386 -0.300109 -1.477302 47 1 0 7.227803 -0.154485 1.292088 48 1 0 5.298377 0.314741 -2.512202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941207 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075660 4.858875 7 N 5.852257 4.488359 6.283967 2.841158 1.350206 8 N 7.008598 4.511492 5.880365 4.799391 2.183562 9 N 9.328481 12.824447 15.686460 9.475181 11.222705 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251758 9.921527 4.310581 5.664835 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399350 5.780869 4.212633 1.338862 22 C 1.710311 5.996468 10.105909 5.029159 5.791531 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066799 5.110370 6.666151 25 C 6.972014 4.996957 6.157705 4.057075 2.083995 26 C 4.692372 8.702025 12.365268 6.453760 7.744193 27 C 4.963144 8.060661 11.000248 4.866837 6.836222 28 C 6.063410 9.975120 13.459813 7.382109 8.796670 29 C 6.277320 9.418909 12.211816 6.037392 8.005898 30 C 6.748412 10.301506 13.394099 7.206649 8.917425 31 C 8.171194 11.689853 14.646614 8.435518 10.172385 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184688 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974420 6.910277 2.510474 5.181425 36 H 4.820699 3.960179 5.425542 3.092615 5.111943 37 H 3.909475 4.667604 7.042274 3.831247 5.900320 38 H 5.131433 4.526935 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329452 3.892257 40 H 6.938962 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648162 2.990834 5.848364 4.863904 2.123796 43 H 2.442501 6.799924 11.062954 6.058417 6.586830 44 H 7.925239 5.990235 6.566738 4.655621 3.121582 45 H 4.421343 8.664772 12.603413 6.928494 7.922008 46 H 4.892426 7.452365 10.082128 3.978395 6.234612 47 H 6.760321 10.823902 14.448645 8.405928 9.670258 48 H 7.097918 9.901318 12.328213 6.218999 8.363690 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927291 13.014639 0.000000 10 C 3.206184 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578352 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281026 4.147212 11.760417 1.526419 14 C 2.980718 5.377093 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505340 4.074053 4.245548 12.877118 2.557947 17 C 5.434153 3.598442 4.517657 12.113656 2.540580 18 C 1.375804 6.064858 7.816860 6.845028 4.389816 19 C 6.826868 4.960200 4.705575 14.159956 3.846170 20 C 6.768943 4.565541 4.953553 13.457556 3.829731 21 C 6.083416 2.197314 1.321092 12.484086 3.520770 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140466 5.021249 14.397407 4.310279 24 C 2.448508 6.838687 8.751099 5.378752 5.505910 25 C 6.509611 1.320303 1.352112 12.077644 4.057655 26 C 3.734554 7.966526 9.785634 4.820137 6.773418 27 C 2.820569 6.749471 8.844550 4.820504 5.594728 28 C 4.865312 8.865992 10.773618 3.501919 7.877849 29 C 4.202025 7.786035 9.923345 3.501742 6.886312 30 C 5.056064 8.788675 10.840628 2.586256 7.930889 31 C 6.448530 9.942122 12.019682 1.159566 9.250678 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018098 2.715259 4.196050 9.465015 2.150614 34 H 3.977925 3.295398 3.911182 11.034250 2.194112 35 H 2.727928 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452002 6.765714 10.959803 2.750793 37 H 3.219156 6.383884 7.831069 10.050999 3.485419 38 H 3.790177 2.022802 4.123732 9.716952 1.926986 39 H 5.191718 3.547276 4.890941 11.395009 2.708223 40 H 7.568753 5.763578 5.187661 15.010996 4.704393 41 H 7.498586 5.172759 5.592534 13.845941 4.699424 42 H 6.386915 3.221634 2.148621 13.041252 3.915789 43 H 3.348711 7.281869 8.626978 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325518 4.891234 45 H 4.094921 8.303958 9.957185 5.620078 7.044807 46 H 2.438957 6.066060 8.218923 5.636973 4.839104 47 H 5.828522 9.780593 11.619397 3.483780 8.844214 48 H 4.828578 7.985781 10.188223 3.483552 7.230021 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994421 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544373 6.993959 5.289876 3.574060 25 C 5.581895 3.464031 3.998314 6.491620 6.157108 26 C 6.148111 6.641913 8.275841 6.581954 4.716049 27 C 5.193733 5.855763 7.017971 5.293052 4.109125 28 C 7.334764 7.787332 9.377850 7.640421 5.960102 29 C 6.552106 7.126280 8.283912 6.557421 5.490833 30 C 7.512359 8.003374 9.385782 7.633685 6.287966 31 C 8.884062 9.332903 10.683620 8.931555 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885731 40 H 5.153928 5.039864 3.415770 5.640806 6.466016 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334658 6.773539 8.533606 6.910632 4.843367 46 H 4.539869 5.300316 6.186476 4.506401 3.702117 47 H 8.272128 8.666198 10.353238 8.623492 6.853538 48 H 7.012098 7.590894 8.540873 6.864690 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182196 6.836696 4.138300 4.804045 22 C 6.631742 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715280 1.466499 9.231358 9.083572 25 C 4.525768 4.135534 7.347486 5.119591 4.766147 26 C 9.090099 9.062551 2.502867 10.451022 10.430053 27 C 8.091995 7.500430 2.474437 9.379336 8.864648 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407862 8.663136 3.750577 10.676650 10.014348 30 C 10.429538 9.877768 4.258803 11.740457 11.245544 31 C 11.772421 11.092409 5.685472 13.067290 12.448013 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200756 4.651272 4.234473 5.202708 35 H 4.557750 3.782411 4.045058 5.572972 4.940529 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560057 4.568752 4.300787 5.513562 5.517198 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353320 4.695446 7.065953 4.017540 5.210526 43 H 7.544090 8.250251 2.210294 8.889736 9.512435 44 H 5.393299 4.648485 8.085406 5.858486 5.160679 45 H 9.206238 9.448571 2.733141 10.574157 10.794219 46 H 7.338506 6.552927 2.660273 8.577209 7.901463 47 H 11.206766 11.074431 4.640910 12.568373 12.452178 48 H 9.750504 8.750947 4.615154 10.960863 10.063893 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896513 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202265 8.122714 0.000000 26 C 8.912028 3.017853 11.033329 1.399103 9.211183 27 C 8.141805 3.764943 9.692284 1.398723 8.032293 28 C 9.995407 4.397584 12.129768 2.417553 10.092133 29 C 9.312814 4.943828 10.918477 2.418304 9.024429 30 C 10.181302 5.202190 12.082175 2.792498 10.010689 31 C 11.436594 6.605410 13.347099 4.219186 11.124038 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780993 6.088313 4.662182 3.880042 34 H 2.642331 4.406370 5.187464 5.937632 4.126722 35 H 6.316113 4.846488 5.701582 4.826161 6.494174 36 H 5.972455 5.788613 4.296660 6.344203 6.424800 37 H 6.863818 4.692744 5.909573 5.329490 7.510079 38 H 3.744415 5.590442 5.040293 5.599661 3.221451 39 H 4.668035 7.182964 3.362981 7.318980 4.213236 40 H 4.590020 8.502949 2.156412 9.959695 5.817719 41 H 5.635118 9.354000 2.137026 9.740815 5.273940 42 H 1.077115 6.822406 4.895917 8.238593 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441058 44 H 3.128030 8.504421 5.727308 8.732720 1.077061 45 H 9.000388 2.719281 11.276681 2.156618 9.517761 46 H 7.565646 4.027283 8.792266 2.139469 7.354203 47 H 10.826289 5.055448 13.115511 3.397027 10.980731 48 H 9.686719 5.882198 11.069730 3.398080 9.186002 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060077 7.492684 8.367460 33 H 5.702881 5.016364 6.812724 6.247565 7.052040 34 H 6.926213 6.456416 8.163920 7.768418 8.540126 35 H 6.178341 4.575617 7.103833 5.757318 6.927431 36 H 7.654062 6.268869 8.694938 7.498390 8.630632 37 H 6.517183 5.458822 7.590545 6.699460 7.673550 38 H 6.893240 5.305140 7.759357 6.383517 7.540677 39 H 8.694850 6.926552 9.576440 7.997234 9.270043 40 H 11.122616 10.213108 12.353221 11.537718 12.547854 41 H 11.112817 9.388844 12.037333 10.458824 11.743706 42 H 9.189145 8.637881 10.351397 9.863970 10.662933 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823992 8.502863 10.603615 9.387338 10.406501 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370314 3.318743 0.000000 34 H 9.910124 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713549 4.021779 2.544966 3.482256 3.454438 39 H 10.416555 4.278553 4.487976 4.651807 3.448768 40 H 13.901125 4.516158 6.118425 4.701613 6.455989 41 H 12.881688 5.766113 6.551620 6.204150 5.486884 42 H 11.964200 4.685929 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596273 5.166259 5.904621 44 H 11.432601 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858861 6.894036 6.664698 46 H 4.584586 5.546179 4.578815 5.999506 3.685690 47 H 2.667728 8.937566 7.673753 8.976736 8.131359 48 H 2.667348 8.015276 6.767193 8.330987 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206937 6.988944 4.556936 5.337544 4.233911 43 H 6.830302 5.665764 6.565529 8.234422 9.341180 44 H 7.102125 8.264601 3.738328 4.569018 6.585345 45 H 7.989622 6.769771 7.381894 9.192468 11.158707 46 H 5.410861 4.803008 4.450122 5.924932 9.460828 47 H 9.690212 8.521572 8.767006 10.624909 13.251726 48 H 7.718279 7.075604 6.509099 7.981504 11.877619 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468204 4.156292 9.291946 0.000000 45 H 11.550356 9.158235 2.244294 10.207675 0.000000 46 H 8.378556 8.120902 4.776528 7.797411 4.282076 47 H 13.082079 11.137455 4.688803 11.499793 2.448287 48 H 10.402360 10.322887 6.323708 9.440913 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005830032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607668567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3314 1626. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003233 -0.000002023 2 9 0.000000395 -0.000003337 -0.000000835 3 9 0.000000095 0.000000011 -0.000000538 4 8 -0.000000241 0.000001389 0.000000621 5 7 -0.000000597 -0.000001705 0.000003016 6 7 0.000000221 0.000000135 -0.000001408 7 7 -0.000000948 -0.000000297 0.000003868 8 7 -0.000001059 -0.000002304 0.000005027 9 7 -0.000000378 0.000004830 0.000000361 10 6 0.000000008 -0.000000290 0.000000055 11 6 0.000000465 -0.000000643 -0.000001855 12 6 -0.000000141 -0.000001824 0.000001362 13 6 0.000000039 -0.000000217 -0.000000116 14 6 0.000000601 0.000001035 -0.000003082 15 6 0.000000476 -0.000001043 -0.000001743 16 6 0.000000269 -0.000001710 -0.000000555 17 6 -0.000000119 0.000001400 0.000000158 18 6 0.000000327 -0.000000660 -0.000001363 19 6 0.000000242 -0.000001701 -0.000000703 20 6 -0.000000094 0.000001506 0.000000008 21 6 -0.000000495 -0.000002884 0.000003706 22 6 0.000000510 -0.000002513 -0.000001597 23 6 0.000000107 -0.000000062 -0.000000363 24 6 0.000000200 0.000000505 -0.000001007 25 6 -0.000000926 -0.000000364 0.000005234 26 6 0.000000275 -0.000000209 -0.000001017 27 6 -0.000000004 0.000002358 -0.000000607 28 6 0.000000097 0.000000914 -0.000000794 29 6 -0.000000078 0.000003478 -0.000000169 30 6 -0.000000083 0.000002762 -0.000000314 31 6 -0.000000459 0.000003833 0.000000167 32 1 0.000000635 -0.000001812 -0.000002370 33 1 -0.000000251 -0.000001630 0.000001647 34 1 0.000000046 -0.000003156 0.000000774 35 1 0.000000404 0.000002194 -0.000002584 36 1 0.000000603 0.000001331 -0.000003186 37 1 0.000000911 0.000000722 -0.000004425 38 1 -0.000000505 0.000001432 0.000001894 39 1 -0.000000272 0.000002601 0.000000466 40 1 0.000000421 -0.000002914 -0.000001009 41 1 -0.000000239 0.000002760 0.000000239 42 1 -0.000000384 -0.000004188 0.000003049 43 1 0.000000602 -0.000003414 -0.000001681 44 1 -0.000001390 0.000000448 0.000006192 45 1 0.000000397 -0.000001642 -0.000001345 46 1 -0.000000092 0.000002890 -0.000000544 47 1 0.000000125 0.000000327 -0.000000720 48 1 -0.000000359 0.000004890 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 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 0.000000179 RMS 0.000000039 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.18D-11 DEPred=-2.56D-12 R= 8.51D+00 Trust test= 8.51D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.90964732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 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 0.000370 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.881067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564381 2.599755 2 9 0 -3.557553 -0.955289 1.729932 3 9 0 -6.923242 -0.957196 -1.512702 4 8 0 -0.782801 0.323085 -1.210248 5 7 0 -2.190546 1.985940 0.815586 6 7 0 1.565208 -1.041312 0.233675 7 7 0 -1.982720 2.729261 -0.292267 8 7 0 -3.806377 3.454618 0.811059 9 7 0 8.667085 0.760916 -1.745554 10 6 0 -1.503989 -0.181542 -0.113308 11 6 0 -0.863009 -1.542947 0.272754 12 6 0 -1.380968 0.814013 1.059720 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774517 -2.470686 -0.935632 15 6 0 0.493456 -1.360923 0.887030 16 6 0 -3.929610 -0.773150 0.442981 17 6 0 -3.407206 -0.213280 -1.795956 18 6 0 2.658374 -0.932558 1.061924 19 6 0 -5.260545 -0.969094 0.133828 20 6 0 -4.733943 -0.399393 -2.159471 21 6 0 -3.286344 2.421604 1.449600 22 6 0 2.399052 -1.179729 2.382780 23 6 0 -5.637133 -0.774508 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976770 3.597029 -0.247090 26 6 0 5.120966 -0.528604 1.253763 27 6 0 4.037063 -0.265584 -0.881578 28 6 0 6.333041 -0.185220 0.687654 29 6 0 5.244438 0.078422 -1.459388 30 6 0 6.401134 0.120782 -0.675781 31 6 0 7.651159 0.474098 -1.265736 32 1 0 -1.516323 -1.984645 1.025810 33 1 0 -0.338648 1.115817 1.145253 34 1 0 -1.705259 0.377027 1.998946 35 1 0 -0.101532 -2.047662 -1.677047 36 1 0 -1.756197 -2.607079 -1.386115 37 1 0 -0.393826 -3.444351 -0.632691 38 1 0 -1.026849 1.259192 -1.300699 39 1 0 -2.679459 0.074634 -2.539646 40 1 0 -5.971754 -1.258818 0.891611 41 1 0 -5.066905 -0.258270 -3.176693 42 1 0 -3.653769 1.967956 2.354795 43 1 0 3.073767 -1.158465 3.221047 44 1 0 -3.098784 4.356363 -1.001136 45 1 0 5.086009 -0.768613 2.306818 46 1 0 3.137340 -0.299934 -1.477254 47 1 0 7.227831 -0.154646 1.292046 48 1 0 5.298323 0.314936 -2.512159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433344 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518645 4.240064 6.279778 0.000000 5 N 4.941224 3.369801 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666642 3.075653 4.858865 7 N 5.852274 4.488351 6.283963 2.841157 1.350206 8 N 7.008614 4.511487 5.880375 4.799394 2.183562 9 N 9.328480 12.824435 15.686440 9.475156 11.222668 10 C 3.786654 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543390 2.883945 6.361709 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822541 14 C 3.954058 4.140887 6.358497 2.807248 4.993337 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210181 1.351978 3.580559 3.719852 3.282644 17 C 6.197018 3.606254 3.605018 2.741941 3.624497 18 C 2.533469 6.251760 9.921526 4.310579 5.664834 19 C 6.520940 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785906 3.399345 5.780878 4.212636 1.338861 22 C 1.710312 5.996476 10.105913 5.029164 5.791543 23 C 7.462320 3.583561 1.340232 4.976946 4.846954 24 C 3.971400 7.626101 11.066792 5.110361 6.666140 25 C 6.972031 4.996951 6.157708 4.057078 2.083995 26 C 4.692374 8.702040 12.365273 6.453773 7.744233 27 C 4.963141 8.060637 11.000224 4.866790 6.836142 28 C 6.063411 9.975129 13.459813 7.382115 8.796695 29 C 6.277317 9.418883 12.211789 6.037346 8.005818 30 C 6.748412 10.301496 13.394084 7.206629 8.917397 31 C 8.171193 11.689842 14.646596 8.435495 10.172351 32 H 2.788438 2.392067 6.060897 3.296002 4.032904 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184704 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910272 2.510473 5.181423 36 H 4.820693 3.960182 5.425540 3.092619 5.111944 37 H 3.909462 4.667611 7.042275 3.831247 5.900320 38 H 5.131445 4.526932 6.302759 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892263 40 H 6.938971 2.573573 2.603272 5.817685 4.983148 41 H 8.298902 5.180632 2.589083 4.749571 5.408161 42 H 5.648177 2.990831 5.848376 4.863906 2.123795 43 H 2.442502 6.799934 11.062959 6.058422 6.586844 44 H 7.925256 5.990229 6.566741 4.655624 3.121583 45 H 4.421346 8.664803 12.603429 6.928527 7.922096 46 H 4.892421 7.452323 10.082091 3.978310 6.234477 47 H 6.760324 10.823922 14.448653 8.405946 9.670313 48 H 7.097915 9.901280 12.328175 6.218932 8.363570 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589600 10.927248 13.014590 0.000000 10 C 3.206177 2.955331 4.401943 10.344235 0.000000 11 C 2.479798 4.452500 5.824847 10.010197 1.553488 12 C 3.578342 2.420361 3.594056 10.432437 1.543457 13 C 4.636143 3.281023 4.147218 11.760397 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526144 16 C 5.505337 4.074046 4.245549 12.877102 2.557947 17 C 5.434145 3.598442 4.517670 12.113632 2.540579 18 C 1.375804 6.064858 7.816857 6.845026 4.389814 19 C 6.826865 4.960194 4.705579 14.159939 3.846170 20 C 6.768937 4.565540 4.953567 13.457532 3.829731 21 C 6.083405 2.197314 1.321092 12.484044 3.520773 22 C 2.309352 6.452596 7.902837 7.752256 4.739258 23 C 7.345173 5.140462 5.021258 14.397386 4.310279 24 C 2.448507 6.838676 8.751085 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077595 4.057657 26 C 3.734551 7.966571 9.785678 4.820137 6.773432 27 C 2.820569 6.749382 8.844460 4.820504 5.594690 28 C 4.865309 8.866021 10.773646 3.501918 7.877855 29 C 4.202024 7.785945 9.923250 3.501742 6.886275 30 C 5.056062 8.788643 10.840592 2.586256 7.930874 31 C 6.448528 9.942083 12.019639 1.159566 9.250659 32 H 3.318612 4.916885 5.905595 10.905061 2.132820 33 H 3.018086 2.715260 4.196049 9.464985 2.150613 34 H 3.977917 3.295398 3.911181 11.034227 2.194112 35 H 2.727933 5.317469 7.084605 9.207684 2.809728 36 H 4.013362 5.452003 6.765721 10.959808 2.750795 37 H 3.219161 6.383883 7.831072 10.051011 3.485419 38 H 3.790169 2.022801 4.123735 9.716919 1.926986 39 H 5.191709 3.547281 4.890957 11.394982 2.708223 40 H 7.568751 5.763570 5.187661 15.010982 4.704392 41 H 7.498579 5.172761 5.592551 13.845915 4.699423 42 H 6.386906 3.221634 2.148621 13.041213 3.915792 43 H 3.348711 7.281884 8.626990 7.722458 5.747013 44 H 7.239646 2.096558 2.144267 12.325464 4.891236 45 H 4.094915 8.304053 9.957284 5.620078 7.044838 46 H 2.438958 6.065907 8.218774 5.636973 4.839039 47 H 5.828519 9.780655 11.619461 3.483779 8.844232 48 H 4.828578 7.985641 10.188079 3.483552 7.229968 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850048 5.816302 20 C 4.712490 4.803955 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432155 5.994423 5.376885 22 C 3.901946 4.473706 6.137183 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919846 5.544364 6.993953 5.289877 3.574059 25 C 5.581897 3.464031 3.998317 6.491623 6.157109 26 C 6.148108 6.641944 8.275851 6.581934 4.716047 27 C 5.193731 5.855700 7.017939 5.293080 4.109123 28 C 7.334760 7.787351 9.377854 7.640405 5.960100 29 C 6.552104 7.126219 8.283879 6.557446 5.490831 30 C 7.512356 8.003352 9.385767 7.633689 6.287964 31 C 8.884058 9.332877 10.683601 8.931559 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517170 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427995 2.676876 3.756187 3.736642 39 H 3.718287 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039862 3.415770 5.640808 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944661 2.859096 3.758302 6.230452 5.516814 43 H 4.933402 5.329790 7.130544 5.814567 3.485201 44 H 6.436097 4.443676 4.779940 7.212150 7.011185 45 H 6.334653 6.773607 8.533631 6.910593 4.843364 46 H 4.539867 5.300209 6.186423 4.506456 3.702116 47 H 8.272124 8.666239 10.353251 8.623466 6.853536 48 H 7.012096 7.590805 8.540826 6.864730 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410796 4.182207 6.836693 4.138304 4.804057 22 C 6.631749 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888025 7.715270 1.466499 9.231354 9.083563 25 C 4.525766 4.135543 7.347484 5.119590 4.766156 26 C 9.090110 9.062557 2.502867 10.451032 10.430057 27 C 8.091968 7.500397 2.474437 9.379311 8.864618 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407834 8.663101 3.750576 10.676624 10.014315 30 C 10.429526 9.877749 4.258802 11.740445 11.245526 31 C 11.772406 11.092387 5.685471 13.067275 12.447992 32 H 2.762492 3.830866 4.305379 3.980726 4.797095 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234474 5.202710 35 H 4.557749 3.782404 4.045058 5.572970 4.940522 36 H 3.381214 2.936677 5.318398 4.156161 3.786677 37 H 4.560061 4.568749 4.300785 5.513566 5.517195 38 H 3.949285 2.842455 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353324 4.695457 7.065950 4.017547 5.210539 43 H 7.544097 8.250254 2.210294 8.889743 9.512439 44 H 5.393296 4.648494 8.085404 5.858484 5.160688 45 H 9.206264 9.448590 2.733140 10.574179 10.794235 46 H 7.338461 6.552874 2.660271 8.577169 7.901418 47 H 11.206781 11.074439 4.640910 12.568386 12.452185 48 H 9.750463 8.750897 4.615153 10.960825 10.063847 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761448 8.801053 0.000000 24 C 7.896500 2.531827 9.738158 0.000000 25 C 2.087154 7.657225 5.202268 8.122701 0.000000 26 C 8.912068 3.017857 11.033335 1.399102 9.211229 27 C 8.141723 3.764940 9.692257 1.398723 8.032198 28 C 9.995433 4.397587 12.129769 2.417553 10.092163 29 C 9.312731 4.943826 10.918449 2.418304 9.024330 30 C 10.181270 5.202190 12.082160 2.792497 10.010653 31 C 11.436556 6.605410 13.347081 4.219185 11.123993 32 H 4.767348 4.221306 4.829482 5.677520 5.908322 33 H 3.238306 3.781005 6.088313 4.662171 3.880042 34 H 2.642330 4.406380 5.187465 5.937624 4.126722 35 H 6.316114 4.846486 5.701577 4.826163 6.494175 36 H 5.972460 5.788609 4.296658 6.344204 6.424806 37 H 6.863821 4.692734 5.909574 5.329492 7.510082 38 H 3.744418 5.590452 5.040291 5.599651 3.221454 39 H 4.668047 7.182965 3.362981 7.318969 4.213249 40 H 4.590020 8.502955 2.156413 9.959692 5.817716 41 H 5.635132 9.354001 2.137026 9.740805 5.273952 42 H 1.077114 6.822415 4.895927 8.238580 3.143566 43 H 7.510388 1.076282 9.768414 2.937890 8.441072 44 H 3.128030 8.504434 5.727310 8.732707 1.077061 45 H 9.000478 2.719287 11.276698 2.156617 9.517862 46 H 7.565511 4.027278 8.792226 2.139469 7.354044 47 H 10.826346 5.055453 13.115520 3.397026 10.980797 48 H 9.686594 5.882195 11.069689 3.398080 9.185850 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702918 5.016289 6.812747 6.247495 7.052015 34 H 6.926241 6.456363 8.163938 7.768367 8.540107 35 H 6.178323 4.575647 7.103818 5.757344 6.927435 36 H 7.654044 6.268893 8.694923 7.498412 8.630635 37 H 6.517148 5.458872 7.590519 6.699506 7.673559 38 H 6.893266 5.305074 7.759372 6.383451 7.540652 39 H 8.694854 6.926514 9.576437 7.997195 9.270022 40 H 11.122626 10.213086 12.353226 11.537694 12.547844 41 H 11.112819 9.388814 12.037329 10.458791 11.743686 42 H 9.189182 8.637806 10.351420 9.863895 10.662904 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824040 8.502764 10.603646 9.387233 10.406462 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370286 3.318742 0.000000 34 H 9.910102 2.561286 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512884 1.770736 37 H 8.970885 2.478178 4.894820 4.821650 1.768291 38 H 8.713519 4.021779 2.544967 3.482257 3.454437 39 H 10.416530 4.278550 4.487977 4.651809 3.448758 40 H 13.901112 4.516160 6.118424 4.701613 6.455989 41 H 12.881664 5.766111 6.551622 6.204153 5.486875 42 H 11.964165 4.685929 3.630312 2.540546 6.708153 43 H 6.614303 5.154664 4.596286 5.166270 5.904618 44 H 11.432553 6.842593 4.767229 5.174700 7.102951 45 H 4.570281 6.834508 5.858943 6.894099 6.664663 46 H 4.584586 5.546183 4.578688 5.999417 3.685751 47 H 2.667728 8.937562 7.673801 8.976774 8.131334 48 H 2.667347 8.015279 6.767090 8.330912 5.952959 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061802 4.609106 2.381027 0.000000 40 H 4.977626 6.181694 5.966463 4.938707 0.000000 41 H 4.436649 6.201672 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556938 5.337555 4.233914 43 H 6.830298 5.665754 6.565539 8.234423 9.341188 44 H 7.102131 8.264605 3.738331 4.569031 6.585340 45 H 7.989587 6.769703 7.381952 9.192485 11.158730 46 H 5.410908 4.803100 4.450002 5.924874 9.460791 47 H 9.690188 8.521527 8.767041 10.624916 13.251739 48 H 7.718316 7.075677 6.508998 7.981448 11.877584 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392880 7.468911 0.000000 44 H 5.468216 4.156292 9.291961 0.000000 45 H 11.550368 9.158321 2.244308 10.207780 0.000000 46 H 8.378512 8.120781 4.776521 7.797245 4.282076 47 H 13.082083 11.137508 4.688811 11.499864 2.448289 48 H 10.402313 10.322774 6.323703 9.440748 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011404811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613243362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3190 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003430 -0.000002063 2 9 0.000000406 -0.000003322 -0.000000832 3 9 0.000000161 0.000000011 -0.000000492 4 8 -0.000000206 0.000001344 0.000000666 5 7 -0.000000351 -0.000001716 0.000002913 6 7 0.000000400 0.000000074 -0.000001383 7 7 -0.000000717 -0.000000072 0.000004064 8 7 -0.000000957 -0.000002104 0.000005083 9 7 -0.000000385 0.000004829 0.000000352 10 6 0.000000037 -0.000000285 -0.000000061 11 6 0.000000390 -0.000000530 -0.000001805 12 6 -0.000000279 -0.000001789 0.000001270 13 6 0.000000023 -0.000000218 -0.000000159 14 6 0.000000613 0.000000978 -0.000003122 15 6 0.000000346 -0.000000963 -0.000001656 16 6 0.000000137 -0.000001790 -0.000000510 17 6 -0.000000122 0.000001407 0.000000154 18 6 0.000000354 -0.000000717 -0.000001337 19 6 0.000000373 -0.000001695 -0.000000624 20 6 -0.000000146 0.000001499 0.000000042 21 6 -0.000000694 -0.000002843 0.000003586 22 6 0.000000526 -0.000002332 -0.000001699 23 6 0.000000020 -0.000000045 -0.000000497 24 6 0.000000173 0.000000468 -0.000000952 25 6 -0.000001212 -0.000000721 0.000005183 26 6 0.000000226 -0.000000196 -0.000001038 27 6 -0.000000035 0.000002336 -0.000000619 28 6 0.000000105 0.000000890 -0.000000588 29 6 -0.000000275 0.000003440 -0.000000267 30 6 -0.000000146 0.000002730 -0.000000282 31 6 -0.000000220 0.000003903 0.000000071 32 1 0.000000651 -0.000001807 -0.000002410 33 1 -0.000000254 -0.000001627 0.000001648 34 1 0.000000048 -0.000003166 0.000000796 35 1 0.000000431 0.000002203 -0.000002591 36 1 0.000000598 0.000001342 -0.000003179 37 1 0.000000904 0.000000723 -0.000004412 38 1 -0.000000511 0.000001417 0.000001924 39 1 -0.000000287 0.000002601 0.000000477 40 1 0.000000391 -0.000002920 -0.000001026 41 1 -0.000000230 0.000002767 0.000000233 42 1 -0.000000373 -0.000004190 0.000003144 43 1 0.000000584 -0.000003382 -0.000001683 44 1 -0.000001355 0.000000401 0.000006242 45 1 0.000000410 -0.000001599 -0.000001349 46 1 -0.000000045 0.000002860 -0.000000540 47 1 0.000000126 0.000000371 -0.000000725 48 1 -0.000000334 0.000004864 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 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 0.000000125 RMS 0.000000034 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -5.00D-12 DEPred=-2.88D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.85713518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 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-0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.779296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564377 2.599751 2 9 0 -3.557552 -0.955302 1.729928 3 9 0 -6.923242 -0.957194 -1.512705 4 8 0 -0.782802 0.323095 -1.210244 5 7 0 -2.190550 1.985939 0.815597 6 7 0 1.565210 -1.041313 0.233670 7 7 0 -1.982721 2.729267 -0.292251 8 7 0 -3.806389 3.454608 0.811068 9 7 0 8.667093 0.760898 -1.745555 10 6 0 -1.503991 -0.181539 -0.113307 11 6 0 -0.863008 -1.542944 0.272749 12 6 0 -1.380971 0.814011 1.059726 13 6 0 -2.968602 -0.394068 -0.487072 14 6 0 -0.774515 -2.470678 -0.935642 15 6 0 0.493457 -1.360922 0.887026 16 6 0 -3.929610 -0.773156 0.442979 17 6 0 -3.407208 -0.213268 -1.795955 18 6 0 2.658375 -0.932555 1.061920 19 6 0 -5.260544 -0.969100 0.133824 20 6 0 -4.733944 -0.399382 -2.159471 21 6 0 -3.286354 2.421594 1.449607 22 6 0 2.399052 -1.179722 2.382777 23 6 0 -5.637133 -0.774505 -1.182900 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976777 3.597028 -0.247075 26 6 0 5.120961 -0.528568 1.253769 27 6 0 4.037074 -0.265624 -0.881589 28 6 0 6.333038 -0.185189 0.687660 29 6 0 5.244451 0.078376 -1.459398 30 6 0 6.401140 0.120772 -0.675782 31 6 0 7.651167 0.474084 -1.265737 32 1 0 -1.516321 -1.984647 1.025802 33 1 0 -0.338651 1.115815 1.145261 34 1 0 -1.705262 0.377020 1.998950 35 1 0 -0.101528 -2.047651 -1.677054 36 1 0 -1.756194 -2.607067 -1.386127 37 1 0 -0.393824 -3.444345 -0.632705 38 1 0 -1.026850 1.259202 -1.300689 39 1 0 -2.679462 0.074653 -2.539643 40 1 0 -5.971753 -1.258831 0.891606 41 1 0 -5.066907 -0.258252 -3.176692 42 1 0 -3.653781 1.967939 2.354798 43 1 0 3.073765 -1.158458 3.221045 44 1 0 -3.098790 4.356365 -1.001118 45 1 0 5.085997 -0.768543 2.306832 46 1 0 3.137357 -0.300002 -1.477272 47 1 0 7.227822 -0.154586 1.292060 48 1 0 5.298343 0.314860 -2.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941217 3.369806 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075655 4.858870 7 N 5.852266 4.488357 6.283968 2.841158 1.350206 8 N 7.008608 4.511488 5.880365 4.799391 2.183563 9 N 9.328481 12.824441 15.686447 9.475165 11.222684 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543384 2.883947 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140885 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282648 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921527 4.310578 5.664835 19 C 6.520938 2.334078 2.340035 4.850408 4.315314 20 C 7.351552 4.101265 2.349997 4.127291 4.583627 21 C 5.785901 3.399346 5.780870 4.212633 1.338862 22 C 1.710311 5.996474 10.105912 5.029160 5.791537 23 C 7.462319 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626104 11.066795 5.110363 6.666146 25 C 6.972023 4.996954 6.157706 4.057075 2.083995 26 C 4.692373 8.702036 12.365271 6.453767 7.744219 27 C 4.963142 8.060647 11.000232 4.866807 6.836174 28 C 6.063411 9.975127 13.459813 7.382112 8.796687 29 C 6.277318 9.418894 12.211798 6.037363 8.005851 30 C 6.748412 10.301501 13.394089 7.206636 8.917410 31 C 8.171193 11.689847 14.646602 8.435503 10.172366 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236827 3.872039 7.397229 2.524694 2.072516 34 H 3.184699 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974420 6.910274 2.510474 5.181425 36 H 4.820696 3.960180 5.425540 3.092617 5.111943 37 H 3.909468 4.667606 7.042273 3.831247 5.900320 38 H 5.131438 4.526934 6.302762 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938969 2.573574 2.603272 5.817686 4.983152 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648173 2.990829 5.848364 4.863903 2.123796 43 H 2.442502 6.799931 11.062958 6.058418 6.586837 44 H 7.925248 5.990232 6.566739 4.655621 3.121582 45 H 4.421345 8.664793 12.603423 6.928514 7.922064 46 H 4.892423 7.452340 10.082104 3.978342 6.234530 47 H 6.760323 10.823916 14.448650 8.405938 9.670294 48 H 7.097916 9.901295 12.328188 6.218957 8.363618 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589601 10.927264 13.014613 0.000000 10 C 3.206181 2.955333 4.401939 10.344243 0.000000 11 C 2.479799 4.452501 5.824844 10.010198 1.553488 12 C 3.578348 2.420361 3.594055 10.432450 1.543457 13 C 4.636145 3.281027 4.147211 11.760405 1.526419 14 C 2.980719 5.377094 6.881298 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074052 4.245545 12.877108 2.557947 17 C 5.434148 3.598444 4.517658 12.113640 2.540580 18 C 1.375804 6.064857 7.816860 6.845027 4.389815 19 C 6.826866 4.960200 4.705573 14.159945 3.846170 20 C 6.768939 4.565543 4.953554 13.457540 3.829731 21 C 6.083412 2.197314 1.321092 12.484065 3.520770 22 C 2.309352 6.452588 7.902833 7.752256 4.739256 23 C 7.345175 5.140467 5.021248 14.397393 4.310279 24 C 2.448508 6.838679 8.751093 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077615 4.057655 26 C 3.734552 7.966553 9.785666 4.820137 6.773427 27 C 2.820569 6.749416 8.844497 4.820504 5.594705 28 C 4.865310 8.866009 10.773640 3.501919 7.877853 29 C 4.202024 7.785979 9.923289 3.501742 6.886290 30 C 5.056062 8.788655 10.840610 2.586256 7.930880 31 C 6.448529 9.942098 12.019660 1.159566 9.250667 32 H 3.318612 4.916887 5.905592 10.905061 2.132821 33 H 3.018093 2.715259 4.196051 9.464999 2.150613 34 H 3.977922 3.295398 3.911182 11.034239 2.194112 35 H 2.727929 5.317472 7.084602 9.207679 2.809729 36 H 4.013360 5.452003 6.765713 10.959804 2.750794 37 H 3.219159 6.383884 7.831068 10.051006 3.485419 38 H 3.790172 2.022802 4.123732 9.716931 1.926986 39 H 5.191713 3.547280 4.890943 11.394991 2.708223 40 H 7.568752 5.763577 5.187658 15.010987 4.704393 41 H 7.498582 5.172762 5.592536 13.845923 4.699424 42 H 6.386912 3.221634 2.148621 13.041234 3.915788 43 H 3.348711 7.281874 8.626985 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325485 4.891234 45 H 4.094917 8.304016 9.957251 5.620078 7.044827 46 H 2.438958 6.065966 8.218832 5.636973 4.839064 47 H 5.828520 9.780631 11.619442 3.483780 8.844226 48 H 4.828578 7.985695 10.188136 3.483552 7.229988 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803955 2.431744 4.633045 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901946 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544369 6.993956 5.289875 3.574060 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641934 8.275847 6.581941 4.716048 27 C 5.193732 5.855726 7.017951 5.293068 4.109124 28 C 7.334761 7.787346 9.377853 7.640410 5.960100 29 C 6.552104 7.126245 8.283892 6.557435 5.490832 30 C 7.512357 8.003363 9.385773 7.633686 6.287965 31 C 8.884059 9.332890 10.683608 8.931556 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039864 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323698 6.974764 42 H 4.944659 2.859096 3.758294 6.230448 5.516816 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334655 6.773583 8.533622 6.910608 4.843366 46 H 4.539868 5.300252 6.186443 4.506433 3.702116 47 H 8.272125 8.666226 10.353247 8.623475 6.853537 48 H 7.012096 7.590841 8.540843 6.864713 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410792 4.182197 6.836697 4.138299 4.804047 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888028 7.715274 1.466499 9.231356 9.083567 25 C 4.525767 4.135536 7.347485 5.119590 4.766150 26 C 9.090107 9.062554 2.502867 10.451029 10.430056 27 C 8.091979 7.500409 2.474437 9.379321 8.864628 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407845 8.663113 3.750576 10.676633 10.014326 30 C 10.429531 9.877755 4.258802 11.740450 11.245532 31 C 11.772412 11.092395 5.685472 13.067281 12.447999 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631106 5.440121 5.704006 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557750 3.782408 4.045056 5.572970 4.940526 36 H 3.381212 2.936678 5.318397 4.156159 3.786678 37 H 4.560057 4.568750 4.300786 5.513562 5.517196 38 H 3.949288 2.842457 4.895570 4.994730 4.151019 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353317 4.695446 7.065955 4.017538 5.210526 43 H 7.544095 8.250253 2.210294 8.889741 9.512437 44 H 5.393298 4.648488 8.085404 5.858486 5.160682 45 H 9.206256 9.448583 2.733140 10.574172 10.794230 46 H 7.338478 6.552893 2.660272 8.577183 7.901434 47 H 11.206777 11.074436 4.640910 12.568382 12.452182 48 H 9.750479 8.750915 4.615154 10.960839 10.063863 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761439 8.801052 0.000000 24 C 7.896508 2.531827 9.738160 0.000000 25 C 2.087154 7.657219 5.202266 8.122707 0.000000 26 C 8.912057 3.017856 11.033333 1.399103 9.211213 27 C 8.141757 3.764941 9.692267 1.398724 8.032235 28 C 9.995428 4.397586 12.129768 2.417553 10.092153 29 C 9.312767 4.943827 10.918459 2.418304 9.024369 30 C 10.181287 5.202190 12.082165 2.792497 10.010668 31 C 11.436575 6.605410 13.347088 4.219186 11.124012 32 H 4.767346 4.221306 4.829483 5.677520 5.908320 33 H 3.238308 3.780999 6.088313 4.662177 3.880042 34 H 2.642331 4.406377 5.187465 5.937630 4.126722 35 H 6.316112 4.846485 5.701579 4.826160 6.494174 36 H 5.972454 5.788611 4.296658 6.344202 6.424801 37 H 6.863817 4.692739 5.909572 5.329492 7.510079 38 H 3.744415 5.590445 5.040293 5.599653 3.221451 39 H 4.668036 7.182964 3.362981 7.318973 4.213240 40 H 4.590018 8.502954 2.156412 9.959694 5.817718 41 H 5.635120 9.354001 2.137026 9.740808 5.273943 42 H 1.077115 6.822414 4.895916 8.238590 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441064 44 H 3.128030 8.504427 5.727309 8.732712 1.077061 45 H 9.000449 2.719285 11.276692 2.156617 9.517825 46 H 7.565565 4.027280 8.792240 2.139469 7.354105 47 H 10.826330 5.055451 13.115517 3.397027 10.980773 48 H 9.686645 5.882197 11.069703 3.398080 9.185910 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702906 5.016320 6.812741 6.247525 7.052028 34 H 6.926233 6.456386 8.163934 7.768390 8.540118 35 H 6.178327 4.575633 7.103821 5.757331 6.927431 36 H 7.654050 6.268882 8.694928 7.498401 8.630632 37 H 6.517162 5.458853 7.590529 6.699488 7.673556 38 H 6.893255 5.305098 7.759365 6.383475 7.540661 39 H 8.694852 6.926528 9.576437 7.997208 9.270029 40 H 11.122624 10.213095 12.353226 11.537703 12.547848 41 H 11.112817 9.388824 12.037329 10.458801 11.743692 42 H 9.189174 8.637839 10.351418 9.863928 10.662921 43 H 2.908255 4.307752 4.241243 5.305486 5.281393 44 H 9.824022 8.502802 10.603635 9.387273 10.406477 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370300 3.318742 0.000000 34 H 9.910114 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970880 2.478177 4.894820 4.821650 1.768291 38 H 8.713530 4.021779 2.544966 3.482256 3.454439 39 H 10.416538 4.278552 4.487976 4.651808 3.448764 40 H 13.901117 4.516160 6.118425 4.701614 6.455989 41 H 12.881671 5.766113 6.551621 6.204151 5.486880 42 H 11.964185 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154665 4.596279 5.166266 5.904618 44 H 11.432572 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858913 6.894078 6.664674 46 H 4.584586 5.546182 4.578739 5.999453 3.685725 47 H 2.667728 8.937564 7.673785 8.976763 8.131341 48 H 2.667347 8.015277 6.767133 8.330943 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977624 6.181689 5.966466 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206935 6.988942 4.556936 5.337545 4.233908 43 H 6.830301 5.665761 6.565531 8.234422 9.341186 44 H 7.102126 8.264602 3.738328 4.569022 6.585343 45 H 7.989600 6.769730 7.381928 9.192478 11.158723 46 H 5.410888 4.803065 4.450047 5.924895 9.460805 47 H 9.690196 8.521545 8.767026 10.624912 13.251736 48 H 7.718299 7.075648 6.509036 7.981468 11.877597 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468910 0.000000 44 H 5.468208 4.156292 9.291952 0.000000 45 H 11.550363 9.158295 2.244303 10.207741 0.000000 46 H 8.378527 8.120829 4.776523 7.797308 4.282076 47 H 13.082081 11.137495 4.688809 11.499838 2.448288 48 H 10.402329 10.322821 6.323705 9.440811 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009444974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611283481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2328 2221. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000003213 -0.000001928 2 9 0.000000407 -0.000003346 -0.000000806 3 9 0.000000140 0.000000017 -0.000000523 4 8 -0.000000237 0.000001356 0.000000606 5 7 -0.000000615 -0.000001812 0.000003154 6 7 0.000000310 0.000000154 -0.000001340 7 7 -0.000000771 -0.000000118 0.000003640 8 7 -0.000000751 -0.000002357 0.000005078 9 7 -0.000000372 0.000004831 0.000000357 10 6 0.000000070 -0.000000308 0.000000008 11 6 0.000000426 -0.000000652 -0.000001856 12 6 -0.000000084 -0.000001913 0.000001344 13 6 0.000000104 -0.000000181 -0.000000078 14 6 0.000000602 0.000001021 -0.000003081 15 6 0.000000569 -0.000001030 -0.000001813 16 6 0.000000195 -0.000001730 -0.000000491 17 6 -0.000000179 0.000001408 0.000000053 18 6 0.000000246 -0.000000617 -0.000001460 19 6 0.000000222 -0.000001695 -0.000000742 20 6 -0.000000110 0.000001498 0.000000038 21 6 -0.000000810 -0.000002705 0.000003673 22 6 0.000000552 -0.000002552 -0.000001656 23 6 0.000000100 -0.000000061 -0.000000376 24 6 0.000000190 0.000000500 -0.000000987 25 6 -0.000001215 -0.000000456 0.000005318 26 6 0.000000202 -0.000000211 -0.000001044 27 6 -0.000000014 0.000002340 -0.000000553 28 6 0.000000087 0.000000909 -0.000000741 29 6 -0.000000129 0.000003464 -0.000000184 30 6 -0.000000073 0.000002764 -0.000000337 31 6 -0.000000427 0.000003845 0.000000149 32 1 0.000000617 -0.000001814 -0.000002354 33 1 -0.000000217 -0.000001614 0.000001645 34 1 0.000000016 -0.000003168 0.000000807 35 1 0.000000412 0.000002204 -0.000002588 36 1 0.000000596 0.000001332 -0.000003187 37 1 0.000000909 0.000000731 -0.000004423 38 1 -0.000000526 0.000001457 0.000001907 39 1 -0.000000253 0.000002608 0.000000468 40 1 0.000000431 -0.000002913 -0.000001008 41 1 -0.000000232 0.000002761 0.000000250 42 1 -0.000000353 -0.000004199 0.000003031 43 1 0.000000601 -0.000003418 -0.000001669 44 1 -0.000001351 0.000000411 0.000006208 45 1 0.000000403 -0.000001628 -0.000001349 46 1 -0.000000075 0.000002878 -0.000000544 47 1 0.000000139 0.000000344 -0.000000714 48 1 -0.000000351 0.000004877 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000250 RMS 0.000000036 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.23D-11 DEPred=-5.78D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.61858859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00000 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-0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.419998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564385 2.599755 2 9 0 -3.557552 -0.955283 1.729934 3 9 0 -6.923243 -0.957194 -1.512697 4 8 0 -0.782801 0.323081 -1.210251 5 7 0 -2.190542 1.985940 0.815582 6 7 0 1.565207 -1.041314 0.233676 7 7 0 -1.982716 2.729259 -0.292273 8 7 0 -3.806372 3.454619 0.811053 9 7 0 8.667081 0.760926 -1.745551 10 6 0 -1.503989 -0.181544 -0.113310 11 6 0 -0.863009 -1.542949 0.272755 12 6 0 -1.380964 0.814013 1.059716 13 6 0 -2.968601 -0.394072 -0.487072 14 6 0 -0.774518 -2.470690 -0.935630 15 6 0 0.493455 -1.360926 0.887031 16 6 0 -3.929609 -0.773147 0.442983 17 6 0 -3.407207 -0.213284 -1.795956 18 6 0 2.658373 -0.932559 1.061924 19 6 0 -5.260545 -0.969090 0.133831 20 6 0 -4.733944 -0.399396 -2.159470 21 6 0 -3.286339 2.421607 1.449596 22 6 0 2.399052 -1.179732 2.382781 23 6 0 -5.637134 -0.774507 -1.182895 24 6 0 3.955783 -0.572924 0.480540 25 6 0 -2.976768 3.597027 -0.247097 26 6 0 5.120967 -0.528616 1.253761 27 6 0 4.037059 -0.265570 -0.881574 28 6 0 6.333042 -0.185230 0.687653 29 6 0 5.244434 0.078438 -1.459383 30 6 0 6.401132 0.120787 -0.675778 31 6 0 7.651156 0.474106 -1.265733 32 1 0 -1.516324 -1.984645 1.025810 33 1 0 -0.338644 1.115816 1.145247 34 1 0 -1.705255 0.377029 1.998944 35 1 0 -0.101531 -2.047669 -1.677044 36 1 0 -1.756198 -2.607081 -1.386115 37 1 0 -0.393829 -3.444356 -0.632687 38 1 0 -1.026848 1.259187 -1.300704 39 1 0 -2.679460 0.074628 -2.539647 40 1 0 -5.971754 -1.258811 0.891616 41 1 0 -5.066907 -0.258275 -3.176692 42 1 0 -3.653763 1.967960 2.354792 43 1 0 3.073766 -1.158468 3.221048 44 1 0 -3.098782 4.356359 -1.001144 45 1 0 5.086012 -0.768637 2.306814 46 1 0 3.137334 -0.299912 -1.477247 47 1 0 7.227833 -0.154664 1.292043 48 1 0 5.298316 0.314964 -2.512152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518648 4.240064 6.279778 0.000000 5 N 4.941227 3.369800 6.039982 2.975036 0.000000 6 N 2.557699 5.337494 8.666642 3.075652 4.858861 7 N 5.852278 4.488350 6.283962 2.841158 1.350206 8 N 7.008616 4.511484 5.880374 4.799395 2.183562 9 N 9.328480 12.824430 15.686439 9.475153 11.222657 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543393 2.883944 6.361709 2.398242 1.445141 13 C 4.970101 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140889 6.358499 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210181 1.351978 3.580559 3.719852 3.282644 17 C 6.197019 3.606254 3.605018 2.741941 3.624499 18 C 2.533469 6.251758 9.921525 4.310579 5.664831 19 C 6.520939 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101265 2.349997 4.127290 4.583629 21 C 5.785909 3.399343 5.780878 4.212636 1.338862 22 C 1.710312 5.996475 10.105912 5.029166 5.791542 23 C 7.462319 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626099 11.066792 5.110360 6.666135 25 C 6.972034 4.996948 6.157706 4.057078 2.083995 26 C 4.692374 8.702039 12.365273 6.453776 7.744234 27 C 4.963141 8.060632 11.000222 4.866784 6.836128 28 C 6.063411 9.975128 13.459813 7.382116 8.796694 29 C 6.277317 9.418878 12.211787 6.037340 8.005804 30 C 6.748412 10.301493 13.394083 7.206627 8.917388 31 C 8.171193 11.689838 14.646595 8.435491 10.172342 32 H 2.788438 2.392067 6.060896 3.296002 4.032904 33 H 3.236840 3.872038 7.397229 2.524694 2.072516 34 H 3.184705 2.297482 6.429555 3.339576 2.055346 35 H 4.386815 4.974423 6.910276 2.510473 5.181424 36 H 4.820693 3.960186 5.425543 3.092616 5.111944 37 H 3.909460 4.667612 7.042275 3.831247 5.900320 38 H 5.131449 4.526931 6.302759 0.971616 2.522106 39 H 6.390515 4.478960 4.486533 2.329451 3.892264 40 H 6.938970 2.573574 2.603272 5.817686 4.983148 41 H 8.298902 5.180632 2.589083 4.749571 5.408163 42 H 5.648177 2.990829 5.848376 4.863906 2.123795 43 H 2.442502 6.799932 11.062959 6.058424 6.586844 44 H 7.925260 5.990225 6.566737 4.655623 3.121582 45 H 4.421346 8.664804 12.603430 6.928533 7.922103 46 H 4.892420 7.452316 10.082088 3.978299 6.234456 47 H 6.760324 10.823921 14.448654 8.405949 9.670315 48 H 7.097914 9.901274 12.328172 6.218923 8.363550 6 7 8 9 10 6 N 0.000000 7 N 5.203999 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589600 10.927238 13.014578 0.000000 10 C 3.206176 2.955331 4.401942 10.344231 0.000000 11 C 2.479798 4.452501 5.824846 10.010196 1.553487 12 C 3.578338 2.420361 3.594055 10.432428 1.543457 13 C 4.636142 3.281023 4.147217 11.760395 1.526419 14 C 2.980722 5.377092 6.881303 10.012148 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526144 16 C 5.505336 4.074045 4.245547 12.877099 2.557947 17 C 5.434145 3.598443 4.517670 12.113631 2.540579 18 C 1.375804 6.064856 7.816854 6.845026 4.389813 19 C 6.826864 4.960193 4.705576 14.159937 3.846170 20 C 6.768937 4.565541 4.953567 13.457531 3.829731 21 C 6.083402 2.197314 1.321092 12.484033 3.520773 22 C 2.309352 6.452598 7.902836 7.752256 4.739259 23 C 7.345173 5.140462 5.021257 14.397385 4.310279 24 C 2.448507 6.838672 8.751080 5.378751 5.505901 25 C 6.509599 1.320303 1.352112 12.077584 4.057656 26 C 3.734550 7.966574 9.785680 4.820137 6.773432 27 C 2.820569 6.749368 8.844445 4.820504 5.594685 28 C 4.865308 8.866021 10.773646 3.501918 7.877855 29 C 4.202023 7.785929 9.923234 3.501742 6.886269 30 C 5.056061 8.788635 10.840583 2.586256 7.930870 31 C 6.448527 9.942074 12.019628 1.159566 9.250656 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018082 2.715261 4.196049 9.464974 2.150613 34 H 3.977912 3.295398 3.911181 11.034218 2.194112 35 H 2.727933 5.317470 7.084606 9.207684 2.809729 36 H 4.013362 5.452002 6.765720 10.959809 2.750795 37 H 3.219164 6.383883 7.831072 10.051017 3.485419 38 H 3.790168 2.022802 4.123735 9.716914 1.926986 39 H 5.191709 3.547282 4.890958 11.394981 2.708223 40 H 7.568750 5.763569 5.187657 15.010979 4.704393 41 H 7.498579 5.172761 5.592552 13.845915 4.699423 42 H 6.386901 3.221634 2.148621 13.041201 3.915792 43 H 3.348711 7.281886 8.626989 7.722458 5.747013 44 H 7.239644 2.096558 2.144267 12.325454 4.891235 45 H 4.094915 8.304063 9.957294 5.620078 7.044842 46 H 2.438958 6.065884 8.218751 5.636973 4.839030 47 H 5.828518 9.780659 11.619465 3.483779 8.844233 48 H 4.828578 7.985620 10.188056 3.483552 7.229960 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838857 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659986 4.400769 5.861075 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850051 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432155 5.994423 5.376883 22 C 3.901946 4.473705 6.137183 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919846 5.544359 6.993951 5.289878 3.574059 25 C 5.581896 3.464031 3.998315 6.491623 6.157108 26 C 6.148107 6.641944 8.275851 6.581932 4.716047 27 C 5.193731 5.855688 7.017935 5.293085 4.109123 28 C 7.334759 7.787349 9.377854 7.640404 5.960099 29 C 6.552103 7.126207 8.283875 6.557450 5.490831 30 C 7.512355 8.003345 9.385765 7.633690 6.287964 31 C 8.884057 9.332869 10.683599 8.931561 7.696390 32 H 1.090417 2.802135 2.632080 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169299 2.625512 34 H 2.715773 1.085481 2.893254 4.193745 3.015155 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727178 38 H 3.217854 2.427995 2.676876 3.756186 3.736643 39 H 3.718286 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039862 3.415770 5.640811 6.466018 41 H 5.587649 5.716916 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758302 6.230453 5.516812 43 H 4.933403 5.329790 7.130544 5.814567 3.485201 44 H 6.436096 4.443676 4.779938 7.212149 7.011185 45 H 6.334652 6.773612 8.533633 6.910589 4.843363 46 H 4.539867 5.300192 6.186417 4.506464 3.702115 47 H 8.272123 8.666240 10.353252 8.623464 6.853535 48 H 7.012095 7.590789 8.540820 6.864737 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410794 4.182208 6.836690 4.138303 4.804058 22 C 6.631748 7.218622 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888024 7.715270 1.466499 9.231352 9.083564 25 C 4.525764 4.135542 7.347482 5.119586 4.766155 26 C 9.090110 9.062558 2.502867 10.451032 10.430059 27 C 8.091964 7.500394 2.474436 9.379308 8.864616 28 C 10.282389 10.051942 3.768524 11.633246 11.429355 29 C 9.407830 8.663098 3.750575 10.676621 10.014313 30 C 10.429523 9.877748 4.258802 11.740443 11.245526 31 C 11.772403 11.092386 5.685471 13.067273 12.447991 32 H 2.762492 3.830865 4.305379 3.980725 4.797093 33 H 4.117814 4.453455 3.631101 5.440120 5.704006 34 H 2.948164 4.200759 4.651266 4.234474 5.202711 35 H 4.557752 3.782407 4.045057 5.572973 4.940525 36 H 3.381217 2.936676 5.318398 4.156164 3.786677 37 H 4.560062 4.568749 4.300787 5.513567 5.517195 38 H 3.949285 2.842455 4.895572 4.994727 4.151017 39 H 3.343304 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353323 4.695458 7.065945 4.017547 5.210540 43 H 7.544096 8.250255 2.210294 8.889742 9.512439 44 H 5.393293 4.648493 8.085403 5.858481 5.160686 45 H 9.206265 9.448593 2.733140 10.574180 10.794238 46 H 7.338455 6.552869 2.660271 8.577164 7.901414 47 H 11.206782 11.074441 4.640910 12.568387 12.452187 48 H 9.750458 8.750892 4.615153 10.960820 10.063844 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761447 8.801052 0.000000 24 C 7.896494 2.531827 9.738157 0.000000 25 C 2.087154 7.657226 5.202266 8.122697 0.000000 26 C 8.912069 3.017857 11.033336 1.399102 9.211233 27 C 8.141709 3.764939 9.692255 1.398723 8.032183 28 C 9.995431 4.397587 12.129769 2.417552 10.092164 29 C 9.312716 4.943825 10.918446 2.418304 9.024315 30 C 10.181261 5.202190 12.082159 2.792497 10.010645 31 C 11.436545 6.605409 13.347080 4.219185 11.123984 32 H 4.767348 4.221306 4.829481 5.677520 5.908321 33 H 3.238306 3.781006 6.088313 4.662165 3.880042 34 H 2.642330 4.406378 5.187466 5.937618 4.126722 35 H 6.316115 4.846484 5.701581 4.826162 6.494176 36 H 5.972461 5.788609 4.296660 6.344204 6.424804 37 H 6.863820 4.692734 5.909574 5.329496 7.510081 38 H 3.744418 5.590454 5.040290 5.599650 3.221454 39 H 4.668048 7.182966 3.362981 7.318969 4.213250 40 H 4.590019 8.502954 2.156413 9.959690 5.817712 41 H 5.635133 9.354002 2.137026 9.740805 5.273951 42 H 1.077114 6.822412 4.895928 8.238574 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441073 44 H 3.128030 8.504436 5.727307 8.732703 1.077061 45 H 9.000486 2.719288 11.276700 2.156617 9.517873 46 H 7.565491 4.027277 8.792222 2.139469 7.354022 47 H 10.826348 5.055453 13.115521 3.397026 10.980802 48 H 9.686573 5.882195 11.069686 3.398080 9.185827 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702919 5.016274 6.812745 6.247480 7.052006 34 H 6.926240 6.456352 8.163935 7.768356 8.540100 35 H 6.178319 4.575650 7.103816 5.757347 6.927435 36 H 7.654042 6.268896 8.694922 7.498415 8.630635 37 H 6.517147 5.458882 7.590520 6.699516 7.673565 38 H 6.893270 5.305064 7.759374 6.383441 7.540648 39 H 8.694856 6.926512 9.576439 7.997192 9.270021 40 H 11.122626 10.213083 12.353226 11.537691 12.547842 41 H 11.112820 9.388813 12.037330 10.458789 11.743686 42 H 9.189181 8.637792 10.351417 9.863880 10.662894 43 H 2.908258 4.307750 4.241245 5.305485 5.281393 44 H 9.824045 8.502749 10.603648 9.387217 10.406454 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370276 3.318743 0.000000 34 H 9.910094 2.561287 1.772634 0.000000 35 H 8.162884 3.051399 4.246079 4.686574 0.000000 36 H 9.899824 2.502468 4.719874 4.512885 1.770736 37 H 8.970891 2.478177 4.894819 4.821649 1.768291 38 H 8.713514 4.021779 2.544967 3.482257 3.454438 39 H 10.416529 4.278549 4.487978 4.651810 3.448760 40 H 13.901110 4.516160 6.118424 4.701613 6.455992 41 H 12.881664 5.766109 6.551622 6.204154 5.486878 42 H 11.964154 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596287 5.166268 5.904617 44 H 11.432544 6.842591 4.767230 5.174700 7.102952 45 H 4.570281 6.834508 5.858950 6.894102 6.664657 46 H 4.584586 5.546184 4.578666 5.999402 3.685759 47 H 2.667728 8.937561 7.673802 8.976774 8.131330 48 H 2.667347 8.015280 6.767071 8.330897 5.952965 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061799 4.609105 2.381027 0.000000 40 H 4.977631 6.181695 5.966463 4.938707 0.000000 41 H 4.436649 6.201671 4.705752 2.493301 4.286134 42 H 6.206943 6.988946 4.556938 5.337557 4.233914 43 H 6.830298 5.665754 6.565541 8.234424 9.341186 44 H 7.102129 8.264604 3.738331 4.569031 6.585336 45 H 7.989583 6.769697 7.381959 9.192489 11.158730 46 H 5.410914 4.803116 4.449985 5.924869 9.460787 47 H 9.690185 8.521525 8.767045 10.624918 13.251739 48 H 7.718321 7.075690 6.508984 7.981443 11.877580 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392881 7.468908 0.000000 44 H 5.468214 4.156292 9.291963 0.000000 45 H 11.550371 9.158326 2.244310 10.207793 0.000000 46 H 8.378509 8.120761 4.776519 7.797222 4.282076 47 H 13.082086 11.137509 4.688812 11.499871 2.448289 48 H 10.402311 10.322755 6.323702 9.440724 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4013316403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3615154931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000741 -0.000003343 -0.000002111 2 9 0.000000395 -0.000003327 -0.000000862 3 9 0.000000086 0.000000005 -0.000000525 4 8 -0.000000227 0.000001384 0.000000667 5 7 -0.000000425 -0.000001667 0.000002872 6 7 0.000000232 0.000000079 -0.000001439 7 7 -0.000000906 -0.000000270 0.000004198 8 7 -0.000001195 -0.000002093 0.000005048 9 7 -0.000000405 0.000004816 0.000000369 10 6 -0.000000041 -0.000000263 0.000000026 11 6 0.000000447 -0.000000579 -0.000001831 12 6 -0.000000263 -0.000001722 0.000001322 13 6 -0.000000036 -0.000000257 -0.000000172 14 6 0.000000605 0.000001011 -0.000003108 15 6 0.000000310 -0.000001007 -0.000001675 16 6 0.000000274 -0.000001735 -0.000000598 17 6 -0.000000075 0.000001401 0.000000249 18 6 0.000000424 -0.000000708 -0.000001224 19 6 0.000000334 -0.000001708 -0.000000624 20 6 -0.000000094 0.000001515 0.000000009 21 6 -0.000000391 -0.000003011 0.000003607 22 6 0.000000497 -0.000002399 -0.000001629 23 6 0.000000061 -0.000000056 -0.000000423 24 6 0.000000181 0.000000479 -0.000000972 25 6 -0.000000937 -0.000000566 0.000005120 26 6 0.000000299 -0.000000175 -0.000001005 27 6 -0.000000027 0.000002335 -0.000000660 28 6 0.000000093 0.000000914 -0.000000658 29 6 -0.000000186 0.000003441 -0.000000258 30 6 -0.000000122 0.000002736 -0.000000271 31 6 -0.000000261 0.000003896 0.000000074 32 1 0.000000660 -0.000001806 -0.000002403 33 1 -0.000000281 -0.000001642 0.000001652 34 1 0.000000069 -0.000003147 0.000000756 35 1 0.000000414 0.000002191 -0.000002585 36 1 0.000000609 0.000001339 -0.000003180 37 1 0.000000908 0.000000719 -0.000004422 38 1 -0.000000488 0.000001413 0.000001896 39 1 -0.000000301 0.000002599 0.000000480 40 1 0.000000394 -0.000002924 -0.000001016 41 1 -0.000000246 0.000002768 0.000000226 42 1 -0.000000403 -0.000004189 0.000003134 43 1 0.000000584 -0.000003392 -0.000001699 44 1 -0.000001396 0.000000460 0.000006203 45 1 0.000000398 -0.000001596 -0.000001345 46 1 -0.000000074 0.000002855 -0.000000556 47 1 0.000000111 0.000000372 -0.000000726 48 1 -0.000000344 0.000004854 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 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 0.000000219 RMS 0.000000038 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.32D-11 DEPred=-8.42D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.52653865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.445764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564374 2.599749 2 9 0 -3.557552 -0.955308 1.729927 3 9 0 -6.923242 -0.957194 -1.512707 4 8 0 -0.782803 0.323100 -1.210241 5 7 0 -2.190553 1.985938 0.815602 6 7 0 1.565211 -1.041312 0.233669 7 7 0 -1.982723 2.729269 -0.292243 8 7 0 -3.806396 3.454603 0.811072 9 7 0 8.667098 0.760887 -1.745556 10 6 0 -1.503991 -0.181537 -0.113306 11 6 0 -0.863007 -1.542943 0.272747 12 6 0 -1.380973 0.814011 1.059729 13 6 0 -2.968602 -0.394067 -0.487072 14 6 0 -0.774513 -2.470673 -0.935645 15 6 0 0.493458 -1.360920 0.887024 16 6 0 -3.929610 -0.773158 0.442977 17 6 0 -3.407208 -0.213263 -1.795954 18 6 0 2.658376 -0.932554 1.061919 19 6 0 -5.260544 -0.969103 0.133823 20 6 0 -4.733945 -0.399377 -2.159471 21 6 0 -3.286360 2.421589 1.449610 22 6 0 2.399052 -1.179718 2.382775 23 6 0 -5.637133 -0.774505 -1.182901 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976781 3.597028 -0.247068 26 6 0 5.120960 -0.528554 1.253771 27 6 0 4.037080 -0.265640 -0.881594 28 6 0 6.333037 -0.185178 0.687663 29 6 0 5.244458 0.078357 -1.459403 30 6 0 6.401143 0.120767 -0.675784 31 6 0 7.651170 0.474076 -1.265738 32 1 0 -1.516319 -1.984648 1.025799 33 1 0 -0.338653 1.115816 1.145265 34 1 0 -1.705264 0.377018 1.998952 35 1 0 -0.101527 -2.047644 -1.677057 36 1 0 -1.756193 -2.607062 -1.386131 37 1 0 -0.393822 -3.444340 -0.632711 38 1 0 -1.026850 1.259208 -1.300685 39 1 0 -2.679463 0.074661 -2.539641 40 1 0 -5.971753 -1.258838 0.891603 41 1 0 -5.066907 -0.258244 -3.176691 42 1 0 -3.653788 1.967932 2.354799 43 1 0 3.073765 -1.158453 3.221044 44 1 0 -3.098794 4.356367 -1.001109 45 1 0 5.085993 -0.768515 2.306837 46 1 0 3.137365 -0.300029 -1.477280 47 1 0 7.227819 -0.154563 1.292065 48 1 0 5.298352 0.314827 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941214 3.369808 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075657 4.858874 7 N 5.852262 4.488359 6.283969 2.841158 1.350206 8 N 7.008606 4.511488 5.880359 4.799389 2.183563 9 N 9.328481 12.824444 15.686450 9.475170 11.222694 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344871 2.384911 3.809209 12 C 3.543381 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977127 4.290743 16 C 5.210178 1.351978 3.580559 3.719853 3.282649 17 C 6.197016 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251761 9.921527 4.310579 5.664837 19 C 6.520938 2.334078 2.340035 4.850409 4.315315 20 C 7.351552 4.101265 2.349997 4.127291 4.583626 21 C 5.785899 3.399346 5.780866 4.212631 1.338862 22 C 1.710311 5.996474 10.105912 5.029158 5.791535 23 C 7.462318 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626105 11.066796 5.110365 6.666150 25 C 6.972020 4.996956 6.157705 4.057074 2.083995 26 C 4.692373 8.702035 12.365271 6.453765 7.744216 27 C 4.963142 8.060652 11.000236 4.866815 6.836190 28 C 6.063411 9.975128 13.459813 7.382111 8.796687 29 C 6.277319 9.418899 12.211802 6.037371 8.005866 30 C 6.748412 10.301504 13.394091 7.206640 8.917418 31 C 8.171193 11.689851 14.646604 8.435507 10.172376 32 H 2.788440 2.392063 6.060898 3.296001 4.032906 33 H 3.236823 3.872040 7.397229 2.524694 2.072516 34 H 3.184696 2.297485 6.429554 3.339575 2.055346 35 H 4.386819 4.974419 6.910274 2.510474 5.181425 36 H 4.820698 3.960178 5.425540 3.092616 5.111942 37 H 3.909471 4.667604 7.042273 3.831247 5.900320 38 H 5.131435 4.526935 6.302763 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892258 40 H 6.938969 2.573574 2.603272 5.817686 4.983154 41 H 8.298901 5.180632 2.589083 4.749572 5.408158 42 H 5.648172 2.990829 5.848358 4.863902 2.123796 43 H 2.442501 6.799931 11.062958 6.058416 6.586834 44 H 7.925245 5.990234 6.566739 4.655620 3.121582 45 H 4.421345 8.664790 12.603422 6.928509 7.922052 46 H 4.892424 7.452347 10.082109 3.978356 6.234554 47 H 6.760322 10.823915 14.448649 8.405936 9.670289 48 H 7.097916 9.901303 12.328193 6.218969 8.363640 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927274 13.014626 0.000000 10 C 3.206183 2.955333 4.401937 10.344247 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578351 2.420361 3.594055 10.432457 1.543457 13 C 4.636146 3.281028 4.147208 11.760409 1.526419 14 C 2.980717 5.377094 6.881296 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074054 4.245543 12.877112 2.557947 17 C 5.434150 3.598444 4.517652 12.113644 2.540580 18 C 1.375804 6.064858 7.816863 6.845027 4.389815 19 C 6.826867 4.960202 4.705570 14.159948 3.846170 20 C 6.768940 4.565543 4.953547 13.457543 3.829731 21 C 6.083415 2.197314 1.321092 12.484077 3.520768 22 C 2.309352 6.452585 7.902833 7.752256 4.739255 23 C 7.345176 5.140469 5.021243 14.397396 4.310279 24 C 2.448508 6.838683 8.751099 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077627 4.057654 26 C 3.734553 7.966548 9.785663 4.820137 6.773426 27 C 2.820570 6.749433 8.844515 4.820504 5.594712 28 C 4.865310 8.866007 10.773641 3.501919 7.877854 29 C 4.202024 7.785996 9.923308 3.501742 6.886297 30 C 5.056063 8.788663 10.840621 2.586256 7.930884 31 C 6.448529 9.942107 12.019672 1.159567 9.250671 32 H 3.318611 4.916888 5.905591 10.905061 2.132821 33 H 3.018097 2.715258 4.196051 9.465008 2.150614 34 H 3.977926 3.295398 3.911182 11.034246 2.194112 35 H 2.727928 5.317472 7.084600 9.207677 2.809729 36 H 4.013358 5.452004 6.765709 10.959802 2.750794 37 H 3.219156 6.383884 7.831065 10.051002 3.485419 38 H 3.790173 2.022802 4.123730 9.716937 1.926986 39 H 5.191714 3.547279 4.890937 11.394995 2.708223 40 H 7.568752 5.763579 5.187656 15.010991 4.704393 41 H 7.498583 5.172762 5.592528 13.845926 4.699424 42 H 6.386916 3.221634 2.148621 13.041246 3.915786 43 H 3.348711 7.281871 8.626985 7.722458 5.747008 44 H 7.239652 2.096558 2.144267 12.325498 4.891233 45 H 4.094918 8.304003 9.957240 5.620078 7.044823 46 H 2.438958 6.065992 8.218858 5.636973 4.839075 47 H 5.828521 9.780624 11.619438 3.483780 8.844224 48 H 4.828578 7.985720 10.188163 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483990 17 C 3.538436 3.649088 1.392205 3.573110 4.871414 18 C 3.659987 4.400776 5.861077 4.259202 2.213811 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376886 22 C 3.901946 4.473700 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497124 24 C 4.919848 5.544373 6.993957 5.289874 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148110 6.641932 8.275847 6.581943 4.716049 27 C 5.193732 5.855739 7.017957 5.293063 4.109124 28 C 7.334762 7.787346 9.377853 7.640412 5.960101 29 C 6.552105 7.126257 8.283898 6.557430 5.490832 30 C 7.512358 8.003369 9.385776 7.633684 6.287966 31 C 8.884060 9.332897 10.683612 8.931554 7.696392 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015160 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736639 39 H 3.718290 3.897201 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640805 6.466018 41 H 5.587652 5.716913 3.413998 5.323699 6.974764 42 H 4.944657 2.859096 3.758291 6.230446 5.516816 43 H 4.933402 5.329783 7.130541 5.814570 3.485201 44 H 6.436094 4.443675 4.779938 7.212146 7.011183 45 H 6.334656 6.773575 8.533619 6.910613 4.843366 46 H 4.539868 5.300271 6.186452 4.506424 3.702117 47 H 8.272126 8.666222 10.353245 8.623478 6.853537 48 H 7.012097 7.590858 8.540851 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410790 4.182193 6.836700 4.138296 4.804041 22 C 6.631747 7.218619 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715275 1.466499 9.231357 9.083568 25 C 4.525768 4.135533 7.347486 5.119591 4.766147 26 C 9.090106 9.062554 2.502867 10.451028 10.430055 27 C 8.091984 7.500414 2.474437 9.379325 8.864633 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407850 8.663119 3.750576 10.676638 10.014331 30 C 10.429534 9.877758 4.258803 11.740453 11.245535 31 C 11.772416 11.092398 5.685472 13.067284 12.448002 32 H 2.762491 3.830869 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631109 5.440121 5.704005 34 H 2.948165 4.200757 4.651275 4.234474 5.202708 35 H 4.557749 3.782409 4.045056 5.572970 4.940526 36 H 3.381210 2.936678 5.318397 4.156158 3.786679 37 H 4.560056 4.568751 4.300786 5.513561 5.517197 38 H 3.949289 2.842458 4.895570 4.994732 4.151020 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353314 4.695441 7.065958 4.017534 5.210520 43 H 7.544094 8.250252 2.210294 8.889741 9.512437 44 H 5.393299 4.648485 8.085405 5.858487 5.160680 45 H 9.206253 9.448580 2.733140 10.574170 10.794227 46 H 7.338485 6.552901 2.660272 8.577190 7.901441 47 H 11.206775 11.074435 4.640910 12.568381 12.452181 48 H 9.750486 8.750923 4.615154 10.960845 10.063870 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761435 8.801052 0.000000 24 C 7.896514 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202265 8.122711 0.000000 26 C 8.912055 3.017855 11.033333 1.399103 9.211209 27 C 8.141774 3.764941 9.692271 1.398724 8.032252 28 C 9.995429 4.397585 12.129769 2.417553 10.092152 29 C 9.312784 4.943827 10.918463 2.418304 9.024388 30 C 10.181296 5.202190 12.082167 2.792497 10.010677 31 C 11.436586 6.605410 13.347090 4.219186 11.124023 32 H 4.767346 4.221306 4.829483 5.677521 5.908320 33 H 3.238309 3.780997 6.088313 4.662182 3.880042 34 H 2.642331 4.406377 5.187464 5.937634 4.126722 35 H 6.316110 4.846486 5.701579 4.826159 6.494173 36 H 5.972451 5.788612 4.296657 6.344201 6.424799 37 H 6.863816 4.692741 5.909572 5.329490 7.510078 38 H 3.744414 5.590442 5.040294 5.599655 3.221451 39 H 4.668032 7.182963 3.362981 7.318974 4.213236 40 H 4.590016 8.502954 2.156412 9.959695 5.817719 41 H 5.635115 9.354001 2.137026 9.740809 5.273940 42 H 1.077115 6.822415 4.895911 8.238596 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441061 44 H 3.128030 8.504424 5.727308 8.732716 1.077061 45 H 9.000439 2.719285 11.276690 2.156618 9.517811 46 H 7.565589 4.027280 8.792246 2.139469 7.354132 47 H 10.826326 5.055450 13.115516 3.397027 10.980766 48 H 9.686668 5.882197 11.069710 3.398080 9.185937 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702903 5.016336 6.812741 6.247540 7.052035 34 H 6.926232 6.456397 8.163935 7.768401 8.540124 35 H 6.178330 4.575627 7.103823 5.757326 6.927429 36 H 7.654052 6.268877 8.694929 7.498397 8.630630 37 H 6.517166 5.458843 7.590531 6.699479 7.673552 38 H 6.893251 5.305109 7.759363 6.383487 7.540665 39 H 8.694851 6.926533 9.576438 7.997214 9.270032 40 H 11.122624 10.213099 12.353226 11.537707 12.547851 41 H 11.112817 9.388829 12.037330 10.458806 11.743695 42 H 9.189173 8.637854 10.351420 9.863945 10.662930 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824017 8.502819 10.603633 9.387293 10.406487 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370308 3.318742 0.000000 34 H 9.910121 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512883 1.770736 37 H 8.970876 2.478177 4.894821 4.821650 1.768291 38 H 8.713535 4.021779 2.544965 3.482256 3.454439 39 H 10.416542 4.278554 4.487976 4.651807 3.448766 40 H 13.901120 4.516159 6.118426 4.701614 6.455987 41 H 12.881674 5.766114 6.551621 6.204151 5.486881 42 H 11.964196 4.685925 3.630315 2.540547 6.708149 43 H 6.614303 5.154665 4.596276 5.166265 5.904619 44 H 11.432583 6.842591 4.767229 5.174700 7.102948 45 H 4.570280 6.834513 5.858903 6.894071 6.664679 46 H 4.584586 5.546181 4.578762 5.999470 3.685714 47 H 2.667728 8.937564 7.673781 8.976761 8.131344 48 H 2.667347 8.015277 6.767153 8.330958 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061806 4.609111 2.381027 0.000000 40 H 4.977623 6.181688 5.966468 4.938707 0.000000 41 H 4.436652 6.201675 4.705754 2.493301 4.286134 42 H 6.206932 6.988940 4.556935 5.337539 4.233904 43 H 6.830302 5.665763 6.565528 8.234421 9.341186 44 H 7.102124 8.264601 3.738328 4.569018 6.585345 45 H 7.989605 6.769739 7.381919 9.192475 11.158721 46 H 5.410880 4.803048 4.450067 5.924904 9.460811 47 H 9.690199 8.521550 8.767021 10.624911 13.251735 48 H 7.718292 7.075635 6.509053 7.981476 11.877603 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392879 7.468911 0.000000 44 H 5.468204 4.156292 9.291949 0.000000 45 H 11.550361 9.158287 2.244301 10.207726 0.000000 46 H 8.378534 8.120852 4.776524 7.797336 4.282076 47 H 13.082080 11.137493 4.688807 11.499830 2.448288 48 H 10.402336 10.322843 6.323705 9.440840 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008278152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610116637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003104 -0.000001962 2 9 0.000000403 -0.000003349 -0.000000796 3 9 0.000000107 0.000000013 -0.000000536 4 8 -0.000000254 0.000001415 0.000000608 5 7 -0.000000629 -0.000001707 0.000002931 6 7 0.000000320 0.000000212 -0.000001375 7 7 -0.000000814 -0.000000130 0.000003894 8 7 -0.000000752 -0.000002083 0.000005163 9 7 -0.000000429 0.000004817 0.000000386 10 6 0.000000034 -0.000000312 0.000000043 11 6 0.000000451 -0.000000644 -0.000001846 12 6 -0.000000092 -0.000001843 0.000001370 13 6 0.000000092 -0.000000186 -0.000000109 14 6 0.000000591 0.000001012 -0.000003065 15 6 0.000000543 -0.000001149 -0.000001763 16 6 0.000000272 -0.000001706 -0.000000533 17 6 -0.000000146 0.000001402 0.000000122 18 6 0.000000313 -0.000000566 -0.000001410 19 6 0.000000177 -0.000001705 -0.000000741 20 6 -0.000000099 0.000001500 0.000000019 21 6 -0.000000689 -0.000002957 0.000003686 22 6 0.000000544 -0.000002632 -0.000001693 23 6 0.000000131 -0.000000057 -0.000000360 24 6 0.000000155 0.000000513 -0.000001007 25 6 -0.000001190 -0.000000641 0.000005107 26 6 0.000000192 -0.000000215 -0.000001059 27 6 -0.000000043 0.000002325 -0.000000499 28 6 0.000000068 0.000000893 -0.000000681 29 6 -0.000000200 0.000003456 -0.000000226 30 6 -0.000000146 0.000002733 -0.000000250 31 6 -0.000000198 0.000003908 0.000000033 32 1 0.000000626 -0.000001810 -0.000002358 33 1 -0.000000234 -0.000001631 0.000001649 34 1 0.000000022 -0.000003178 0.000000808 35 1 0.000000414 0.000002207 -0.000002597 36 1 0.000000596 0.000001327 -0.000003192 37 1 0.000000913 0.000000722 -0.000004427 38 1 -0.000000512 0.000001427 0.000001895 39 1 -0.000000264 0.000002608 0.000000462 40 1 0.000000432 -0.000002914 -0.000001003 41 1 -0.000000236 0.000002760 0.000000253 42 1 -0.000000403 -0.000004211 0.000003052 43 1 0.000000606 -0.000003432 -0.000001680 44 1 -0.000001368 0.000000432 0.000006222 45 1 0.000000397 -0.000001623 -0.000001343 46 1 -0.000000081 0.000002873 -0.000000551 47 1 0.000000149 0.000000353 -0.000000718 48 1 -0.000000341 0.000004879 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 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 0.000000115 RMS 0.000000029 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.82D-11 DEPred=-1.45D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.97090949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 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0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.389922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564383 2.599753 2 9 0 -3.557551 -0.955291 1.729932 3 9 0 -6.923243 -0.957193 -1.512700 4 8 0 -0.782802 0.323086 -1.210249 5 7 0 -2.190545 1.985939 0.815588 6 7 0 1.565208 -1.041313 0.233673 7 7 0 -1.982719 2.729261 -0.292265 8 7 0 -3.806377 3.454616 0.811062 9 7 0 8.667086 0.760916 -1.745552 10 6 0 -1.503990 -0.181542 -0.113309 11 6 0 -0.863009 -1.542947 0.272751 12 6 0 -1.380967 0.814012 1.059720 13 6 0 -2.968601 -0.394070 -0.487073 14 6 0 -0.774517 -2.470685 -0.935636 15 6 0 0.493456 -1.360925 0.887028 16 6 0 -3.929609 -0.773151 0.442981 17 6 0 -3.407207 -0.213277 -1.795956 18 6 0 2.658374 -0.932558 1.061922 19 6 0 -5.260545 -0.969094 0.133829 20 6 0 -4.733945 -0.399390 -2.159470 21 6 0 -3.286343 2.421602 1.449602 22 6 0 2.399052 -1.179730 2.382778 23 6 0 -5.637134 -0.774506 -1.182896 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976771 3.597027 -0.247088 26 6 0 5.120964 -0.528593 1.253765 27 6 0 4.037066 -0.265595 -0.881581 28 6 0 6.333039 -0.185209 0.687657 29 6 0 5.244442 0.078410 -1.459390 30 6 0 6.401135 0.120782 -0.675780 31 6 0 7.651161 0.474098 -1.265734 32 1 0 -1.516323 -1.984647 1.025806 33 1 0 -0.338646 1.115815 1.145252 34 1 0 -1.705257 0.377025 1.998946 35 1 0 -0.101530 -2.047661 -1.677049 36 1 0 -1.756196 -2.607076 -1.386121 37 1 0 -0.393827 -3.444351 -0.632696 38 1 0 -1.026850 1.259193 -1.300699 39 1 0 -2.679461 0.074638 -2.539646 40 1 0 -5.971754 -1.258819 0.891612 41 1 0 -5.066908 -0.258265 -3.176691 42 1 0 -3.653767 1.967953 2.354797 43 1 0 3.073765 -1.158467 3.221046 44 1 0 -3.098785 4.356361 -1.001133 45 1 0 5.086005 -0.768592 2.306823 46 1 0 3.137345 -0.299954 -1.477259 47 1 0 7.227827 -0.154626 1.292052 48 1 0 5.298329 0.314916 -2.512163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518645 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666643 3.075654 4.858864 7 N 5.852273 4.488352 6.283963 2.841157 1.350206 8 N 7.008613 4.511487 5.880373 4.799394 2.183562 9 N 9.328481 12.824434 15.686443 9.475158 11.222668 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954058 4.140888 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210179 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310579 5.664832 19 C 6.520938 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785905 3.399345 5.780877 4.212635 1.338862 22 C 1.710312 5.996474 10.105912 5.029164 5.791541 23 C 7.462319 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626100 11.066793 5.110362 6.666139 25 C 6.972030 4.996950 6.157706 4.057076 2.083995 26 C 4.692373 8.702036 12.365272 6.453772 7.744226 27 C 4.963141 8.060638 11.000227 4.866795 6.836148 28 C 6.063411 9.975126 13.459813 7.382114 8.796689 29 C 6.277317 9.418885 12.211793 6.037351 8.005824 30 C 6.748412 10.301496 13.394086 7.206631 8.917396 31 C 8.171193 11.689841 14.646598 8.435497 10.172351 32 H 2.788438 2.392066 6.060896 3.296002 4.032905 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429554 3.339576 2.055346 35 H 4.386816 4.974422 6.910275 2.510474 5.181424 36 H 4.820694 3.960184 5.425542 3.092617 5.111944 37 H 3.909463 4.667610 7.042275 3.831247 5.900320 38 H 5.131445 4.526932 6.302759 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938969 2.573574 2.603272 5.817686 4.983149 41 H 8.298901 5.180632 2.589083 4.749571 5.408161 42 H 5.648175 2.990831 5.848375 4.863906 2.123796 43 H 2.442502 6.799931 11.062958 6.058423 6.586842 44 H 7.925255 5.990228 6.566738 4.655622 3.121582 45 H 4.421346 8.664798 12.603427 6.928524 7.922083 46 H 4.892422 7.452327 10.082096 3.978319 6.234490 47 H 6.760323 10.823918 14.448652 8.405944 9.670303 48 H 7.097915 9.901283 12.328180 6.218939 8.363580 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028561 2.251488 0.000000 9 N 7.589600 10.927249 13.014591 0.000000 10 C 3.206178 2.955331 4.401942 10.344236 0.000000 11 C 2.479799 4.452500 5.824846 10.010197 1.553488 12 C 3.578342 2.420361 3.594055 10.432437 1.543457 13 C 4.636143 3.281024 4.147217 11.760399 1.526419 14 C 2.980721 5.377092 6.881302 10.012146 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505337 4.074047 4.245549 12.877103 2.557947 17 C 5.434147 3.598443 4.517668 12.113635 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826865 4.960195 4.705578 14.159940 3.846170 20 C 6.768938 4.565541 4.953565 13.457536 3.829731 21 C 6.083405 2.197314 1.321092 12.484044 3.520772 22 C 2.309352 6.452595 7.902835 7.752256 4.739258 23 C 7.345174 5.140463 5.021256 14.397389 4.310279 24 C 2.448507 6.838675 8.751084 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077597 4.057655 26 C 3.734551 7.966563 9.785671 4.820137 6.773429 27 C 2.820569 6.749390 8.844467 4.820504 5.594694 28 C 4.865309 8.866014 10.773640 3.501919 7.877854 29 C 4.202024 7.785951 9.923257 3.501742 6.886279 30 C 5.056062 8.788643 10.840593 2.586256 7.930874 31 C 6.448528 9.942084 12.019639 1.159566 9.250660 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018085 2.715260 4.196049 9.464984 2.150613 34 H 3.977916 3.295398 3.911181 11.034226 2.194112 35 H 2.727932 5.317470 7.084606 9.207683 2.809729 36 H 4.013362 5.452002 6.765719 10.959807 2.750794 37 H 3.219162 6.383883 7.831072 10.051013 3.485419 38 H 3.790170 2.022801 4.123734 9.716922 1.926986 39 H 5.191711 3.547280 4.890954 11.394986 2.708223 40 H 7.568751 5.763571 5.187660 15.010983 4.704393 41 H 7.498580 5.172761 5.592549 13.845919 4.699423 42 H 6.386905 3.221634 2.148621 13.041213 3.915792 43 H 3.348711 7.281883 8.626988 7.722458 5.747012 44 H 7.239645 2.096558 2.144267 12.325466 4.891234 45 H 4.094916 8.304040 9.957270 5.620078 7.044834 46 H 2.438958 6.065922 8.218788 5.636973 4.839046 47 H 5.828519 9.780645 11.619450 3.483780 8.844229 48 H 4.828578 7.985654 10.188091 3.483552 7.229973 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871413 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432154 5.994423 5.376884 22 C 3.901946 4.473704 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497123 24 C 4.919847 5.544362 6.993953 5.289877 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148108 6.641938 8.275849 6.581937 4.716047 27 C 5.193731 5.855704 7.017942 5.293078 4.109123 28 C 7.334760 7.787346 9.377853 7.640408 5.960100 29 C 6.552104 7.126223 8.283883 6.557443 5.490831 30 C 7.512356 8.003352 9.385768 7.633689 6.287964 31 C 8.884058 9.332877 10.683603 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944661 2.859096 3.758301 6.230453 5.516814 43 H 4.933402 5.329788 7.130543 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334653 6.773597 8.533627 6.910598 4.843364 46 H 4.539867 5.300219 6.186429 4.506450 3.702116 47 H 8.272124 8.666231 10.353249 8.623470 6.853536 48 H 7.012096 7.590812 8.540831 6.864726 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182206 6.836691 4.138303 4.804055 22 C 6.631747 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715272 1.466499 9.231353 9.083565 25 C 4.525765 4.135540 7.347483 5.119588 4.766153 26 C 9.090108 9.062556 2.502867 10.451030 10.430057 27 C 8.091971 7.500401 2.474437 9.379314 8.864622 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407836 8.663105 3.750576 10.676627 10.014320 30 C 10.429527 9.877751 4.258802 11.740446 11.245529 31 C 11.772407 11.092390 5.685471 13.067277 12.447995 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651268 4.234473 5.202710 35 H 4.557751 3.782407 4.045058 5.572972 4.940526 36 H 3.381215 2.936677 5.318398 4.156163 3.786678 37 H 4.560060 4.568749 4.300787 5.513565 5.517196 38 H 3.949285 2.842456 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353324 4.695456 7.065948 4.017546 5.210538 43 H 7.544095 8.250254 2.210294 8.889741 9.512439 44 H 5.393295 4.648491 8.085403 5.858482 5.160684 45 H 9.206260 9.448588 2.733140 10.574176 10.794234 46 H 7.338466 6.552881 2.660271 8.577173 7.901424 47 H 11.206778 11.074439 4.640910 12.568384 12.452184 48 H 9.750467 8.750903 4.615153 10.960829 10.063853 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761446 8.801052 0.000000 24 C 7.896498 2.531827 9.738159 0.000000 25 C 2.087154 7.657224 5.202266 8.122700 0.000000 26 C 8.912060 3.017856 11.033334 1.399102 9.211222 27 C 8.141730 3.764940 9.692261 1.398723 8.032206 28 C 9.995426 4.397586 12.129768 2.417553 10.092157 29 C 9.312737 4.943826 10.918452 2.418304 9.024339 30 C 10.181270 5.202190 12.082162 2.792497 10.010654 31 C 11.436556 6.605410 13.347084 4.219185 11.123995 32 H 4.767348 4.221306 4.829481 5.677520 5.908320 33 H 3.238306 3.781003 6.088313 4.662169 3.880042 34 H 2.642330 4.406378 5.187465 5.937622 4.126721 35 H 6.316114 4.846485 5.701581 4.826162 6.494175 36 H 5.972460 5.788610 4.296660 6.344204 6.424803 37 H 6.863820 4.692735 5.909574 5.329494 7.510080 38 H 3.744417 5.590451 5.040291 5.599652 3.221453 39 H 4.668045 7.182965 3.362981 7.318971 4.213246 40 H 4.590020 8.502953 2.156413 9.959691 5.817714 41 H 5.635130 9.354002 2.137026 9.740807 5.273948 42 H 1.077115 6.822412 4.895927 8.238579 3.143566 43 H 7.510386 1.076282 9.768413 2.937890 8.441071 44 H 3.128030 8.504433 5.727307 8.732706 1.077061 45 H 9.000466 2.719287 11.276696 2.156617 9.517849 46 H 7.565524 4.027278 8.792231 2.139469 7.354060 47 H 10.826336 5.055452 13.115519 3.397027 10.980787 48 H 9.686604 5.882196 11.069694 3.398080 9.185864 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492686 8.367459 33 H 5.702911 5.016294 6.812741 6.247499 7.052014 34 H 6.926235 6.456367 8.163933 7.768370 8.540107 35 H 6.178324 4.575643 7.103819 5.757340 6.927434 36 H 7.654046 6.268890 8.694925 7.498409 8.630634 37 H 6.517154 5.458869 7.590525 6.699503 7.673561 38 H 6.893263 5.305080 7.759370 6.383457 7.540654 39 H 8.694854 6.926520 9.576438 7.997200 9.270025 40 H 11.122624 10.213088 12.353225 11.537696 12.547844 41 H 11.112819 9.388819 12.037330 10.458796 11.743690 42 H 9.189174 8.637812 10.351414 9.863900 10.662903 43 H 2.908257 4.307751 4.241245 5.305486 5.281393 44 H 9.824033 8.502773 10.603640 9.387242 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370285 3.318742 0.000000 34 H 9.910102 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970887 2.478177 4.894820 4.821649 1.768291 38 H 8.713521 4.021779 2.544967 3.482257 3.454438 39 H 10.416533 4.278550 4.487977 4.651809 3.448762 40 H 13.901113 4.516160 6.118424 4.701613 6.455991 41 H 12.881668 5.766111 6.551622 6.204152 5.486879 42 H 11.964165 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596285 5.166268 5.904617 44 H 11.432555 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834509 5.858931 6.894089 6.664666 46 H 4.584586 5.546183 4.578699 5.999425 3.685744 47 H 2.667728 8.937562 7.673792 8.976767 8.131336 48 H 2.667347 8.015279 6.767098 8.330917 5.952954 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977629 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556938 5.337554 4.233914 43 H 6.830299 5.665756 6.565539 8.234424 9.341186 44 H 7.102128 8.264603 3.738330 4.569027 6.585338 45 H 7.989591 6.769713 7.381945 9.192484 11.158726 46 H 5.410902 4.803092 4.450014 5.924881 9.460795 47 H 9.690191 8.521535 8.767036 10.624916 13.251737 48 H 7.718312 7.075671 6.509008 7.981455 11.877588 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392881 7.468908 0.000000 44 H 5.468212 4.156292 9.291960 0.000000 45 H 11.550368 9.158308 2.244307 10.207767 0.000000 46 H 8.378518 8.120792 4.776521 7.797262 4.282076 47 H 13.082084 11.137498 4.688810 11.499853 2.448289 48 H 10.402320 10.322783 6.323704 9.440764 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011566434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613404971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 -0.000003378 -0.000002066 2 9 0.000000384 -0.000003328 -0.000000885 3 9 0.000000082 0.000000005 -0.000000532 4 8 -0.000000215 0.000001369 0.000000646 5 7 -0.000000549 -0.000001681 0.000003045 6 7 0.000000234 0.000000063 -0.000001445 7 7 -0.000000935 -0.000000416 0.000004033 8 7 -0.000001292 -0.000002392 0.000004963 9 7 -0.000000506 0.000004783 0.000000416 10 6 -0.000000040 -0.000000274 0.000000031 11 6 0.000000429 -0.000000607 -0.000001851 12 6 -0.000000249 -0.000001734 0.000001325 13 6 -0.000000057 -0.000000261 -0.000000135 14 6 0.000000608 0.000001018 -0.000003109 15 6 0.000000395 -0.000000949 -0.000001692 16 6 0.000000256 -0.000001732 -0.000000595 17 6 -0.000000060 0.000001405 0.000000247 18 6 0.000000349 -0.000000742 -0.000001274 19 6 0.000000369 -0.000001706 -0.000000619 20 6 -0.000000098 0.000001521 -0.000000011 21 6 -0.000000297 -0.000002910 0.000003650 22 6 0.000000485 -0.000002362 -0.000001592 23 6 0.000000058 -0.000000067 -0.000000386 24 6 0.000000236 0.000000492 -0.000000986 25 6 -0.000000852 -0.000000219 0.000005258 26 6 0.000000223 -0.000000183 -0.000000990 27 6 -0.000000043 0.000002319 -0.000000629 28 6 0.000000067 0.000000886 -0.000000500 29 6 -0.000000318 0.000003421 -0.000000327 30 6 -0.000000260 0.000002706 -0.000000253 31 6 0.000000091 0.000003997 -0.000000086 32 1 0.000000654 -0.000001810 -0.000002398 33 1 -0.000000263 -0.000001637 0.000001648 34 1 0.000000074 -0.000003145 0.000000750 35 1 0.000000410 0.000002191 -0.000002579 36 1 0.000000610 0.000001338 -0.000003177 37 1 0.000000907 0.000000728 -0.000004421 38 1 -0.000000493 0.000001424 0.000001899 39 1 -0.000000295 0.000002607 0.000000470 40 1 0.000000399 -0.000002925 -0.000001023 41 1 -0.000000249 0.000002772 0.000000220 42 1 -0.000000373 -0.000004159 0.000003052 43 1 0.000000579 -0.000003391 -0.000001703 44 1 -0.000001399 0.000000458 0.000006185 45 1 0.000000403 -0.000001574 -0.000001363 46 1 -0.000000054 0.000002844 -0.000000548 47 1 0.000000160 0.000000391 -0.000000717 48 1 -0.000000316 0.000004847 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 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 0.000000301 RMS 0.000000058 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.18D-11 DEPred=-7.39D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.88254980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 0.00001 0.00001 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00001 0.00001 -0.81262 D7 1.30981 -0.00000 0.00000 0.00001 0.00001 1.30982 D8 3.02676 0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00001 -0.00001 -1.01143 D11 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0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.507784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564361 2.599740 2 9 0 -3.557551 -0.955333 1.729919 3 9 0 -6.923241 -0.957194 -1.512714 4 8 0 -0.782807 0.323121 -1.210234 5 7 0 -2.190565 1.985935 0.815623 6 7 0 1.565215 -1.041310 0.233659 7 7 0 -1.982734 2.729279 -0.292214 8 7 0 -3.806419 3.454588 0.811099 9 7 0 8.667118 0.760844 -1.745558 10 6 0 -1.503994 -0.181529 -0.113304 11 6 0 -0.863004 -1.542936 0.272736 12 6 0 -1.380981 0.814009 1.059740 13 6 0 -2.968604 -0.394061 -0.487073 14 6 0 -0.774508 -2.470655 -0.935665 15 6 0 0.493460 -1.360914 0.887014 16 6 0 -3.929609 -0.773169 0.442972 17 6 0 -3.407211 -0.213242 -1.795952 18 6 0 2.658378 -0.932547 1.061911 19 6 0 -5.260543 -0.969117 0.133815 20 6 0 -4.733947 -0.399357 -2.159471 21 6 0 -3.286379 2.421572 1.449629 22 6 0 2.399051 -1.179704 2.382769 23 6 0 -5.637133 -0.774503 -1.182906 24 6 0 3.955794 -0.572925 0.480529 25 6 0 -2.976798 3.597031 -0.247034 26 6 0 5.120950 -0.528483 1.253784 27 6 0 4.037104 -0.265720 -0.881617 28 6 0 6.333031 -0.185118 0.687677 29 6 0 5.244486 0.078265 -1.459425 30 6 0 6.401156 0.120745 -0.675787 31 6 0 7.651188 0.474042 -1.265741 32 1 0 -1.516314 -1.984651 1.025785 33 1 0 -0.338663 1.115818 1.145281 34 1 0 -1.705271 0.377005 1.998959 35 1 0 -0.101524 -2.047617 -1.677073 36 1 0 -1.756187 -2.607043 -1.386151 37 1 0 -0.393814 -3.444324 -0.632740 38 1 0 -1.026855 1.259229 -1.300668 39 1 0 -2.679467 0.074695 -2.539636 40 1 0 -5.971750 -1.258864 0.891591 41 1 0 -5.066911 -0.258212 -3.176689 42 1 0 -3.653808 1.967903 2.354812 43 1 0 3.073762 -1.158440 3.221038 44 1 0 -3.098812 4.356377 -1.001068 45 1 0 5.085969 -0.768376 2.306865 46 1 0 3.137401 -0.300162 -1.477317 47 1 0 7.227801 -0.154448 1.292094 48 1 0 5.298395 0.314672 -2.512220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518629 4.240065 6.279780 0.000000 5 N 4.941199 3.369814 6.039982 2.975035 0.000000 6 N 2.557699 5.337501 8.666648 3.075663 4.858887 7 N 5.852246 4.488366 6.283973 2.841159 1.350206 8 N 7.008592 4.511492 5.880349 4.799386 2.183563 9 N 9.328482 12.824459 15.686465 9.475192 11.222735 10 C 3.786641 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543367 2.883950 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411436 2.822542 14 C 3.954069 4.140878 6.358496 2.807248 4.993338 15 C 1.743266 4.157605 7.805712 2.977126 4.290744 16 C 5.210172 1.351978 3.580559 3.719853 3.282652 17 C 6.197012 3.606254 3.605018 2.741943 3.624491 18 C 2.533469 6.251762 9.921529 4.310580 5.664843 19 C 6.520933 2.334078 2.340035 4.850409 4.315317 20 C 7.351549 4.101265 2.349997 4.127291 4.583623 21 C 5.785886 3.399350 5.780857 4.212629 1.338862 22 C 1.710311 5.996471 10.105910 5.029152 5.791527 23 C 7.462315 3.583561 1.340232 4.976948 4.846955 24 C 3.971400 7.626110 11.066801 5.110373 6.666167 25 C 6.972005 4.996963 6.157705 4.057073 2.083995 26 C 4.692371 8.702028 12.365268 6.453756 7.744194 27 C 4.963145 8.060674 11.000254 4.866853 6.836259 28 C 6.063409 9.975125 13.459813 7.382108 8.796677 29 C 6.277320 9.418922 12.211822 6.037409 8.005937 30 C 6.748413 10.301515 13.394102 7.206658 8.917450 31 C 8.171194 11.689864 14.646618 8.435527 10.172414 32 H 2.788440 2.392059 6.060899 3.296001 4.032906 33 H 3.236806 3.872042 7.397228 2.524694 2.072515 34 H 3.184684 2.297487 6.429552 3.339575 2.055346 35 H 4.386823 4.974415 6.910272 2.510474 5.181426 36 H 4.820702 3.960171 5.425538 3.092617 5.111942 37 H 3.909482 4.667598 7.042272 3.831247 5.900321 38 H 5.131422 4.526937 6.302766 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329452 3.892252 40 H 6.938965 2.573574 2.603272 5.817687 4.983157 41 H 8.298898 5.180632 2.589084 4.749573 5.408153 42 H 5.648161 2.990830 5.848345 4.863899 2.123796 43 H 2.442501 6.799927 11.062955 6.058409 6.586825 44 H 7.925229 5.990242 6.566740 4.655619 3.121583 45 H 4.421342 8.664771 12.603411 6.928483 7.921993 46 H 4.892428 7.452382 10.082136 3.978422 6.234664 47 H 6.760320 10.823905 14.448645 8.405923 9.670257 48 H 7.097919 9.901335 12.328221 6.219023 8.363742 6 7 8 9 10 6 N 0.000000 7 N 5.204020 0.000000 8 N 7.028584 2.251488 0.000000 9 N 7.589604 10.927319 13.014680 0.000000 10 C 3.206190 2.955334 4.401934 10.344266 0.000000 11 C 2.479799 4.452503 5.824841 10.010202 1.553488 12 C 3.578364 2.420360 3.594055 10.432488 1.543457 13 C 4.636151 3.281031 4.147202 11.760426 1.526419 14 C 2.980713 5.377095 6.881291 10.012134 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505343 4.074060 4.245541 12.877127 2.557947 17 C 5.434155 3.598443 4.517639 12.113662 2.540580 18 C 1.375804 6.064862 7.816870 6.845028 4.389818 19 C 6.826870 4.960208 4.705566 14.159963 3.846170 20 C 6.768945 4.565543 4.953533 13.457561 3.829731 21 C 6.083428 2.197314 1.321092 12.484123 3.520766 22 C 2.309352 6.452575 7.902826 7.752256 4.739250 23 C 7.345180 5.140472 5.021233 14.397412 4.310279 24 C 2.448509 6.838698 8.751119 5.378753 5.505916 25 C 6.509621 1.320303 1.352112 12.077679 4.057654 26 C 3.734555 7.966521 9.785640 4.820137 6.773418 27 C 2.820570 6.749508 8.844593 4.820504 5.594744 28 C 4.865313 8.865994 10.773632 3.501919 7.877852 29 C 4.202025 7.786075 9.923392 3.501742 6.886328 30 C 5.056065 8.788697 10.840661 2.586256 7.930899 31 C 6.448532 9.942148 12.019720 1.159566 9.250689 32 H 3.318611 4.916889 5.905589 10.905062 2.132821 33 H 3.018113 2.715256 4.196053 9.465043 2.150614 34 H 3.977937 3.295398 3.911182 11.034274 2.194112 35 H 2.727924 5.317473 7.084596 9.207672 2.809730 36 H 4.013355 5.452005 6.765702 10.959797 2.750793 37 H 3.219148 6.383886 7.831062 10.050984 3.485419 38 H 3.790181 2.022803 4.123728 9.716967 1.926986 39 H 5.191720 3.547275 4.890922 11.395015 2.708223 40 H 7.568755 5.763586 5.187655 15.011004 4.704393 41 H 7.498587 5.172760 5.592511 13.845944 4.699424 42 H 6.386929 3.221634 2.148621 13.041290 3.915783 43 H 3.348711 7.281858 8.626977 7.722458 5.747003 44 H 7.239664 2.096558 2.144267 12.325552 4.891233 45 H 4.094922 8.303937 9.957174 5.620078 7.044801 46 H 2.438957 6.066116 8.218980 5.636973 4.839127 47 H 5.828524 9.780586 11.619402 3.483780 8.844214 48 H 4.828578 7.985837 10.188285 3.483553 7.230042 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876396 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838849 4.483990 17 C 3.538438 3.649086 1.392205 3.573112 4.871416 18 C 3.659987 4.400782 5.861079 4.259201 2.213811 19 C 4.436994 4.368967 2.443190 4.850043 5.816302 20 C 4.712494 4.803952 2.431744 4.633048 6.126291 21 C 4.793239 2.523255 3.432140 5.994415 5.376887 22 C 3.901945 4.473694 6.137177 4.769699 2.429279 23 C 5.049920 5.066327 2.783876 5.155888 6.497124 24 C 4.919849 5.544387 6.993964 5.289871 3.574061 25 C 5.581895 3.464030 3.998313 6.491619 6.157108 26 C 6.148112 6.641916 8.275841 6.581956 4.716050 27 C 5.193734 5.855794 7.017982 5.293039 4.109126 28 C 7.334764 7.787340 9.377852 7.640421 5.960102 29 C 6.552107 7.126312 8.283924 6.557408 5.490834 30 C 7.512360 8.003395 9.385790 7.633679 6.287967 31 C 8.884063 9.332926 10.683628 8.931548 7.696394 32 H 1.090417 2.802136 2.632083 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015163 35 H 2.153209 4.161257 3.517172 1.086993 2.720314 36 H 2.163795 4.222175 2.678728 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727179 38 H 3.217852 2.427993 2.676881 3.756187 3.736637 39 H 3.718293 3.897199 2.125170 3.560955 4.885731 40 H 5.153927 5.039865 3.415770 5.640800 6.466017 41 H 5.587654 5.716911 3.413998 5.323703 6.974766 42 H 4.944656 2.859096 3.758283 6.230442 5.516819 43 H 4.933402 5.329775 7.130537 5.814574 3.485201 44 H 6.436094 4.443675 4.779938 7.212145 7.011183 45 H 6.334659 6.773530 8.533601 6.910640 4.843368 46 H 4.539870 5.300359 6.186493 4.506380 3.702118 47 H 8.272129 8.666200 10.353237 8.623495 6.853539 48 H 7.012098 7.590935 8.540889 6.864672 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618918 6.743601 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410788 4.182182 6.836708 4.138292 4.804030 22 C 6.631743 7.218617 1.368577 7.985707 8.492381 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888035 7.715282 1.466499 9.231362 9.083574 25 C 4.525772 4.135528 7.347492 5.119594 4.766142 26 C 9.090100 9.062550 2.502867 10.451023 10.430052 27 C 8.092006 7.500439 2.474438 9.379344 8.864655 28 C 10.282387 10.051941 3.768524 11.633244 11.429355 29 C 9.407873 8.663145 3.750577 10.676659 10.014355 30 C 10.429546 9.877773 4.258803 11.740464 11.245548 31 C 11.772430 11.092415 5.685473 13.067297 12.448018 32 H 2.762490 3.830871 4.305379 3.980724 4.797100 33 H 4.117816 4.453452 3.631116 5.440121 5.704004 34 H 2.948165 4.200755 4.651282 4.234473 5.202706 35 H 4.557746 3.782411 4.045055 5.572967 4.940528 36 H 3.381205 2.936681 5.318396 4.156153 3.786681 37 H 4.560052 4.568754 4.300784 5.513557 5.517199 38 H 3.949291 2.842459 4.895570 4.994735 4.151021 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637975 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353308 4.695428 7.065968 4.017525 5.210506 43 H 7.544090 8.250249 2.210294 8.889738 9.512434 44 H 5.393303 4.648481 8.085409 5.858492 5.160676 45 H 9.206236 9.448566 2.733141 10.574155 10.794215 46 H 7.338521 6.552941 2.660273 8.577220 7.901474 47 H 11.206767 11.074428 4.640910 12.568374 12.452176 48 H 9.750519 8.750960 4.615155 10.960875 10.063903 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761427 8.801050 0.000000 24 C 7.896532 2.531827 9.738167 0.000000 25 C 2.087154 7.657207 5.202264 8.122728 0.000000 26 C 8.912035 3.017852 11.033329 1.399103 9.211181 27 C 8.141845 3.764943 9.692291 1.398724 8.032333 28 C 9.995421 4.397583 12.129769 2.417553 10.092139 29 C 9.312858 4.943828 10.918485 2.418305 9.024473 30 C 10.181333 5.202190 12.082179 2.792498 10.010716 31 C 11.436628 6.605410 13.347105 4.219187 11.124069 32 H 4.767344 4.221306 4.829485 5.677520 5.908321 33 H 3.238310 3.780988 6.088313 4.662199 3.880041 34 H 2.642332 4.406372 5.187463 5.937647 4.126722 35 H 6.316108 4.846489 5.701578 4.826156 6.494172 36 H 5.972446 5.788615 4.296656 6.344199 6.424797 37 H 6.863813 4.692748 5.909571 5.329482 7.510077 38 H 3.744412 5.590432 5.040297 5.599664 3.221450 39 H 4.668020 7.182961 3.362981 7.318982 4.213227 40 H 4.590015 8.502951 2.156412 9.959699 5.817725 41 H 5.635101 9.353999 2.137026 9.740815 5.273932 42 H 1.077115 6.822413 4.895898 8.238615 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441050 44 H 3.128030 8.504413 5.727309 8.732732 1.077061 45 H 9.000379 2.719280 11.276678 2.156618 9.517741 46 H 7.565699 4.027284 8.792277 2.139469 7.354260 47 H 10.826295 5.055447 13.115511 3.397027 10.980726 48 H 9.686775 5.882199 11.069740 3.398081 9.186063 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798948 6.118280 8.060078 7.492683 8.367460 33 H 5.702883 5.016403 6.812733 6.247604 7.052065 34 H 6.926218 6.456445 8.163930 7.768448 8.540147 35 H 6.178343 4.575603 7.103833 5.757305 6.927425 36 H 7.654064 6.268857 8.694938 7.498378 8.630626 37 H 6.517186 5.458799 7.590544 6.699437 7.673538 38 H 6.893233 5.305163 7.759355 6.383541 7.540689 39 H 8.694848 6.926560 9.576439 7.997243 9.270047 40 H 11.122618 10.213117 12.353224 11.537727 12.547861 41 H 11.112815 9.388849 12.037331 10.458829 11.743708 42 H 9.189156 8.637921 10.351415 9.864014 10.662966 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823987 8.502903 10.603618 9.387383 10.406527 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370341 3.318742 0.000000 34 H 9.910147 2.561287 1.772633 0.000000 35 H 8.162873 3.051399 4.246084 4.686577 0.000000 36 H 9.899813 2.502468 4.719875 4.512883 1.770736 37 H 8.970860 2.478176 4.894822 4.821651 1.768291 38 H 8.713563 4.021779 2.544964 3.482255 3.454439 39 H 10.416560 4.278557 4.487974 4.651805 3.448770 40 H 13.901133 4.516158 6.118427 4.701614 6.455984 41 H 12.881691 5.766118 6.551619 6.204148 5.486883 42 H 11.964237 4.685923 3.630317 2.540548 6.708146 43 H 6.614303 5.154664 4.596266 5.166259 5.904622 44 H 11.432632 6.842592 4.767228 5.174700 7.102947 45 H 4.570280 6.834518 5.858848 6.894030 6.664706 46 H 4.584586 5.546178 4.578869 5.999544 3.685666 47 H 2.667729 8.937567 7.673754 8.976741 8.131361 48 H 2.667348 8.015274 6.767242 8.331023 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061812 4.609117 2.381027 0.000000 40 H 4.977617 6.181682 5.966471 4.938707 0.000000 41 H 4.436656 6.201679 4.705755 2.493301 4.286134 42 H 6.206924 6.988936 4.556932 5.337527 4.233898 43 H 6.830304 5.665770 6.565517 8.234418 9.341183 44 H 7.102123 8.264600 3.738327 4.569009 6.585353 45 H 7.989629 6.769785 7.381876 9.192461 11.158707 46 H 5.410843 4.802972 4.450161 5.924947 9.460839 47 H 9.690215 8.521577 8.766998 10.624906 13.251727 48 H 7.718263 7.075573 6.509135 7.981518 11.877631 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392877 7.468907 0.000000 44 H 5.468197 4.156292 9.291936 0.000000 45 H 11.550351 9.158233 2.244290 10.207652 0.000000 46 H 8.378565 8.120952 4.776530 7.797469 4.282076 47 H 13.082076 11.137466 4.688801 11.499786 2.448287 48 H 10.402369 10.322941 6.323709 9.440977 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900782 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002237317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604075787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000002905 -0.000001985 2 9 0.000000403 -0.000003349 -0.000000790 3 9 0.000000080 0.000000012 -0.000000553 4 8 -0.000000254 0.000001458 0.000000586 5 7 -0.000000759 -0.000001740 0.000002885 6 7 0.000000242 0.000000281 -0.000001400 7 7 -0.000000651 -0.000000021 0.000004042 8 7 -0.000000522 -0.000001779 0.000005419 9 7 -0.000000383 0.000004825 0.000000372 10 6 0.000000016 -0.000000322 0.000000123 11 6 0.000000482 -0.000000689 -0.000001893 12 6 -0.000000035 -0.000001833 0.000001426 13 6 0.000000084 -0.000000187 -0.000000111 14 6 0.000000585 0.000001033 -0.000003053 15 6 0.000000557 -0.000001289 -0.000001776 16 6 0.000000320 -0.000001677 -0.000000558 17 6 -0.000000138 0.000001397 0.000000137 18 6 0.000000301 -0.000000485 -0.000001357 19 6 0.000000126 -0.000001708 -0.000000780 20 6 -0.000000081 0.000001500 0.000000009 21 6 -0.000000710 -0.000003120 0.000003562 22 6 0.000000563 -0.000002809 -0.000001648 23 6 0.000000170 -0.000000062 -0.000000306 24 6 0.000000170 0.000000546 -0.000001034 25 6 -0.000001451 -0.000000928 0.000004834 26 6 0.000000259 -0.000000208 -0.000001046 27 6 -0.000000025 0.000002329 -0.000000511 28 6 0.000000086 0.000000938 -0.000000859 29 6 -0.000000021 0.000003467 -0.000000155 30 6 -0.000000067 0.000002757 -0.000000262 31 6 -0.000000480 0.000003830 0.000000157 32 1 0.000000614 -0.000001805 -0.000002332 33 1 -0.000000236 -0.000001642 0.000001649 34 1 0.000000021 -0.000003176 0.000000791 35 1 0.000000401 0.000002201 -0.000002590 36 1 0.000000601 0.000001322 -0.000003196 37 1 0.000000916 0.000000720 -0.000004431 38 1 -0.000000507 0.000001430 0.000001870 39 1 -0.000000264 0.000002606 0.000000458 40 1 0.000000441 -0.000002912 -0.000001000 41 1 -0.000000239 0.000002757 0.000000256 42 1 -0.000000431 -0.000004227 0.000003033 43 1 0.000000613 -0.000003457 -0.000001698 44 1 -0.000001365 0.000000459 0.000006219 45 1 0.000000385 -0.000001634 -0.000001332 46 1 -0.000000117 0.000002875 -0.000000557 47 1 0.000000121 0.000000341 -0.000000725 48 1 -0.000000357 0.000004880 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 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 0.000000340 RMS 0.000000060 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -6.37D-12 DEPred=-4.51D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.52606811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62740 0.37260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.173522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564372 2.599743 2 9 0 -3.557551 -0.955315 1.729924 3 9 0 -6.923243 -0.957193 -1.512707 4 8 0 -0.782805 0.323107 -1.210242 5 7 0 -2.190557 1.985936 0.815609 6 7 0 1.565212 -1.041310 0.233664 7 7 0 -1.982729 2.729270 -0.292235 8 7 0 -3.806397 3.454603 0.811090 9 7 0 8.667106 0.760874 -1.745553 10 6 0 -1.503992 -0.181534 -0.113308 11 6 0 -0.863006 -1.542941 0.272740 12 6 0 -1.380974 0.814010 1.059731 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935655 15 6 0 0.493458 -1.360919 0.887018 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407210 -0.213257 -1.795954 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969107 0.133821 20 6 0 -4.733947 -0.399371 -2.159470 21 6 0 -3.286361 2.421586 1.449622 22 6 0 2.399051 -1.179719 2.382771 23 6 0 -5.637134 -0.774504 -1.182901 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976788 3.597030 -0.247055 26 6 0 5.120954 -0.528522 1.253778 27 6 0 4.037090 -0.265674 -0.881603 28 6 0 6.333033 -0.185149 0.687671 29 6 0 5.244469 0.078320 -1.459411 30 6 0 6.401148 0.120760 -0.675783 31 6 0 7.651177 0.474065 -1.265736 32 1 0 -1.516318 -1.984650 1.025791 33 1 0 -0.338656 1.115816 1.145268 34 1 0 -1.705264 0.377012 1.998953 35 1 0 -0.101527 -2.047635 -1.677066 36 1 0 -1.756192 -2.607057 -1.386141 37 1 0 -0.393819 -3.444335 -0.632725 38 1 0 -1.026855 1.259214 -1.300682 39 1 0 -2.679466 0.074671 -2.539641 40 1 0 -5.971751 -1.258844 0.891601 41 1 0 -5.066911 -0.258235 -3.176690 42 1 0 -3.653786 1.967926 2.354811 43 1 0 3.073763 -1.158458 3.221040 44 1 0 -3.098803 4.356371 -1.001093 45 1 0 5.085981 -0.768453 2.306851 46 1 0 3.137380 -0.300086 -1.477296 47 1 0 7.227809 -0.154510 1.292081 48 1 0 5.298371 0.314763 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941208 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852257 4.488358 6.283967 2.841158 1.350206 8 N 7.008599 4.511492 5.880366 4.799391 2.183562 9 N 9.328481 12.824448 15.686458 9.475179 11.222707 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809208 12 C 3.543375 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310581 5.664838 19 C 6.520934 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101264 2.349997 4.127291 4.583625 21 C 5.785892 3.399349 5.780870 4.212633 1.338861 22 C 1.710311 5.996471 10.105910 5.029158 5.791534 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666154 25 C 6.972015 4.996956 6.157705 4.057075 2.083995 26 C 4.692372 8.702029 12.365269 6.453762 7.744203 27 C 4.963143 8.060660 11.000245 4.866832 6.836216 28 C 6.063410 9.975124 13.459813 7.382110 8.796679 29 C 6.277319 9.418907 12.211812 6.037388 8.005893 30 C 6.748412 10.301507 13.394097 7.206648 8.917428 31 C 8.171194 11.689854 14.646611 8.435516 10.172388 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974418 6.910274 2.510474 5.181425 36 H 4.820698 3.960177 5.425540 3.092617 5.111943 37 H 3.909474 4.667604 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478960 4.486533 2.329451 3.892257 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990833 5.848364 4.863904 2.123795 43 H 2.442501 6.799928 11.062956 6.058417 6.586834 44 H 7.925240 5.990234 6.566739 4.655621 3.121582 45 H 4.421344 8.664779 12.603416 6.928499 7.922024 46 H 4.892426 7.452361 10.082122 3.978385 6.234599 47 H 6.760321 10.823908 14.448647 8.405931 9.670271 48 H 7.097917 9.901315 12.328207 6.218992 8.363680 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927292 13.014641 0.000000 10 C 3.206184 2.955332 4.401940 10.344254 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578353 2.420360 3.594055 10.432467 1.543457 13 C 4.636148 3.281026 4.147213 11.760416 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434151 3.598442 4.517658 12.113653 2.540579 18 C 1.375804 6.064860 7.816862 6.845027 4.389816 19 C 6.826868 4.960200 4.705576 14.159955 3.846170 20 C 6.768942 4.565541 4.953554 13.457552 3.829731 21 C 6.083417 2.197314 1.321092 12.484089 3.520770 22 C 2.309352 6.452585 7.902829 7.752256 4.739254 23 C 7.345177 5.140466 5.021250 14.397404 4.310279 24 C 2.448508 6.838689 8.751102 5.378752 5.505911 25 C 6.509612 1.320303 1.352112 12.077646 4.057654 26 C 3.734554 7.966536 9.785646 4.820137 6.773422 27 C 2.820570 6.749464 8.844544 4.820504 5.594725 28 C 4.865311 8.866000 10.773629 3.501919 7.877852 29 C 4.202025 7.786029 9.923339 3.501742 6.886309 30 C 5.056064 8.788676 10.840631 2.586256 7.930889 31 C 6.448530 9.942123 12.019685 1.159566 9.250677 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018100 2.715259 4.196050 9.465018 2.150614 34 H 3.977926 3.295398 3.911182 11.034253 2.194112 35 H 2.727928 5.317471 7.084603 9.207678 2.809729 36 H 4.013359 5.452003 6.765714 10.959802 2.750794 37 H 3.219155 6.383884 7.831069 10.050996 3.485419 38 H 3.790177 2.022802 4.123733 9.716951 1.926986 39 H 5.191717 3.547277 4.890942 11.395005 2.708223 40 H 7.568753 5.763577 5.187661 15.010996 4.704393 41 H 7.498584 5.172760 5.592535 13.845936 4.699424 42 H 6.386917 3.221634 2.148621 13.041255 3.915789 43 H 3.348711 7.281871 8.626981 7.722458 5.747008 44 H 7.239656 2.096558 2.144267 12.325519 4.891234 45 H 4.094920 8.303974 9.957203 5.620078 7.044813 46 H 2.438957 6.066044 8.218908 5.636973 4.839097 47 H 5.828522 9.780606 11.619413 3.483780 8.844218 48 H 4.828578 7.985769 10.188211 3.483552 7.230016 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544376 6.993959 5.289874 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641922 8.275843 6.581950 4.716049 27 C 5.193733 5.855759 7.017968 5.293055 4.109125 28 C 7.334763 7.787340 9.377852 7.640417 5.960101 29 C 6.552106 7.126277 8.283909 6.557423 5.490833 30 C 7.512359 8.003376 9.385782 7.633684 6.287966 31 C 8.884061 9.332905 10.683619 8.931553 7.696393 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758295 6.230449 5.516816 43 H 4.933402 5.329782 7.130540 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334657 6.773552 8.533610 6.910626 4.843367 46 H 4.539869 5.300306 6.186470 4.506407 3.702117 47 H 8.272127 8.666208 10.353241 8.623487 6.853538 48 H 7.012097 7.590888 8.540868 6.864693 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182196 6.836699 4.138300 4.804045 22 C 6.631745 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525768 4.135534 7.347488 5.119591 4.766147 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091993 7.500426 2.474437 9.379333 8.864643 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407859 8.663131 3.750576 10.676647 10.014343 30 C 10.429538 9.877765 4.258803 11.740457 11.245542 31 C 11.772421 11.092406 5.685472 13.067289 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440120 5.704005 34 H 2.948164 4.200756 4.651275 4.234473 5.202708 35 H 4.557748 3.782409 4.045058 5.572969 4.940526 36 H 3.381211 2.936679 5.318397 4.156158 3.786680 37 H 4.560057 4.568752 4.300785 5.513562 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353320 4.695446 7.065957 4.017540 5.210526 43 H 7.544092 8.250252 2.210294 8.889739 9.512436 44 H 5.393299 4.648486 8.085407 5.858487 5.160680 45 H 9.206243 9.448574 2.733141 10.574161 10.794222 46 H 7.338500 6.552919 2.660273 8.577204 7.901457 47 H 11.206770 11.074432 4.640910 12.568377 12.452179 48 H 9.750500 8.750940 4.615154 10.960858 10.063886 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896516 2.531827 9.738164 0.000000 25 C 2.087154 7.657215 5.202264 8.122716 0.000000 26 C 8.912039 3.017854 11.033330 1.399103 9.211194 27 C 8.141800 3.764942 9.692280 1.398724 8.032285 28 C 9.995417 4.397585 12.129768 2.417553 10.092143 29 C 9.312810 4.943828 10.918473 2.418304 9.024422 30 C 10.181305 5.202190 12.082173 2.792497 10.010691 31 C 11.436597 6.605410 13.347097 4.219186 11.124040 32 H 4.767347 4.221305 4.829483 5.677520 5.908320 33 H 3.238307 3.780996 6.088313 4.662185 3.880042 34 H 2.642331 4.406374 5.187464 5.937635 4.126722 35 H 6.316112 4.846488 5.701579 4.826160 6.494173 36 H 5.972455 5.788612 4.296658 6.344202 6.424800 37 H 6.863818 4.692742 5.909572 5.329488 7.510079 38 H 3.744415 5.590443 5.040293 5.599661 3.221452 39 H 4.668035 7.182963 3.362981 7.318978 4.213237 40 H 4.590020 8.502951 2.156412 9.959696 5.817719 41 H 5.635118 9.354000 2.137026 9.740813 5.273940 42 H 1.077114 6.822410 4.895917 8.238597 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504423 5.727308 8.732722 1.077061 45 H 9.000405 2.719282 11.276684 2.156618 9.517778 46 H 7.565633 4.027282 8.792261 2.139469 7.354186 47 H 10.826304 5.055449 13.115513 3.397027 10.980746 48 H 9.686709 5.882198 11.069724 3.398080 9.185989 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702891 5.016360 6.812733 6.247562 7.052043 34 H 6.926221 6.456414 8.163927 7.768417 8.540129 35 H 6.178338 4.575620 7.103830 5.757320 6.927430 36 H 7.654059 6.268871 8.694935 7.498391 8.630631 37 H 6.517176 5.458826 7.590539 6.699463 7.673548 38 H 6.893245 5.305134 7.759361 6.383511 7.540676 39 H 8.694850 6.926546 9.576439 7.997228 9.270040 40 H 11.122619 10.213106 12.353224 11.537715 12.547854 41 H 11.112817 9.388839 12.037332 10.458818 11.743703 42 H 9.189156 8.637877 10.351408 9.863967 10.662937 43 H 2.908252 4.307754 4.241241 5.305488 5.281393 44 H 9.824002 8.502854 10.603624 9.387330 10.406502 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318742 0.000000 34 H 9.910127 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719875 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482256 3.454438 39 H 10.416551 4.278554 4.487976 4.651807 3.448766 40 H 13.901125 4.516159 6.118425 4.701613 6.455987 41 H 12.881684 5.766114 6.551620 6.204150 5.486881 42 H 11.964204 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596276 5.166263 5.904620 44 H 11.432602 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858876 6.894048 6.664693 46 H 4.584586 5.546180 4.578804 5.999498 3.685696 47 H 2.667728 8.937565 7.673765 8.976747 8.131354 48 H 2.667348 8.015276 6.767186 8.330982 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977623 6.181688 5.966467 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337544 4.233910 43 H 6.830301 5.665762 6.565529 8.234421 9.341183 44 H 7.102126 8.264602 3.738329 4.569018 6.585345 45 H 7.989616 6.769760 7.381903 9.192470 11.158712 46 H 5.410866 4.803017 4.450108 5.924924 9.460823 47 H 9.690208 8.521563 8.767013 10.624910 13.251730 48 H 7.718283 7.075610 6.509089 7.981496 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468204 4.156292 9.291949 0.000000 45 H 11.550357 9.158253 2.244296 10.207693 0.000000 46 H 8.378549 8.120890 4.776527 7.797393 4.282076 47 H 13.082080 11.137470 4.688805 11.499809 2.448288 48 H 10.402353 10.322879 6.323707 9.440898 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005543545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607382082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2280 2027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000593 -0.000003344 -0.000001926 2 9 0.000000427 -0.000003360 -0.000000730 3 9 0.000000195 0.000000021 -0.000000500 4 8 -0.000000198 0.000001316 0.000000620 5 7 -0.000000343 -0.000001858 0.000003052 6 7 0.000000442 0.000000125 -0.000001292 7 7 -0.000000995 -0.000000122 0.000003534 8 7 -0.000000990 -0.000002509 0.000004747 9 7 -0.000000393 0.000004818 0.000000366 10 6 0.000000114 -0.000000287 -0.000000016 11 6 0.000000435 -0.000000646 -0.000001880 12 6 -0.000000088 -0.000001969 0.000001340 13 6 0.000000181 -0.000000155 -0.000000120 14 6 0.000000614 0.000001031 -0.000003090 15 6 0.000000502 -0.000000963 -0.000001767 16 6 0.000000091 -0.000001768 -0.000000455 17 6 -0.000000263 0.000001416 -0.000000045 18 6 0.000000301 -0.000000684 -0.000001526 19 6 0.000000175 -0.000001704 -0.000000777 20 6 -0.000000135 0.000001486 0.000000100 21 6 -0.000000860 -0.000002493 0.000003804 22 6 0.000000560 -0.000002389 -0.000001734 23 6 0.000000111 -0.000000046 -0.000000447 24 6 0.000000169 0.000000481 -0.000000947 25 6 -0.000000942 -0.000000291 0.000005598 26 6 0.000000096 -0.000000201 -0.000001076 27 6 -0.000000079 0.000002287 -0.000000452 28 6 0.000000068 0.000000884 -0.000000535 29 6 -0.000000304 0.000003429 -0.000000309 30 6 -0.000000125 0.000002741 -0.000000274 31 6 -0.000000154 0.000003924 0.000000025 32 1 0.000000604 -0.000001823 -0.000002351 33 1 -0.000000220 -0.000001605 0.000001641 34 1 0.000000016 -0.000003180 0.000000836 35 1 0.000000411 0.000002202 -0.000002579 36 1 0.000000583 0.000001333 -0.000003187 37 1 0.000000907 0.000000729 -0.000004416 38 1 -0.000000543 0.000001472 0.000001931 39 1 -0.000000253 0.000002612 0.000000480 40 1 0.000000434 -0.000002919 -0.000001007 41 1 -0.000000218 0.000002765 0.000000268 42 1 -0.000000370 -0.000004249 0.000003112 43 1 0.000000589 -0.000003406 -0.000001670 44 1 -0.000001360 0.000000380 0.000006225 45 1 0.000000412 -0.000001584 -0.000001358 46 1 -0.000000037 0.000002858 -0.000000548 47 1 0.000000161 0.000000380 -0.000000715 48 1 -0.000000321 0.000004863 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000286 RMS 0.000000058 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.05D-11 DEPred=-2.17D-11 R=-4.81D-01 Trust test=-4.81D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.98037383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 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-0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13460 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000264 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.719871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564362 2.599735 2 9 0 -3.557550 -0.955338 1.729918 3 9 0 -6.923243 -0.957190 -1.512712 4 8 0 -0.782808 0.323125 -1.210235 5 7 0 -2.190566 1.985933 0.815628 6 7 0 1.565216 -1.041310 0.233655 7 7 0 -1.982737 2.729279 -0.292208 8 7 0 -3.806419 3.454586 0.811110 9 7 0 8.667124 0.760836 -1.745554 10 6 0 -1.503994 -0.181528 -0.113306 11 6 0 -0.863004 -1.542936 0.272730 12 6 0 -1.380981 0.814007 1.059741 13 6 0 -2.968605 -0.394060 -0.487074 14 6 0 -0.774508 -2.470652 -0.935673 15 6 0 0.493461 -1.360915 0.887008 16 6 0 -3.929609 -0.773171 0.442972 17 6 0 -3.407213 -0.213237 -1.795952 18 6 0 2.658378 -0.932546 1.061908 19 6 0 -5.260543 -0.969118 0.133815 20 6 0 -4.733949 -0.399352 -2.159470 21 6 0 -3.286379 2.421569 1.449637 22 6 0 2.399050 -1.179705 2.382765 23 6 0 -5.637135 -0.774500 -1.182905 24 6 0 3.955794 -0.572924 0.480527 25 6 0 -2.976801 3.597032 -0.247024 26 6 0 5.120945 -0.528457 1.253789 27 6 0 4.037111 -0.265746 -0.881624 28 6 0 6.333027 -0.185094 0.687684 29 6 0 5.244495 0.078237 -1.459431 30 6 0 6.401160 0.120741 -0.675786 31 6 0 7.651192 0.474036 -1.265738 32 1 0 -1.516313 -1.984653 1.025778 33 1 0 -0.338663 1.115816 1.145281 34 1 0 -1.705270 0.377000 1.998959 35 1 0 -0.101524 -2.047611 -1.677080 36 1 0 -1.756187 -2.607039 -1.386159 37 1 0 -0.393812 -3.444321 -0.632751 38 1 0 -1.026858 1.259233 -1.300666 39 1 0 -2.679470 0.074703 -2.539635 40 1 0 -5.971749 -1.258867 0.891592 41 1 0 -5.066914 -0.258204 -3.176687 42 1 0 -3.653807 1.967897 2.354819 43 1 0 3.073761 -1.158442 3.221035 44 1 0 -3.098816 4.356380 -1.001056 45 1 0 5.085958 -0.768327 2.306876 46 1 0 3.137413 -0.300207 -1.477330 47 1 0 7.227792 -0.154404 1.292107 48 1 0 5.298409 0.314623 -2.512230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433328 0.000000 3 F 8.724077 4.673600 0.000000 4 O 4.518628 4.240066 6.279780 0.000000 5 N 4.941194 3.369814 6.039981 2.975035 0.000000 6 N 2.557699 5.337501 8.666649 3.075665 4.858888 7 N 5.852242 4.488366 6.283970 2.841159 1.350206 8 N 7.008586 4.511494 5.880349 4.799387 2.183563 9 N 9.328482 12.824461 15.686471 9.475198 11.222742 10 C 3.786638 2.865894 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543362 2.883951 6.361707 2.398242 1.445140 13 C 4.970089 2.361555 4.124101 2.411436 2.822541 14 C 3.954070 4.140879 6.358497 2.807248 4.993338 15 C 1.743266 4.157604 7.805712 2.977126 4.290744 16 C 5.210168 1.351978 3.580559 3.719854 3.282651 17 C 6.197010 3.606254 3.605018 2.741943 3.624490 18 C 2.533469 6.251761 9.921529 4.310581 5.664842 19 C 6.520930 2.334078 2.340035 4.850409 4.315316 20 C 7.351547 4.101265 2.349997 4.127291 4.583621 21 C 5.785880 3.399352 5.780857 4.212630 1.338862 22 C 1.710311 5.996467 10.105908 5.029151 5.791524 23 C 7.462312 3.583562 1.340232 4.976948 4.846953 24 C 3.971400 7.626110 11.066802 5.110375 6.666167 25 C 6.972000 4.996964 6.157703 4.057074 2.083995 26 C 4.692370 8.702022 12.365266 6.453752 7.744181 27 C 4.963145 8.060680 11.000260 4.866866 6.836278 28 C 6.063409 9.975121 13.459813 7.382107 8.796668 29 C 6.277321 9.418928 12.211829 6.037421 8.005955 30 C 6.748413 10.301517 13.394106 7.206663 8.917455 31 C 8.171194 11.689866 14.646623 8.435533 10.172420 32 H 2.788440 2.392059 6.060899 3.296001 4.032906 33 H 3.236802 3.872042 7.397227 2.524695 2.072516 34 H 3.184678 2.297487 6.429551 3.339575 2.055346 35 H 4.386825 4.974415 6.910273 2.510474 5.181425 36 H 4.820703 3.960172 5.425540 3.092617 5.111941 37 H 3.909485 4.667598 7.042273 3.831247 5.900321 38 H 5.131420 4.526937 6.302765 0.971616 2.522104 39 H 6.390507 4.478961 4.486533 2.329452 3.892251 40 H 6.938961 2.573574 2.603272 5.817687 4.983156 41 H 8.298897 5.180632 2.589083 4.749573 5.408152 42 H 5.648154 2.990831 5.848345 4.863900 2.123796 43 H 2.442500 6.799923 11.062953 6.058409 6.586821 44 H 7.925224 5.990242 6.566739 4.655620 3.121582 45 H 4.421341 8.664761 12.603405 6.928474 7.921968 46 H 4.892430 7.452393 10.082146 3.978444 6.234698 47 H 6.760319 10.823898 14.448642 8.405919 9.670240 48 H 7.097920 9.901344 12.328233 6.219041 8.363771 6 7 8 9 10 6 N 0.000000 7 N 5.204022 0.000000 8 N 7.028585 2.251488 0.000000 9 N 7.589605 10.927329 13.014688 0.000000 10 C 3.206191 2.955334 4.401935 10.344270 0.000000 11 C 2.479799 4.452503 5.824842 10.010203 1.553488 12 C 3.578365 2.420361 3.594055 10.432493 1.543457 13 C 4.636153 3.281029 4.147203 11.760431 1.526419 14 C 2.980713 5.377095 6.881293 10.012134 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505344 4.074059 4.245543 12.877131 2.557947 17 C 5.434157 3.598442 4.517640 12.113669 2.540580 18 C 1.375804 6.064862 7.816869 6.845028 4.389818 19 C 6.826871 4.960206 4.705567 14.159967 3.846170 20 C 6.768947 4.565541 4.953533 13.457568 3.829732 21 C 6.083429 2.197315 1.321092 12.484130 3.520767 22 C 2.309352 6.452572 7.902822 7.752256 4.739248 23 C 7.345181 5.140470 5.021233 14.397418 4.310279 24 C 2.448509 6.838700 8.751119 5.378753 5.505917 25 C 6.509623 1.320303 1.352112 12.077689 4.057654 26 C 3.734555 7.966509 9.785624 4.820137 6.773413 27 C 2.820570 6.749531 8.844614 4.820504 5.594753 28 C 4.865313 8.865985 10.773620 3.501919 7.877849 29 C 4.202025 7.786097 9.923414 3.501742 6.886337 30 C 5.056066 8.788705 10.840667 2.586256 7.930902 31 C 6.448532 9.942157 12.019727 1.159566 9.250692 32 H 3.318611 4.916889 5.905590 10.905062 2.132821 33 H 3.018114 2.715257 4.196052 9.465048 2.150614 34 H 3.977937 3.295398 3.911182 11.034277 2.194112 35 H 2.727924 5.317473 7.084597 9.207674 2.809729 36 H 4.013356 5.452004 6.765704 10.959798 2.750793 37 H 3.219147 6.383885 7.831063 10.050982 3.485419 38 H 3.790183 2.022802 4.123728 9.716976 1.926986 39 H 5.191723 3.547273 4.890922 11.395023 2.708223 40 H 7.568755 5.763585 5.187656 15.011008 4.704393 41 H 7.498589 5.172758 5.592511 13.845952 4.699424 42 H 6.386929 3.221635 2.148621 13.041296 3.915784 43 H 3.348711 7.281856 8.626972 7.722457 5.747002 44 H 7.239666 2.096557 2.144267 12.325565 4.891233 45 H 4.094923 8.303911 9.957143 5.620078 7.044792 46 H 2.438956 6.066155 8.219017 5.636972 4.839143 47 H 5.828524 9.780569 11.619380 3.483780 8.844208 48 H 4.828578 7.985872 10.188320 3.483553 7.230055 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876395 3.848221 2.482223 0.000000 16 C 3.166321 3.065134 1.390050 3.838850 4.483989 17 C 3.538438 3.649086 1.392206 3.573113 4.871416 18 C 3.659987 4.400781 5.861079 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850044 5.816302 20 C 4.712494 4.803952 2.431744 4.633049 6.126292 21 C 4.793240 2.523255 3.432141 5.994416 5.376887 22 C 3.901945 4.473690 6.137175 4.769700 2.429278 23 C 5.049920 5.066326 2.783876 5.155889 6.497124 24 C 4.919849 5.544387 6.993965 5.289872 3.574060 25 C 5.581895 3.464031 3.998313 6.491619 6.157108 26 C 6.148112 6.641905 8.275837 6.581962 4.716050 27 C 5.193734 5.855808 7.017991 5.293034 4.109126 28 C 7.334765 7.787332 9.377850 7.640426 5.960102 29 C 6.552108 7.126325 8.283933 6.557403 5.490834 30 C 7.512361 8.003398 9.385793 7.633679 6.287968 31 C 8.884064 9.332930 10.683632 8.931548 7.696394 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015162 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217852 2.427993 2.676880 3.756187 3.736638 39 H 3.718293 3.897198 2.125170 3.560956 4.885732 40 H 5.153927 5.039865 3.415770 5.640801 6.466017 41 H 5.587655 5.716910 3.413998 5.323704 6.974766 42 H 4.944656 2.859096 3.758284 6.230443 5.516818 43 H 4.933401 5.329772 7.130535 5.814575 3.485200 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334660 6.773509 8.533593 6.910651 4.843368 46 H 4.539870 5.300385 6.186507 4.506367 3.702118 47 H 8.272130 8.666186 10.353233 8.623503 6.853539 48 H 7.012099 7.590955 8.540902 6.864663 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743602 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410789 4.182183 6.836706 4.138293 4.804030 22 C 6.631741 7.218616 1.368577 7.985705 8.492380 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888035 7.715284 1.466499 9.231362 9.083576 25 C 4.525772 4.135527 7.347491 5.119594 4.766141 26 C 9.090096 9.062548 2.502867 10.451020 10.430050 27 C 8.092013 7.500448 2.474438 9.379351 8.864663 28 C 10.282384 10.051941 3.768524 11.633243 11.429355 29 C 9.407880 8.663155 3.750577 10.676666 10.014364 30 C 10.429549 9.877778 4.258803 11.740467 11.245553 31 C 11.772433 11.092421 5.685473 13.067301 12.448024 32 H 2.762490 3.830871 4.305378 3.980724 4.797100 33 H 4.117816 4.453452 3.631115 5.440121 5.704003 34 H 2.948165 4.200754 4.651280 4.234473 5.202706 35 H 4.557747 3.782412 4.045057 5.572967 4.940529 36 H 3.381207 2.936683 5.318397 4.156155 3.786682 37 H 4.560053 4.568755 4.300785 5.513558 5.517200 38 H 3.949291 2.842458 4.895571 4.994734 4.151020 39 H 3.343304 1.079622 6.517537 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391506 1.079593 42 H 3.353309 4.695429 7.065966 4.017526 5.210507 43 H 7.544088 8.250248 2.210294 8.889735 9.512433 44 H 5.393303 4.648480 8.085409 5.858491 5.160675 45 H 9.206227 9.448560 2.733141 10.574148 10.794210 46 H 7.338532 6.552955 2.660274 8.577231 7.901487 47 H 11.206762 11.074426 4.640909 12.568370 12.452174 48 H 9.750530 8.750974 4.615155 10.960886 10.063917 21 22 23 24 25 21 C 0.000000 22 C 6.794409 0.000000 23 C 4.761427 8.801048 0.000000 24 C 7.896533 2.531826 9.738168 0.000000 25 C 2.087154 7.657204 5.202263 8.122730 0.000000 26 C 8.912020 3.017851 11.033327 1.399103 9.211167 27 C 8.141864 3.764944 9.692298 1.398723 8.032356 28 C 9.995410 4.397582 12.129768 2.417553 10.092128 29 C 9.312877 4.943829 10.918493 2.418305 9.024497 30 C 10.181337 5.202190 12.082183 2.792498 10.010723 31 C 11.436634 6.605410 13.347110 4.219187 11.124078 32 H 4.767345 4.221306 4.829484 5.677520 5.908321 33 H 3.238310 3.780985 6.088312 4.662199 3.880041 34 H 2.642332 4.406368 5.187463 5.937646 4.126722 35 H 6.316109 4.846491 5.701579 4.826158 6.494172 36 H 5.972447 5.788615 4.296658 6.344200 6.424798 37 H 6.863814 4.692750 5.909572 5.329482 7.510078 38 H 3.744412 5.590432 5.040296 5.599668 3.221450 39 H 4.668020 7.182961 3.362981 7.318985 4.213226 40 H 4.590015 8.502949 2.156412 9.959699 5.817725 41 H 5.635101 9.353998 2.137026 9.740818 5.273931 42 H 1.077115 6.822408 4.895899 8.238615 3.143566 43 H 7.510373 1.076282 9.768408 2.937889 8.441046 44 H 3.128030 8.504411 5.727308 8.732735 1.077061 45 H 9.000351 2.719278 11.276672 2.156618 9.517712 46 H 7.565732 4.027286 8.792288 2.139469 7.354301 47 H 10.826275 5.055446 13.115508 3.397027 10.980706 48 H 9.686805 5.882200 11.069752 3.398080 9.186102 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798948 6.118280 8.060079 7.492683 8.367460 33 H 5.702870 5.016419 6.812724 6.247619 7.052068 34 H 6.926207 6.456456 8.163922 7.768458 8.540148 35 H 6.178350 4.575598 7.103839 5.757301 6.927427 36 H 7.654070 6.268853 8.694943 7.498375 8.630627 37 H 6.517196 5.458787 7.590552 6.699426 7.673537 38 H 6.893226 5.305181 7.759351 6.383559 7.540696 39 H 8.694846 6.926570 9.576440 7.997254 9.270054 40 H 11.122615 10.213123 12.353222 11.537733 12.547863 41 H 11.112814 9.388858 12.037333 10.458839 11.743714 42 H 9.189142 8.637937 10.351404 9.864030 10.662969 43 H 2.908247 4.307756 4.241237 5.305489 5.281392 44 H 9.823972 8.502927 10.603608 9.387409 10.406535 45 H 1.080626 3.393994 2.125352 3.863531 3.378826 46 H 3.383121 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370346 3.318742 0.000000 34 H 9.910149 2.561287 1.772633 0.000000 35 H 8.162875 3.051399 4.246084 4.686577 0.000000 36 H 9.899814 2.502468 4.719875 4.512883 1.770736 37 H 8.970858 2.478176 4.894823 4.821651 1.768291 38 H 8.713571 4.021779 2.544964 3.482255 3.454439 39 H 10.416567 4.278557 4.487974 4.651805 3.448771 40 H 13.901135 4.516158 6.118426 4.701614 6.455984 41 H 12.881698 5.766117 6.551618 6.204148 5.486884 42 H 11.964241 4.685924 3.630317 2.540548 6.708147 43 H 6.614302 5.154663 4.596263 5.166255 5.904624 44 H 11.432643 6.842592 4.767228 5.174700 7.102948 45 H 4.570280 6.834519 5.858823 6.894010 6.664717 46 H 4.584586 5.546177 4.578899 5.999565 3.685653 47 H 2.667729 8.937568 7.673738 8.976727 8.131371 48 H 2.667348 8.015274 6.767265 8.331041 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061813 4.609118 2.381025 0.000000 40 H 4.977618 6.181683 5.966470 4.938707 0.000000 41 H 4.436658 6.201680 4.705754 2.493301 4.286134 42 H 6.206926 6.988938 4.556933 5.337528 4.233899 43 H 6.830305 5.665772 6.565517 8.234418 9.341180 44 H 7.102124 8.264601 3.738328 4.569008 6.585352 45 H 7.989639 6.769803 7.381862 9.192456 11.158699 46 H 5.410833 4.802949 4.450193 5.924963 9.460849 47 H 9.690223 8.521590 8.766989 10.624904 13.251722 48 H 7.718256 7.075555 6.509162 7.981533 11.877640 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392876 7.468902 0.000000 44 H 5.468195 4.156292 9.291933 0.000000 45 H 11.550347 9.158205 2.244285 10.207623 0.000000 46 H 8.378578 8.120981 4.776531 7.797512 4.282076 47 H 13.082076 11.137446 4.688799 11.499765 2.448287 48 H 10.402382 10.322967 6.323710 9.441019 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900784 0.0620316 0.0603202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4001370573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3603209042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000686 -0.000002972 -0.000002115 2 9 0.000000381 -0.000003322 -0.000000893 3 9 -0.000000009 -0.000000001 -0.000000579 4 8 -0.000000264 0.000001486 0.000000639 5 7 -0.000000787 -0.000001655 0.000002870 6 7 0.000000110 0.000000227 -0.000001496 7 7 -0.000000714 -0.000000224 0.000004413 8 7 -0.000000739 -0.000001684 0.000005462 9 7 -0.000000471 0.000004807 0.000000417 10 6 -0.000000113 -0.000000308 0.000000129 11 6 0.000000483 -0.000000653 -0.000001858 12 6 -0.000000155 -0.000001676 0.000001401 13 6 -0.000000086 -0.000000276 -0.000000129 14 6 0.000000569 0.000001030 -0.000003057 15 6 0.000000373 -0.000001257 -0.000001716 16 6 0.000000456 -0.000001655 -0.000000709 17 6 0.000000007 0.000001381 0.000000368 18 6 0.000000368 -0.000000560 -0.000001135 19 6 0.000000254 -0.000001704 -0.000000665 20 6 -0.000000052 0.000001521 -0.000000057 21 6 -0.000000333 -0.000003349 0.000003455 22 6 0.000000526 -0.000002733 -0.000001566 23 6 0.000000128 -0.000000072 -0.000000277 24 6 0.000000169 0.000000530 -0.000001037 25 6 -0.000001355 -0.000000883 0.000004672 26 6 0.000000389 -0.000000200 -0.000000997 27 6 0.000000008 0.000002367 -0.000000637 28 6 0.000000092 0.000000924 -0.000000842 29 6 -0.000000043 0.000003483 -0.000000182 30 6 -0.000000171 0.000002722 -0.000000189 31 6 -0.000000265 0.000003887 0.000000050 32 1 0.000000659 -0.000001793 -0.000002378 33 1 -0.000000279 -0.000001653 0.000001658 34 1 0.000000056 -0.000003136 0.000000731 35 1 0.000000411 0.000002197 -0.000002605 36 1 0.000000617 0.000001327 -0.000003191 37 1 0.000000920 0.000000707 -0.000004434 38 1 -0.000000463 0.000001395 0.000001837 39 1 -0.000000294 0.000002592 0.000000459 40 1 0.000000415 -0.000002914 -0.000001007 41 1 -0.000000259 0.000002759 0.000000211 42 1 -0.000000423 -0.000004183 0.000003025 43 1 0.000000592 -0.000003447 -0.000001722 44 1 -0.000001394 0.000000511 0.000006188 45 1 0.000000385 -0.000001646 -0.000001324 46 1 -0.000000134 0.000002884 -0.000000567 47 1 0.000000107 0.000000332 -0.000000730 48 1 -0.000000358 0.000004889 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 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 0.000000332 RMS 0.000000076 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.82D-12 DEPred=-1.72D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.15999066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07565 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12404 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13053 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13794 0.00000 0.00000 -0.00000 -0.00000 3.13794 D5 -2.88958 -0.00000 0.00000 -0.00001 -0.00001 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 0.00000 0.00000 -0.00001 -0.00001 1.30981 D8 3.02675 -0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 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-0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.164889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564381 2.599746 2 9 0 -3.557551 -0.955301 1.729928 3 9 0 -6.923245 -0.957193 -1.512701 4 8 0 -0.782805 0.323095 -1.210248 5 7 0 -2.190550 1.985937 0.815596 6 7 0 1.565209 -1.041311 0.233668 7 7 0 -1.982726 2.729263 -0.292253 8 7 0 -3.806379 3.454617 0.811082 9 7 0 8.667096 0.760898 -1.745549 10 6 0 -1.503991 -0.181539 -0.113310 11 6 0 -0.863008 -1.542945 0.272744 12 6 0 -1.380970 0.814010 1.059723 13 6 0 -2.968603 -0.394068 -0.487074 14 6 0 -0.774515 -2.470677 -0.935647 15 6 0 0.493456 -1.360923 0.887021 16 6 0 -3.929610 -0.773155 0.442979 17 6 0 -3.407210 -0.213270 -1.795955 18 6 0 2.658374 -0.932556 1.061918 19 6 0 -5.260545 -0.969099 0.133826 20 6 0 -4.733947 -0.399383 -2.159470 21 6 0 -3.286346 2.421599 1.449615 22 6 0 2.399051 -1.179730 2.382773 23 6 0 -5.637135 -0.774505 -1.182898 24 6 0 3.955786 -0.572923 0.480536 25 6 0 -2.976778 3.597029 -0.247071 26 6 0 5.120958 -0.528554 1.253773 27 6 0 4.037078 -0.265636 -0.881592 28 6 0 6.333035 -0.185175 0.687666 29 6 0 5.244456 0.078364 -1.459400 30 6 0 6.401141 0.120773 -0.675779 31 6 0 7.651169 0.474085 -1.265733 32 1 0 -1.516321 -1.984649 1.025797 33 1 0 -0.338650 1.115814 1.145257 34 1 0 -1.705259 0.377018 1.998948 35 1 0 -0.101531 -2.047649 -1.677060 36 1 0 -1.756195 -2.607068 -1.386131 37 1 0 -0.393823 -3.444344 -0.632712 38 1 0 -1.026854 1.259202 -1.300694 39 1 0 -2.679465 0.074650 -2.539645 40 1 0 -5.971753 -1.258829 0.891609 41 1 0 -5.066911 -0.258254 -3.176690 42 1 0 -3.653768 1.967946 2.354809 43 1 0 3.073764 -1.158472 3.221041 44 1 0 -3.098794 4.356367 -1.001113 45 1 0 5.085990 -0.768517 2.306839 46 1 0 3.137363 -0.300023 -1.477278 47 1 0 7.227816 -0.154561 1.292069 48 1 0 5.298351 0.314837 -2.512180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941216 3.369803 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075656 4.858867 7 N 5.852267 4.488352 6.283962 2.841156 1.350206 8 N 7.008605 4.511493 5.880382 4.799396 2.183562 9 N 9.328481 12.824440 15.686452 9.475170 11.222685 10 C 3.786650 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543383 2.883945 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822541 14 C 3.954061 4.140887 6.358498 2.807248 4.993337 15 C 1.743265 4.157605 7.805711 2.977129 4.290741 16 C 5.210175 1.351978 3.580559 3.719852 3.282645 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921527 4.310581 5.664834 19 C 6.520935 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101264 2.349997 4.127290 4.583627 21 C 5.785898 3.399349 5.780881 4.212636 1.338861 22 C 1.710311 5.996472 10.105911 5.029164 5.791539 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626102 11.066796 5.110366 6.666144 25 C 6.972023 4.996952 6.157707 4.057077 2.083995 26 C 4.692373 8.702031 12.365271 6.453767 7.744211 27 C 4.963142 8.060649 11.000237 4.866815 6.836181 28 C 6.063411 9.975123 13.459813 7.382112 8.796680 29 C 6.277318 9.418896 12.211804 6.037370 8.005857 30 C 6.748412 10.301500 13.394092 7.206640 8.917409 31 C 8.171194 11.689847 14.646606 8.435507 10.172367 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236828 3.872038 7.397228 2.524694 2.072516 34 H 3.184696 2.297483 6.429554 3.339576 2.055346 35 H 4.386819 4.974421 6.910274 2.510473 5.181423 36 H 4.820695 3.960182 5.425542 3.092617 5.111943 37 H 3.909467 4.667609 7.042276 3.831247 5.900320 38 H 5.131441 4.526932 6.302759 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892261 40 H 6.938965 2.573573 2.603272 5.817686 4.983149 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648168 2.990837 5.848381 4.863907 2.123795 43 H 2.442501 6.799929 11.062957 6.058423 6.586841 44 H 7.925249 5.990230 6.566739 4.655622 3.121582 45 H 4.421345 8.664786 12.603421 6.928511 7.922049 46 H 4.892424 7.452344 10.082111 3.978354 6.234545 47 H 6.760322 10.823910 14.448649 8.405938 9.670283 48 H 7.097916 9.901299 12.328196 6.218967 8.363630 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589602 10.927270 13.014609 0.000000 10 C 3.206180 2.955330 4.401945 10.344245 0.000000 11 C 2.479799 4.452500 5.824849 10.010199 1.553488 12 C 3.578345 2.420361 3.594056 10.432449 1.543457 13 C 4.636145 3.281023 4.147222 11.760408 1.526419 14 C 2.980721 5.377091 6.881306 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526144 16 C 5.505338 4.074047 4.245555 12.877110 2.557947 17 C 5.434149 3.598441 4.517673 12.113646 2.540579 18 C 1.375804 6.064858 7.816856 6.845027 4.389815 19 C 6.826866 4.960194 4.705585 14.159948 3.846170 20 C 6.768940 4.565539 4.953572 13.457546 3.829731 21 C 6.083408 2.197314 1.321093 12.484061 3.520774 22 C 2.309352 6.452593 7.902831 7.752256 4.739257 23 C 7.345175 5.140462 5.021264 14.397398 4.310279 24 C 2.448508 6.838681 8.751088 5.378752 5.505906 25 C 6.509604 1.320303 1.352112 12.077619 4.057656 26 C 3.734553 7.966548 9.785651 4.820137 6.773425 27 C 2.820569 6.749428 8.844503 4.820504 5.594710 28 C 4.865310 8.866006 10.773626 3.501919 7.877852 29 C 4.202024 7.785990 9.923294 3.501742 6.886294 30 C 5.056063 8.788659 10.840606 2.586256 7.930882 31 C 6.448529 9.942103 12.019656 1.159566 9.250669 32 H 3.318612 4.916885 5.905597 10.905062 2.132820 33 H 3.018089 2.715260 4.196047 9.464998 2.150613 34 H 3.977918 3.295398 3.911181 11.034237 2.194112 35 H 2.727933 5.317468 7.084608 9.207684 2.809728 36 H 4.013362 5.452001 6.765724 10.959808 2.750795 37 H 3.219160 6.383882 7.831075 10.051006 3.485419 38 H 3.790173 2.022801 4.123736 9.716937 1.926986 39 H 5.191713 3.547278 4.890959 11.394998 2.708223 40 H 7.568751 5.763571 5.187668 15.010989 4.704392 41 H 7.498582 5.172759 5.592555 13.845930 4.699424 42 H 6.386907 3.221634 2.148621 13.041226 3.915794 43 H 3.348711 7.281883 8.626984 7.722459 5.747012 44 H 7.239649 2.096558 2.144267 12.325491 4.891235 45 H 4.094918 8.304005 9.957227 5.620078 7.044822 46 H 2.438957 6.065985 8.218848 5.636973 4.839072 47 H 5.828521 9.780623 11.619422 3.483780 8.844223 48 H 4.828578 7.985712 10.188149 3.483552 7.229995 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390049 3.838855 4.483989 17 C 3.538434 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259204 2.213810 19 C 4.436995 4.368966 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793245 2.523255 3.432157 5.994425 5.376884 22 C 3.901945 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544367 6.993956 5.289877 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148110 6.641927 8.275846 6.581946 4.716048 27 C 5.193732 5.855730 7.017956 5.293067 4.109124 28 C 7.334762 7.787340 9.377852 7.640415 5.960101 29 C 6.552105 7.126248 8.283897 6.557434 5.490832 30 C 7.512358 8.003361 9.385775 7.633688 6.287965 31 C 8.884060 9.332889 10.683611 8.931558 7.696392 32 H 1.090417 2.802135 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217854 2.427996 2.676877 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039862 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944663 2.859096 3.758306 6.230456 5.516814 43 H 4.933402 5.329788 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773571 8.533618 6.910614 4.843366 46 H 4.539868 5.300262 6.186451 4.506429 3.702116 47 H 8.272126 8.666216 10.353244 8.623481 6.853537 48 H 7.012097 7.590849 8.540850 6.864711 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410800 4.182209 6.836692 4.138308 4.804059 22 C 6.631746 7.218621 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715276 1.466499 9.231356 9.083568 25 C 4.525766 4.135540 7.347485 5.119589 4.766153 26 C 9.090104 9.062554 2.502867 10.451027 10.430056 27 C 8.091982 7.500415 2.474437 9.379324 8.864634 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407848 8.663120 3.750576 10.676638 10.014333 30 C 10.429532 9.877759 4.258803 11.740452 11.245536 31 C 11.772414 11.092400 5.685472 13.067283 12.448004 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651269 4.234473 5.202709 35 H 4.557750 3.782406 4.045060 5.572971 4.940524 36 H 3.381215 2.936678 5.318399 4.156162 3.786678 37 H 4.560060 4.568750 4.300786 5.513565 5.517196 38 H 3.949286 2.842455 4.895574 4.994728 4.151017 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353330 4.695460 7.065948 4.017553 5.210542 43 H 7.544094 8.250254 2.210294 8.889740 9.512438 44 H 5.393296 4.648491 8.085405 5.858484 5.160685 45 H 9.206250 9.448580 2.733140 10.574167 10.794227 46 H 7.338484 6.552902 2.660272 8.577190 7.901442 47 H 11.206773 11.074435 4.640910 12.568379 12.452182 48 H 9.750484 8.750924 4.615154 10.960845 10.063872 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761451 8.801051 0.000000 24 C 7.896502 2.531827 9.738161 0.000000 25 C 2.087154 7.657222 5.202267 8.122707 0.000000 26 C 8.912042 3.017855 11.033332 1.399103 9.211205 27 C 8.141762 3.764941 9.692272 1.398723 8.032246 28 C 9.995414 4.397586 12.129768 2.417553 10.092146 29 C 9.312770 4.943827 10.918464 2.418304 9.024380 30 C 10.181282 5.202190 12.082168 2.792497 10.010670 31 C 11.436570 6.605410 13.347092 4.219186 11.124015 32 H 4.767350 4.221305 4.829481 5.677520 5.908321 33 H 3.238305 3.781002 6.088313 4.662174 3.880042 34 H 2.642330 4.406376 5.187465 5.937626 4.126721 35 H 6.316115 4.846487 5.701579 4.826164 6.494174 36 H 5.972463 5.788610 4.296660 6.344204 6.424804 37 H 6.863822 4.692736 5.909574 5.329492 7.510080 38 H 3.744418 5.590451 5.040291 5.599658 3.221453 39 H 4.668047 7.182965 3.362981 7.318976 4.213246 40 H 4.590025 8.502951 2.156413 9.959693 5.817716 41 H 5.635133 9.354001 2.137026 9.740811 5.273948 42 H 1.077114 6.822409 4.895933 8.238582 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441070 44 H 3.128030 8.504431 5.727309 8.732713 1.077061 45 H 9.000427 2.719284 11.276689 2.156618 9.517809 46 H 7.565578 4.027281 8.792248 2.139469 7.354125 47 H 10.826311 5.055451 13.115516 3.397027 10.980761 48 H 9.686655 5.882197 11.069711 3.398080 9.185927 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702897 5.016325 6.812733 6.247528 7.052025 34 H 6.926224 6.456388 8.163926 7.768391 8.540115 35 H 6.178334 4.575634 7.103828 5.757333 6.927435 36 H 7.654055 6.268882 8.694932 7.498402 8.630635 37 H 6.517167 5.458847 7.590533 6.699483 7.673556 38 H 6.893255 5.305109 7.759366 6.383486 7.540666 39 H 8.694853 6.926535 9.576440 7.997216 9.270034 40 H 11.122620 10.213098 12.353223 11.537706 12.547849 41 H 11.112819 9.388831 12.037332 10.458809 11.743698 42 H 9.189157 8.637840 10.351402 9.863929 10.662913 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824015 8.502814 10.603629 9.387286 10.406481 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370298 3.318742 0.000000 34 H 9.910111 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512885 1.770736 37 H 8.970880 2.478178 4.894820 4.821650 1.768291 38 H 8.713536 4.021779 2.544968 3.482257 3.454437 39 H 10.416544 4.278550 4.487977 4.651809 3.448761 40 H 13.901119 4.516159 6.118424 4.701612 6.455989 41 H 12.881678 5.766111 6.551622 6.204152 5.486878 42 H 11.964177 4.685932 3.630310 2.540546 6.708156 43 H 6.614304 5.154663 4.596284 5.166267 5.904619 44 H 11.432577 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834512 5.858899 6.894064 6.664683 46 H 4.584587 5.546181 4.578751 5.999461 3.685721 47 H 2.667728 8.937564 7.673774 8.976753 8.131349 48 H 2.667348 8.015278 6.767140 8.330948 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061803 4.609107 2.381026 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705751 2.493301 4.286134 42 H 6.206946 6.988949 4.556940 5.337557 4.233921 43 H 6.830299 5.665756 6.565539 8.234424 9.341183 44 H 7.102129 8.264603 3.738330 4.569027 6.585341 45 H 7.989606 6.769739 7.381924 9.192477 11.158717 46 H 5.410885 4.803053 4.450064 5.924905 9.460810 47 H 9.690202 8.521551 8.767025 10.624913 13.251731 48 H 7.718299 7.075640 6.509051 7.981478 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392880 7.468905 0.000000 44 H 5.468212 4.156292 9.291959 0.000000 45 H 11.550362 9.158270 2.244301 10.207726 0.000000 46 H 8.378536 8.120840 4.776525 7.797330 4.282076 47 H 13.082082 11.137473 4.688807 11.499827 2.448288 48 H 10.402339 10.322828 6.323706 9.440832 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007571007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609409619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 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 0.000000681 -0.000003659 -0.000001989 2 9 0.000000406 -0.000003334 -0.000000818 3 9 0.000000194 0.000000017 -0.000000485 4 8 -0.000000201 0.000001269 0.000000641 5 7 -0.000000333 -0.000001674 0.000003095 6 7 0.000000409 -0.000000015 -0.000001364 7 7 -0.000001134 -0.000000384 0.000003485 8 7 -0.000001516 -0.000002889 0.000004602 9 7 -0.000000317 0.000004839 0.000000318 10 6 0.000000088 -0.000000259 -0.000000068 11 6 0.000000409 -0.000000556 -0.000001832 12 6 -0.000000246 -0.000001919 0.000001263 13 6 0.000000098 -0.000000184 -0.000000142 14 6 0.000000645 0.000001017 -0.000003134 15 6 0.000000465 -0.000000764 -0.000001662 16 6 0.000000081 -0.000001791 -0.000000417 17 6 -0.000000187 0.000001418 0.000000040 18 6 0.000000333 -0.000000826 -0.000001533 19 6 0.000000342 -0.000001702 -0.000000642 20 6 -0.000000146 0.000001500 0.000000052 21 6 -0.000000575 -0.000002462 0.000003929 22 6 0.000000458 -0.000002136 -0.000001660 23 6 0.000000025 -0.000000048 -0.000000524 24 6 0.000000240 0.000000462 -0.000000944 25 6 -0.000000463 0.000000085 0.000005762 26 6 0.000000123 -0.000000201 -0.000001024 27 6 -0.000000043 0.000002322 -0.000000606 28 6 0.000000093 0.000000896 -0.000000572 29 6 -0.000000257 0.000003433 -0.000000249 30 6 -0.000000073 0.000002773 -0.000000404 31 6 -0.000000399 0.000003856 0.000000173 32 1 0.000000637 -0.000001830 -0.000002398 33 1 -0.000000242 -0.000001611 0.000001639 34 1 0.000000056 -0.000003162 0.000000802 35 1 0.000000406 0.000002186 -0.000002558 36 1 0.000000596 0.000001343 -0.000003170 37 1 0.000000899 0.000000734 -0.000004409 38 1 -0.000000541 0.000001450 0.000001961 39 1 -0.000000271 0.000002609 0.000000472 40 1 0.000000398 -0.000002921 -0.000001023 41 1 -0.000000222 0.000002766 0.000000249 42 1 -0.000000334 -0.000004167 0.000003111 43 1 0.000000601 -0.000003362 -0.000001644 44 1 -0.000001386 0.000000378 0.000006205 45 1 0.000000410 -0.000001586 -0.000001370 46 1 -0.000000020 0.000002857 -0.000000521 47 1 0.000000151 0.000000372 -0.000000702 48 1 -0.000000339 0.000004857 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000076 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.77D-11 DEPred=-4.16D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.59458113D-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: 0.59048 0.40952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.762732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564374 2.599742 2 9 0 -3.557550 -0.955315 1.729924 3 9 0 -6.923244 -0.957192 -1.512704 4 8 0 -0.782806 0.323107 -1.210243 5 7 0 -2.190556 1.985936 0.815609 6 7 0 1.565212 -1.041312 0.233662 7 7 0 -1.982730 2.729270 -0.292235 8 7 0 -3.806397 3.454602 0.811091 9 7 0 8.667107 0.760874 -1.745551 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863006 -1.542942 0.272738 12 6 0 -1.380973 0.814009 1.059730 13 6 0 -2.968604 -0.394065 -0.487073 14 6 0 -0.774512 -2.470667 -0.935658 15 6 0 0.493458 -1.360920 0.887016 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407211 -0.213257 -1.795954 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733948 -0.399370 -2.159469 21 6 0 -3.286359 2.421585 1.449623 22 6 0 2.399050 -1.179719 2.382770 23 6 0 -5.637135 -0.774503 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597031 -0.247052 26 6 0 5.120953 -0.528516 1.253780 27 6 0 4.037091 -0.265680 -0.881605 28 6 0 6.333032 -0.185143 0.687673 29 6 0 5.244471 0.078313 -1.459412 30 6 0 6.401148 0.120761 -0.675782 31 6 0 7.651178 0.474066 -1.265734 32 1 0 -1.516318 -1.984651 1.025789 33 1 0 -0.338654 1.115815 1.145266 34 1 0 -1.705262 0.377011 1.998952 35 1 0 -0.101528 -2.047634 -1.677068 36 1 0 -1.756192 -2.607056 -1.386143 37 1 0 -0.393819 -3.444335 -0.632728 38 1 0 -1.026855 1.259214 -1.300683 39 1 0 -2.679467 0.074671 -2.539641 40 1 0 -5.971751 -1.258844 0.891603 41 1 0 -5.066913 -0.258233 -3.176689 42 1 0 -3.653784 1.967925 2.354812 43 1 0 3.073762 -1.158457 3.221039 44 1 0 -3.098802 4.356373 -1.001090 45 1 0 5.085978 -0.768442 2.306853 46 1 0 3.137383 -0.300097 -1.477299 47 1 0 7.227806 -0.154498 1.292085 48 1 0 5.298374 0.314752 -2.512200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941208 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852258 4.488358 6.283966 2.841158 1.350206 8 N 7.008598 4.511490 5.880364 4.799391 2.183562 9 N 9.328481 12.824448 15.686460 9.475181 11.222707 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290743 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664837 19 C 6.520933 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399349 5.780869 4.212633 1.338862 22 C 1.710311 5.996469 10.105909 5.029158 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066798 5.110370 6.666153 25 C 6.972015 4.996957 6.157706 4.057076 2.083995 26 C 4.692372 8.702027 12.365269 6.453761 7.744199 27 C 4.963143 8.060661 11.000247 4.866835 6.836219 28 C 6.063410 9.975122 13.459813 7.382110 8.796675 29 C 6.277319 9.418908 12.211814 6.037390 8.005896 30 C 6.748412 10.301506 13.394098 7.206649 8.917427 31 C 8.171194 11.689854 14.646613 8.435518 10.172388 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429554 3.339575 2.055346 35 H 4.386821 4.974419 6.910275 2.510473 5.181424 36 H 4.820698 3.960179 5.425541 3.092616 5.111943 37 H 3.909474 4.667605 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938963 2.573574 2.603272 5.817686 4.983152 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648163 2.990832 5.848363 4.863904 2.123795 43 H 2.442501 6.799926 11.062955 6.058416 6.586831 44 H 7.925240 5.990235 6.566740 4.655622 3.121583 45 H 4.421343 8.664775 12.603414 6.928497 7.922016 46 H 4.892426 7.452364 10.082125 3.978390 6.234606 47 H 6.760321 10.823905 14.448646 8.405930 9.670265 48 H 7.097918 9.901317 12.328211 6.218996 8.363686 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927293 13.014642 0.000000 10 C 3.206184 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824844 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281026 4.147211 11.760417 1.526419 14 C 2.980717 5.377093 6.881298 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245546 12.877118 2.557947 17 C 5.434152 3.598441 4.517656 12.113655 2.540579 18 C 1.375804 6.064860 7.816862 6.845028 4.389816 19 C 6.826868 4.960199 4.705574 14.159956 3.846170 20 C 6.768943 4.565540 4.953552 13.457555 3.829731 21 C 6.083417 2.197314 1.321092 12.484088 3.520770 22 C 2.309352 6.452584 7.902827 7.752256 4.739253 23 C 7.345178 5.140465 5.021247 14.397406 4.310279 24 C 2.448508 6.838689 8.751102 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077647 4.057656 26 C 3.734554 7.966532 9.785641 4.820137 6.773420 27 C 2.820570 6.749469 8.844548 4.820504 5.594727 28 C 4.865312 8.865998 10.773625 3.501919 7.877851 29 C 4.202025 7.786033 9.923343 3.501742 6.886311 30 C 5.056064 8.788677 10.840631 2.586256 7.930890 31 C 6.448530 9.942124 12.019685 1.159566 9.250678 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018099 2.715259 4.196050 9.465017 2.150614 34 H 3.977925 3.295398 3.911182 11.034251 2.194112 35 H 2.727929 5.317471 7.084602 9.207680 2.809729 36 H 4.013359 5.452003 6.765713 10.959803 2.750794 37 H 3.219155 6.383884 7.831068 10.050997 3.485419 38 H 3.790177 2.022802 4.123733 9.716952 1.926986 39 H 5.191717 3.547276 4.890941 11.395008 2.708223 40 H 7.568753 5.763577 5.187659 15.010996 4.704393 41 H 7.498585 5.172759 5.592533 13.845939 4.699424 42 H 6.386916 3.221634 2.148621 13.041254 3.915789 43 H 3.348711 7.281870 8.626979 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325521 4.891235 45 H 4.094920 8.303967 9.957195 5.620078 7.044810 46 H 2.438957 6.066053 8.218916 5.636973 4.839101 47 H 5.828522 9.780602 11.619407 3.483780 8.844217 48 H 4.828578 7.985776 10.188218 3.483552 7.230019 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157109 26 C 6.148111 6.641917 8.275842 6.581952 4.716049 27 C 5.193733 5.855761 7.017970 5.293054 4.109125 28 C 7.334763 7.787336 9.377851 7.640419 5.960101 29 C 6.552106 7.126278 8.283911 6.557422 5.490833 30 C 7.512359 8.003375 9.385782 7.633685 6.287966 31 C 8.884062 9.332905 10.683620 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758295 6.230449 5.516815 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334657 6.773546 8.533608 6.910629 4.843367 46 H 4.539869 5.300311 6.186473 4.506404 3.702117 47 H 8.272127 8.666203 10.353240 8.623490 6.853538 48 H 7.012098 7.590891 8.540871 6.864692 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182196 6.836698 4.138300 4.804045 22 C 6.631743 7.218618 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715279 1.466499 9.231358 9.083572 25 C 4.525769 4.135536 7.347487 5.119592 4.766149 26 C 9.090100 9.062552 2.502867 10.451024 10.430054 27 C 8.091994 7.500428 2.474437 9.379335 8.864646 28 C 10.282385 10.051942 3.768524 11.633243 11.429355 29 C 9.407861 8.663134 3.750577 10.676649 10.014346 30 C 10.429538 9.877767 4.258803 11.740457 11.245543 31 C 11.772421 11.092408 5.685472 13.067290 12.448012 32 H 2.762491 3.830868 4.305378 3.980724 4.797096 33 H 4.117815 4.453453 3.631108 5.440120 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202708 35 H 4.557749 3.782409 4.045058 5.572970 4.940527 36 H 3.381212 2.936680 5.318398 4.156159 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353319 4.695445 7.065955 4.017539 5.210525 43 H 7.544090 8.250251 2.210294 8.889737 9.512435 44 H 5.393300 4.648488 8.085407 5.858487 5.160682 45 H 9.206241 9.448572 2.733141 10.574159 10.794221 46 H 7.338503 6.552923 2.660273 8.577206 7.901460 47 H 11.206768 11.074432 4.640910 12.568375 12.452179 48 H 9.750502 8.750944 4.615154 10.960861 10.063890 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657213 5.202266 8.122716 0.000000 26 C 8.912034 3.017853 11.033330 1.399103 9.211189 27 C 8.141803 3.764942 9.692282 1.398723 8.032290 28 C 9.995413 4.397584 12.129768 2.417553 10.092139 29 C 9.312813 4.943828 10.918476 2.418304 9.024426 30 C 10.181304 5.202190 12.082174 2.792497 10.010691 31 C 11.436596 6.605410 13.347099 4.219186 11.124040 32 H 4.767347 4.221305 4.829482 5.677520 5.908322 33 H 3.238307 3.780994 6.088313 4.662184 3.880041 34 H 2.642331 4.406371 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494175 36 H 5.972455 5.788613 4.296659 6.344202 6.424802 37 H 6.863818 4.692743 5.909573 5.329488 7.510080 38 H 3.744416 5.590442 5.040293 5.599661 3.221453 39 H 4.668035 7.182963 3.362981 7.318980 4.213239 40 H 4.590019 8.502950 2.156413 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740814 5.273942 42 H 1.077114 6.822407 4.895916 8.238595 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504422 5.727309 8.732722 1.077061 45 H 9.000397 2.719282 11.276682 2.156618 9.517770 46 H 7.565639 4.027283 8.792264 2.139469 7.354195 47 H 10.826297 5.055449 13.115513 3.397027 10.980739 48 H 9.686715 5.882198 11.069728 3.398080 9.185997 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702886 5.016362 6.812729 6.247564 7.052042 34 H 6.926216 6.456414 8.163923 7.768417 8.540127 35 H 6.178340 4.575619 7.103832 5.757320 6.927431 36 H 7.654060 6.268870 8.694936 7.498391 8.630632 37 H 6.517179 5.458824 7.590541 6.699461 7.673548 38 H 6.893243 5.305137 7.759360 6.383515 7.540678 39 H 8.694851 6.926549 9.576440 7.997232 9.270042 40 H 11.122618 10.213108 12.353222 11.537717 12.547854 41 H 11.112817 9.388842 12.037332 10.458821 11.743705 42 H 9.189151 8.637879 10.351403 9.863969 10.662935 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823998 8.502860 10.603621 9.387335 10.406503 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318743 0.000000 34 H 9.910125 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713549 4.021779 2.544966 3.482256 3.454438 39 H 10.416554 4.278553 4.487975 4.651807 3.448766 40 H 13.901125 4.516158 6.118425 4.701614 6.455988 41 H 12.881686 5.766113 6.551620 6.204151 5.486881 42 H 11.964203 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154663 4.596274 5.166260 5.904621 44 H 11.432604 6.842593 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858869 6.894041 6.664696 46 H 4.584586 5.546180 4.578809 5.999501 3.685694 47 H 2.667728 8.937566 7.673759 8.976741 8.131357 48 H 2.667348 8.015276 6.767189 8.330984 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337543 4.233909 43 H 6.830302 5.665764 6.565529 8.234421 9.341181 44 H 7.102127 8.264603 3.738330 4.569020 6.585345 45 H 7.989619 6.769765 7.381899 9.192469 11.158709 46 H 5.410864 4.803012 4.450116 5.924928 9.460826 47 H 9.690210 8.521567 8.767010 10.624910 13.251727 48 H 7.718282 7.075607 6.509094 7.981500 11.877618 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468206 4.156292 9.291947 0.000000 45 H 11.550356 9.158244 2.244295 10.207685 0.000000 46 H 8.378553 8.120896 4.776527 7.797403 4.282076 47 H 13.082080 11.137463 4.688804 11.499802 2.448288 48 H 10.402357 10.322883 6.323707 9.440907 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005521219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607359752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1279 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2621 2144. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000660 -0.000003166 -0.000002031 2 9 0.000000414 -0.000003341 -0.000000794 3 9 0.000000118 0.000000011 -0.000000525 4 8 -0.000000225 0.000001413 0.000000627 5 7 -0.000000486 -0.000001758 0.000002860 6 7 0.000000317 0.000000170 -0.000001405 7 7 -0.000000680 -0.000000022 0.000004165 8 7 -0.000000691 -0.000001833 0.000005240 9 7 -0.000000382 0.000004833 0.000000365 10 6 -0.000000007 -0.000000279 0.000000016 11 6 0.000000450 -0.000000621 -0.000001826 12 6 -0.000000188 -0.000001780 0.000001329 13 6 0.000000047 -0.000000214 -0.000000146 14 6 0.000000585 0.000001009 -0.000003090 15 6 0.000000391 -0.000001126 -0.000001711 16 6 0.000000232 -0.000001726 -0.000000580 17 6 -0.000000121 0.000001396 0.000000161 18 6 0.000000356 -0.000000610 -0.000001246 19 6 0.000000243 -0.000001701 -0.000000702 20 6 -0.000000106 0.000001500 0.000000030 21 6 -0.000000710 -0.000003012 0.000003511 22 6 0.000000552 -0.000002555 -0.000001717 23 6 0.000000099 -0.000000054 -0.000000390 24 6 0.000000115 0.000000486 -0.000000980 25 6 -0.000001414 -0.000000904 0.000004976 26 6 0.000000306 -0.000000196 -0.000001041 27 6 -0.000000023 0.000002350 -0.000000604 28 6 0.000000114 0.000000916 -0.000000770 29 6 -0.000000120 0.000003469 -0.000000199 30 6 -0.000000098 0.000002734 -0.000000231 31 6 -0.000000375 0.000003859 0.000000118 32 1 0.000000634 -0.000001810 -0.000002382 33 1 -0.000000240 -0.000001639 0.000001651 34 1 0.000000033 -0.000003168 0.000000801 35 1 0.000000425 0.000002206 -0.000002599 36 1 0.000000594 0.000001332 -0.000003190 37 1 0.000000912 0.000000717 -0.000004418 38 1 -0.000000501 0.000001411 0.000001895 39 1 -0.000000280 0.000002600 0.000000471 40 1 0.000000415 -0.000002914 -0.000001014 41 1 -0.000000236 0.000002761 0.000000239 42 1 -0.000000410 -0.000004216 0.000003121 43 1 0.000000586 -0.000003421 -0.000001700 44 1 -0.000001358 0.000000421 0.000006244 45 1 0.000000393 -0.000001631 -0.000001328 46 1 -0.000000087 0.000002877 -0.000000551 47 1 0.000000101 0.000000344 -0.000000732 48 1 -0.000000354 0.000004880 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 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 0.000000257 RMS 0.000000037 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 5.00D-12 DEPred=-2.76D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.72266986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 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0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.176515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564381 2.599749 2 9 0 -3.557551 -0.955298 1.729929 3 9 0 -6.923244 -0.957193 -1.512701 4 8 0 -0.782803 0.323092 -1.210247 5 7 0 -2.190548 1.985938 0.815594 6 7 0 1.565209 -1.041312 0.233669 7 7 0 -1.982722 2.729263 -0.292256 8 7 0 -3.806379 3.454615 0.811074 9 7 0 8.667092 0.760904 -1.745551 10 6 0 -1.503991 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272747 12 6 0 -1.380969 0.814010 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470680 -0.935643 15 6 0 0.493456 -1.360924 0.887024 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407209 -0.213271 -1.795955 18 6 0 2.658374 -0.932557 1.061920 19 6 0 -5.260545 -0.969097 0.133827 20 6 0 -4.733946 -0.399384 -2.159470 21 6 0 -3.286346 2.421599 1.449610 22 6 0 2.399051 -1.179729 2.382775 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976775 3.597028 -0.247076 26 6 0 5.120960 -0.528566 1.253770 27 6 0 4.037074 -0.265623 -0.881589 28 6 0 6.333036 -0.185185 0.687663 29 6 0 5.244451 0.078378 -1.459397 30 6 0 6.401139 0.120776 -0.675780 31 6 0 7.651166 0.474089 -1.265734 32 1 0 -1.516322 -1.984648 1.025800 33 1 0 -0.338649 1.115814 1.145257 34 1 0 -1.705259 0.377020 1.998948 35 1 0 -0.101530 -2.047653 -1.677056 36 1 0 -1.756196 -2.607070 -1.386128 37 1 0 -0.393825 -3.444346 -0.632707 38 1 0 -1.026852 1.259199 -1.300694 39 1 0 -2.679463 0.074647 -2.539645 40 1 0 -5.971753 -1.258826 0.891609 41 1 0 -5.066909 -0.258256 -3.176691 42 1 0 -3.653770 1.967947 2.354804 43 1 0 3.073765 -1.158468 3.221043 44 1 0 -3.098789 4.356365 -1.001119 45 1 0 5.085995 -0.768541 2.306833 46 1 0 3.137357 -0.300002 -1.477272 47 1 0 7.227819 -0.154581 1.292063 48 1 0 5.298343 0.314862 -2.512175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858867 7 N 5.852268 4.488353 6.283964 2.841157 1.350206 8 N 7.008608 4.511491 5.880377 4.799394 2.183562 9 N 9.328481 12.824438 15.686448 9.475165 11.222679 10 C 3.786651 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883945 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310580 5.664833 19 C 6.520936 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101264 2.349997 4.127290 4.583628 21 C 5.785901 3.399348 5.780878 4.212635 1.338861 22 C 1.710311 5.996473 10.105911 5.029163 5.791539 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066795 5.110364 6.666142 25 C 6.972025 4.996952 6.157707 4.057076 2.083995 26 C 4.692373 8.702033 12.365271 6.453768 7.744215 27 C 4.963142 8.060645 11.000233 4.866808 6.836171 28 C 6.063411 9.975124 13.459813 7.382112 8.796683 29 C 6.277318 9.418892 12.211800 6.037363 8.005846 30 C 6.748412 10.301499 13.394089 7.206637 8.917405 31 C 8.171194 11.689845 14.646603 8.435503 10.172361 32 H 2.788438 2.392065 6.060896 3.296001 4.032905 33 H 3.236829 3.872038 7.397229 2.524694 2.072516 34 H 3.184698 2.297483 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910274 2.510473 5.181424 36 H 4.820695 3.960182 5.425542 3.092617 5.111943 37 H 3.909466 4.667609 7.042275 3.831247 5.900320 38 H 5.131442 4.526932 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938967 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648171 2.990834 5.848376 4.863906 2.123795 43 H 2.442502 6.799930 11.062957 6.058422 6.586840 44 H 7.925250 5.990230 6.566740 4.655622 3.121582 45 H 4.421345 8.664790 12.603422 6.928514 7.922059 46 H 4.892423 7.452339 10.082105 3.978342 6.234527 47 H 6.760323 10.823913 14.448650 8.405939 9.670289 48 H 7.097916 9.901294 12.328190 6.218957 8.363614 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927261 13.014603 0.000000 10 C 3.206179 2.955331 4.401943 10.344242 0.000000 11 C 2.479799 4.452500 5.824847 10.010198 1.553488 12 C 3.578344 2.420361 3.594056 10.432445 1.543457 13 C 4.636144 3.281024 4.147219 11.760405 1.526419 14 C 2.980721 5.377092 6.881304 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074048 4.245552 12.877107 2.557947 17 C 5.434148 3.598442 4.517669 12.113641 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826866 4.960196 4.705581 14.159945 3.846170 20 C 6.768939 4.565541 4.953567 13.457542 3.829731 21 C 6.083408 2.197314 1.321092 12.484056 3.520773 22 C 2.309352 6.452592 7.902832 7.752256 4.739257 23 C 7.345175 5.140464 5.021260 14.397394 4.310279 24 C 2.448508 6.838678 8.751087 5.378752 5.505905 25 C 6.509603 1.320303 1.352112 12.077610 4.057655 26 C 3.734552 7.966551 9.785657 4.820137 6.773426 27 C 2.820569 6.749415 8.844492 4.820504 5.594704 28 C 4.865310 8.866007 10.773631 3.501919 7.877852 29 C 4.202024 7.785977 9.923283 3.501742 6.886289 30 C 5.056063 8.788653 10.840602 2.586256 7.930879 31 C 6.448529 9.942095 12.019650 1.159566 9.250666 32 H 3.318612 4.916886 5.905596 10.905062 2.132820 33 H 3.018088 2.715260 4.196049 9.464994 2.150613 34 H 3.977918 3.295398 3.911182 11.034234 2.194112 35 H 2.727932 5.317470 7.084607 9.207683 2.809729 36 H 4.013361 5.452002 6.765721 10.959807 2.750795 37 H 3.219161 6.383883 7.831073 10.051009 3.485419 38 H 3.790172 2.022801 4.123735 9.716931 1.926986 39 H 5.191713 3.547280 4.890955 11.394993 2.708223 40 H 7.568751 5.763572 5.187665 15.010987 4.704393 41 H 7.498582 5.172761 5.592550 13.845925 4.699424 42 H 6.386908 3.221634 2.148621 13.041223 3.915792 43 H 3.348711 7.281880 8.626985 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325481 4.891234 45 H 4.094918 8.304014 9.957242 5.620078 7.044826 46 H 2.438957 6.065964 8.218829 5.636973 4.839064 47 H 5.828520 9.780628 11.619431 3.483780 8.844224 48 H 4.828578 7.985693 10.188131 3.483552 7.229987 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538434 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432155 5.994424 5.376884 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544366 6.993955 5.289877 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641930 8.275847 6.581943 4.716048 27 C 5.193732 5.855722 7.017951 5.293070 4.109124 28 C 7.334761 7.787342 9.377852 7.640412 5.960100 29 C 6.552105 7.126241 8.283892 6.557437 5.490832 30 C 7.512357 8.003358 9.385772 7.633688 6.287965 31 C 8.884060 9.332885 10.683608 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640808 6.466017 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944662 2.859096 3.758302 6.230454 5.516815 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436095 4.443676 4.779939 7.212148 7.011184 45 H 6.334655 6.773579 8.533621 6.910609 4.843366 46 H 4.539868 5.300249 6.186444 4.506435 3.702116 47 H 8.272125 8.666221 10.353246 8.623477 6.853537 48 H 7.012096 7.590838 8.540844 6.864715 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410797 4.182206 6.836692 4.138305 4.804056 22 C 6.631746 7.218621 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083567 25 C 4.525766 4.135539 7.347484 5.119589 4.766153 26 C 9.090105 9.062555 2.502867 10.451028 10.430056 27 C 8.091978 7.500410 2.474437 9.379321 8.864630 28 C 10.282387 10.051941 3.768524 11.633244 11.429354 29 C 9.407844 8.663114 3.750576 10.676634 10.014328 30 C 10.429530 9.877756 4.258802 11.740450 11.245533 31 C 11.772411 11.092396 5.685472 13.067281 12.448000 32 H 2.762491 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234473 5.202709 35 H 4.557750 3.782407 4.045059 5.572971 4.940525 36 H 3.381214 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300787 5.513565 5.517196 38 H 3.949286 2.842456 4.895572 4.994729 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353326 4.695456 7.065949 4.017548 5.210538 43 H 7.544094 8.250254 2.210294 8.889740 9.512438 44 H 5.393296 4.648491 8.085404 5.858485 5.160685 45 H 9.206253 9.448583 2.733140 10.574170 10.794229 46 H 7.338478 6.552894 2.660272 8.577184 7.901436 47 H 11.206775 11.074436 4.640910 12.568381 12.452182 48 H 9.750479 8.750916 4.615154 10.960839 10.063865 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761448 8.801051 0.000000 24 C 7.896502 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202267 8.122704 0.000000 26 C 8.912049 3.017856 11.033332 1.399103 9.211209 27 C 8.141752 3.764941 9.692268 1.398723 8.032232 28 C 9.995419 4.397586 12.129768 2.417553 10.092148 29 C 9.312760 4.943827 10.918460 2.418304 9.024366 30 C 10.181279 5.202190 12.082165 2.792497 10.010664 31 C 11.436566 6.605410 13.347088 4.219186 11.124007 32 H 4.767349 4.221305 4.829482 5.677520 5.908321 33 H 3.238306 3.781001 6.088313 4.662173 3.880042 34 H 2.642330 4.406377 5.187465 5.937625 4.126721 35 H 6.316114 4.846486 5.701580 4.826163 6.494174 36 H 5.972460 5.788610 4.296659 6.344204 6.424803 37 H 6.863821 4.692737 5.909573 5.329493 7.510080 38 H 3.744417 5.590450 5.040291 5.599655 3.221452 39 H 4.668045 7.182965 3.362981 7.318974 4.213245 40 H 4.590022 8.502952 2.156413 9.959692 5.817716 41 H 5.635130 9.354001 2.137026 9.740809 5.273947 42 H 1.077115 6.822411 4.895928 8.238582 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504430 5.727309 8.732710 1.077061 45 H 9.000440 2.719285 11.276691 2.156617 9.517821 46 H 7.565561 4.027280 8.792242 2.139469 7.354104 47 H 10.826320 5.055451 13.115517 3.397027 10.980768 48 H 9.686639 5.882197 11.069705 3.398080 9.185906 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492685 8.367459 33 H 5.702901 5.016315 6.812736 6.247519 7.052022 34 H 6.926228 6.456382 8.163929 7.768385 8.540113 35 H 6.178331 4.575636 7.103825 5.757335 6.927434 36 H 7.654052 6.268884 8.694930 7.498404 8.630634 37 H 6.517164 5.458854 7.590531 6.699490 7.673558 38 H 6.893256 5.305099 7.759366 6.383476 7.540661 39 H 8.694853 6.926529 9.576438 7.997210 9.270030 40 H 11.122622 10.213095 12.353224 11.537703 12.547847 41 H 11.112818 9.388826 12.037331 10.458804 11.743694 42 H 9.189164 8.637832 10.351407 9.863921 10.662911 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824019 8.502800 10.603631 9.387271 10.406474 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370294 3.318742 0.000000 34 H 9.910109 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970883 2.478177 4.894820 4.821650 1.768291 38 H 8.713530 4.021779 2.544967 3.482257 3.454438 39 H 10.416540 4.278551 4.487977 4.651809 3.448762 40 H 13.901117 4.516159 6.118424 4.701613 6.455990 41 H 12.881674 5.766111 6.551622 6.204152 5.486878 42 H 11.964174 4.685931 3.630312 2.540546 6.708155 43 H 6.614304 5.154664 4.596283 5.166267 5.904619 44 H 11.432568 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834512 5.858909 6.894073 6.664677 46 H 4.584586 5.546182 4.578735 5.999450 3.685728 47 H 2.667728 8.937564 7.673780 8.976758 8.131344 48 H 2.667347 8.015278 6.767127 8.330939 5.952943 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061802 4.609108 2.381026 0.000000 40 H 4.977627 6.181692 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206943 6.988947 4.556938 5.337554 4.233917 43 H 6.830299 5.665757 6.565537 8.234424 9.341185 44 H 7.102128 8.264603 3.738329 4.569026 6.585341 45 H 7.989601 6.769731 7.381929 9.192479 11.158720 46 H 5.410890 4.803066 4.450048 5.924897 9.460805 47 H 9.690198 8.521547 8.767027 10.624913 13.251733 48 H 7.718302 7.075650 6.509036 7.981470 11.877597 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392880 7.468906 0.000000 44 H 5.468212 4.156292 9.291957 0.000000 45 H 11.550364 9.158284 2.244303 10.207738 0.000000 46 H 8.378530 8.120825 4.776523 7.797307 4.282076 47 H 13.082082 11.137483 4.688808 11.499833 2.448288 48 H 10.402332 10.322815 6.323705 9.440809 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009126982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610965557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2790 2597. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000596 -0.000003529 -0.000001945 2 9 0.000000393 -0.000003328 -0.000000880 3 9 0.000000165 0.000000016 -0.000000504 4 8 -0.000000213 0.000001286 0.000000642 5 7 -0.000000525 -0.000001704 0.000003230 6 7 0.000000281 0.000000009 -0.000001262 7 7 -0.000000958 -0.000000311 0.000003486 8 7 -0.000001253 -0.000002815 0.000004817 9 7 -0.000000274 0.000004850 0.000000303 10 6 0.000000091 -0.000000302 -0.000000039 11 6 0.000000413 -0.000000598 -0.000001803 12 6 -0.000000170 -0.000001927 0.000001289 13 6 0.000000066 -0.000000198 -0.000000079 14 6 0.000000636 0.000001016 -0.000003109 15 6 0.000000607 -0.000000801 -0.000001825 16 6 0.000000128 -0.000001787 -0.000000421 17 6 -0.000000165 0.000001423 0.000000057 18 6 0.000000229 -0.000000745 -0.000001690 19 6 0.000000358 -0.000001695 -0.000000658 20 6 -0.000000145 0.000001504 0.000000027 21 6 -0.000000639 -0.000002543 0.000003841 22 6 0.000000510 -0.000002280 -0.000001566 23 6 0.000000027 -0.000000058 -0.000000460 24 6 0.000000265 0.000000491 -0.000000987 25 6 -0.000000726 -0.000000030 0.000005596 26 6 0.000000161 -0.000000191 -0.000001007 27 6 0.000000015 0.000002329 -0.000000617 28 6 0.000000101 0.000000944 -0.000000733 29 6 -0.000000132 0.000003419 -0.000000146 30 6 0.000000021 0.000002806 -0.000000489 31 6 -0.000000684 0.000003775 0.000000299 32 1 0.000000637 -0.000001813 -0.000002394 33 1 -0.000000245 -0.000001602 0.000001641 34 1 0.000000042 -0.000003154 0.000000789 35 1 0.000000406 0.000002190 -0.000002569 36 1 0.000000600 0.000001339 -0.000003176 37 1 0.000000898 0.000000741 -0.000004422 38 1 -0.000000532 0.000001468 0.000001932 39 1 -0.000000261 0.000002614 0.000000469 40 1 0.000000408 -0.000002922 -0.000001023 41 1 -0.000000229 0.000002770 0.000000242 42 1 -0.000000316 -0.000004157 0.000003024 43 1 0.000000630 -0.000003378 -0.000001609 44 1 -0.000001372 0.000000408 0.000006186 45 1 0.000000403 -0.000001575 -0.000001348 46 1 -0.000000033 0.000002837 -0.000000524 47 1 0.000000134 0.000000384 -0.000000685 48 1 -0.000000353 0.000004825 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 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 0.000000374 RMS 0.000000076 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -7.73D-12 DEPred=-1.18D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.37801544D-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: 0.29407 0.70593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 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-0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.902962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564377 2.599744 2 9 0 -3.557550 -0.955310 1.729926 3 9 0 -6.923244 -0.957191 -1.512703 4 8 0 -0.782805 0.323102 -1.210244 5 7 0 -2.190553 1.985936 0.815605 6 7 0 1.565211 -1.041312 0.233664 7 7 0 -1.982726 2.729268 -0.292241 8 7 0 -3.806391 3.454606 0.811086 9 7 0 8.667102 0.760884 -1.745551 10 6 0 -1.503992 -0.181537 -0.113309 11 6 0 -0.863007 -1.542943 0.272741 12 6 0 -1.380972 0.814009 1.059728 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470671 -0.935654 15 6 0 0.493458 -1.360922 0.887018 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407211 -0.213261 -1.795954 18 6 0 2.658375 -0.932554 1.061915 19 6 0 -5.260544 -0.969103 0.133824 20 6 0 -4.733948 -0.399374 -2.159469 21 6 0 -3.286355 2.421589 1.449619 22 6 0 2.399050 -1.179722 2.382772 23 6 0 -5.637135 -0.774503 -1.182899 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976783 3.597030 -0.247060 26 6 0 5.120954 -0.528530 1.253777 27 6 0 4.037086 -0.265663 -0.881600 28 6 0 6.333033 -0.185155 0.687670 29 6 0 5.244465 0.078333 -1.459407 30 6 0 6.401145 0.120766 -0.675781 31 6 0 7.651174 0.474073 -1.265734 32 1 0 -1.516319 -1.984650 1.025793 33 1 0 -0.338652 1.115814 1.145263 34 1 0 -1.705261 0.377014 1.998951 35 1 0 -0.101528 -2.047640 -1.677064 36 1 0 -1.756193 -2.607060 -1.386139 37 1 0 -0.393822 -3.444339 -0.632722 38 1 0 -1.026854 1.259210 -1.300686 39 1 0 -2.679466 0.074664 -2.539642 40 1 0 -5.971752 -1.258838 0.891605 41 1 0 -5.066912 -0.258240 -3.176689 42 1 0 -3.653779 1.967932 2.354809 43 1 0 3.073763 -1.158461 3.221040 44 1 0 -3.098798 4.356370 -1.001099 45 1 0 5.085983 -0.768471 2.306848 46 1 0 3.137376 -0.300069 -1.477291 47 1 0 7.227810 -0.154522 1.292078 48 1 0 5.298365 0.314785 -2.512193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941211 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075659 4.858873 7 N 5.852260 4.488357 6.283966 2.841158 1.350206 8 N 7.008601 4.511491 5.880368 4.799392 2.183562 9 N 9.328481 12.824445 15.686456 9.475176 11.222698 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543378 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251758 9.921527 4.310580 5.664835 19 C 6.520934 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399349 5.780872 4.212634 1.338862 22 C 1.710311 5.996470 10.105910 5.029160 5.791534 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066797 5.110368 6.666149 25 C 6.972018 4.996955 6.157706 4.057076 2.083995 26 C 4.692372 8.702029 12.365269 6.453763 7.744203 27 C 4.963143 8.060656 11.000243 4.866827 6.836204 28 C 6.063410 9.975122 13.459813 7.382110 8.796676 29 C 6.277319 9.418903 12.211810 6.037382 8.005881 30 C 6.748412 10.301504 13.394095 7.206645 8.917420 31 C 8.171194 11.689851 14.646610 8.435513 10.172379 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236822 3.872039 7.397228 2.524694 2.072516 34 H 3.184692 2.297484 6.429554 3.339575 2.055346 35 H 4.386820 4.974420 6.910275 2.510474 5.181424 36 H 4.820697 3.960180 5.425542 3.092616 5.111943 37 H 3.909472 4.667606 7.042274 3.831247 5.900320 38 H 5.131435 4.526934 6.302761 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938964 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648165 2.990833 5.848367 4.863904 2.123796 43 H 2.442501 6.799927 11.062956 6.058418 6.586834 44 H 7.925243 5.990233 6.566739 4.655622 3.121582 45 H 4.421344 8.664780 12.603417 6.928502 7.922028 46 H 4.892425 7.452356 10.082119 3.978376 6.234582 47 H 6.760321 10.823907 14.448647 8.405932 9.670271 48 H 7.097917 9.901310 12.328205 6.218984 8.363664 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927282 13.014629 0.000000 10 C 3.206183 2.955332 4.401941 10.344251 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578350 2.420361 3.594055 10.432459 1.543457 13 C 4.636147 3.281026 4.147214 11.760413 1.526419 14 C 2.980718 5.377093 6.881300 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245548 12.877115 2.557947 17 C 5.434151 3.598442 4.517660 12.113651 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826867 4.960199 4.705576 14.159952 3.846170 20 C 6.768942 4.565541 4.953556 13.457551 3.829731 21 C 6.083414 2.197314 1.321092 12.484077 3.520771 22 C 2.309352 6.452586 7.902828 7.752256 4.739254 23 C 7.345177 5.140465 5.021251 14.397402 4.310279 24 C 2.448508 6.838685 8.751097 5.378752 5.505909 25 C 6.509609 1.320303 1.352112 12.077634 4.057655 26 C 3.734553 7.966537 9.785645 4.820137 6.773422 27 C 2.820570 6.749452 8.844531 4.820504 5.594720 28 C 4.865311 8.865999 10.773625 3.501919 7.877851 29 C 4.202024 7.786015 9.923324 3.501742 6.886304 30 C 5.056064 8.788669 10.840621 2.586256 7.930886 31 C 6.448530 9.942114 12.019674 1.159566 9.250674 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018096 2.715259 4.196050 9.465009 2.150614 34 H 3.977923 3.295398 3.911182 11.034245 2.194112 35 H 2.727929 5.317471 7.084604 9.207680 2.809729 36 H 4.013360 5.452002 6.765715 10.959804 2.750794 37 H 3.219157 6.383884 7.831070 10.051001 3.485419 38 H 3.790176 2.022802 4.123733 9.716945 1.926986 39 H 5.191716 3.547278 4.890945 11.395003 2.708223 40 H 7.568752 5.763576 5.187661 15.010993 4.704393 41 H 7.498584 5.172760 5.592538 13.845935 4.699424 42 H 6.386913 3.221634 2.148621 13.041244 3.915790 43 H 3.348711 7.281873 8.626980 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325507 4.891234 45 H 4.094919 8.303980 9.957208 5.620078 7.044814 46 H 2.438957 6.066026 8.218890 5.636973 4.839090 47 H 5.828522 9.780608 11.619413 3.483780 8.844219 48 H 4.828578 7.985750 10.188191 3.483552 7.230009 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544372 6.993958 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641921 8.275843 6.581949 4.716049 27 C 5.193733 5.855749 7.017964 5.293059 4.109125 28 C 7.334763 7.787337 9.377851 7.640417 5.960101 29 C 6.552106 7.126267 8.283905 6.557427 5.490832 30 C 7.512359 8.003370 9.385779 7.633686 6.287966 31 C 8.884061 9.332898 10.683616 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885730 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758297 6.230451 5.516815 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334657 6.773555 8.533611 6.910623 4.843367 46 H 4.539869 5.300292 6.186464 4.506413 3.702117 47 H 8.272127 8.666208 10.353241 8.623486 6.853537 48 H 7.012097 7.590875 8.540863 6.864699 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182199 6.836696 4.138301 4.804048 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083570 25 C 4.525768 4.135536 7.347486 5.119591 4.766149 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091989 7.500423 2.474437 9.379331 8.864641 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407856 8.663128 3.750576 10.676644 10.014341 30 C 10.429536 9.877764 4.258803 11.740455 11.245540 31 C 11.772418 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830867 4.305379 3.980724 4.797096 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202708 35 H 4.557750 3.782409 4.045058 5.572971 4.940527 36 H 3.381213 2.936679 5.318398 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353321 4.695448 7.065953 4.017542 5.210529 43 H 7.544091 8.250252 2.210294 8.889738 9.512436 44 H 5.393298 4.648488 8.085406 5.858486 5.160682 45 H 9.206244 9.448575 2.733141 10.574162 10.794223 46 H 7.338496 6.552915 2.660272 8.577200 7.901453 47 H 11.206770 11.074433 4.640910 12.568376 12.452180 48 H 9.750495 8.750936 4.615154 10.960855 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896510 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202265 8.122712 0.000000 26 C 8.912038 3.017854 11.033330 1.399103 9.211195 27 C 8.141787 3.764942 9.692278 1.398723 8.032272 28 C 9.995414 4.397585 12.129768 2.417553 10.092141 29 C 9.312797 4.943827 10.918471 2.418304 9.024408 30 C 10.181296 5.202190 12.082171 2.792497 10.010682 31 C 11.436586 6.605410 13.347095 4.219186 11.124029 32 H 4.767348 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780996 6.088313 4.662180 3.880042 34 H 2.642331 4.406373 5.187464 5.937630 4.126722 35 H 6.316113 4.846488 5.701580 4.826161 6.494174 36 H 5.972456 5.788612 4.296659 6.344203 6.424801 37 H 6.863819 4.692741 5.909573 5.329490 7.510079 38 H 3.744416 5.590444 5.040293 5.599659 3.221452 39 H 4.668037 7.182964 3.362981 7.318978 4.213239 40 H 4.590020 8.502950 2.156412 9.959694 5.817719 41 H 5.635121 9.354000 2.137026 9.740812 5.273942 42 H 1.077115 6.822408 4.895919 8.238591 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727308 8.732718 1.077061 45 H 9.000409 2.719283 11.276685 2.156618 9.517785 46 H 7.565616 4.027282 8.792257 2.139469 7.354168 47 H 10.826303 5.055449 13.115514 3.397027 10.980747 48 H 9.686691 5.882198 11.069721 3.398080 9.185969 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702890 5.016347 6.812730 6.247550 7.052035 34 H 6.926220 6.456405 8.163924 7.768407 8.540122 35 H 6.178337 4.575624 7.103830 5.757324 6.927432 36 H 7.654058 6.268874 8.694935 7.498395 8.630632 37 H 6.517175 5.458833 7.590539 6.699470 7.673552 38 H 6.893246 5.305126 7.759361 6.383503 7.540672 39 H 8.694851 6.926543 9.576439 7.997225 9.270038 40 H 11.122619 10.213104 12.353223 11.537712 12.547852 41 H 11.112817 9.388837 12.037332 10.458816 11.743702 42 H 9.189154 8.637865 10.351403 9.863954 10.662927 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824003 8.502841 10.603623 9.387315 10.406493 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370308 3.318743 0.000000 34 H 9.910120 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970876 2.478177 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544966 3.482256 3.454438 39 H 10.416549 4.278552 4.487976 4.651808 3.448765 40 H 13.901122 4.516159 6.118425 4.701613 6.455989 41 H 12.881682 5.766113 6.551621 6.204151 5.486881 42 H 11.964193 4.685929 3.630313 2.540547 6.708152 43 H 6.614303 5.154663 4.596276 5.166262 5.904620 44 H 11.432592 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834514 5.858880 6.894050 6.664690 46 H 4.584586 5.546180 4.578787 5.999486 3.685704 47 H 2.667728 8.937565 7.673764 8.976746 8.131353 48 H 2.667347 8.015277 6.767170 8.330970 5.952927 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337546 4.233912 43 H 6.830301 5.665762 6.565531 8.234422 9.341182 44 H 7.102126 8.264602 3.738329 4.569021 6.585344 45 H 7.989614 6.769756 7.381908 9.192472 11.158712 46 H 5.410872 4.803028 4.450095 5.924919 9.460820 47 H 9.690207 8.521562 8.767014 10.624911 13.251729 48 H 7.718288 7.075620 6.509077 7.981491 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392879 7.468903 0.000000 44 H 5.468207 4.156292 9.291950 0.000000 45 H 11.550358 9.158255 2.244297 10.207700 0.000000 46 H 8.378546 8.120875 4.776526 7.797374 4.282076 47 H 13.082080 11.137468 4.688805 11.499810 2.448288 48 H 10.402350 10.322863 6.323706 9.440877 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006914455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608752996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000731 -0.000003263 -0.000002073 2 9 0.000000406 -0.000003341 -0.000000798 3 9 0.000000101 0.000000010 -0.000000527 4 8 -0.000000244 0.000001388 0.000000634 5 7 -0.000000436 -0.000001706 0.000002889 6 7 0.000000304 0.000000143 -0.000001500 7 7 -0.000000970 -0.000000295 0.000003982 8 7 -0.000001080 -0.000002188 0.000004943 9 7 -0.000000401 0.000004824 0.000000371 10 6 -0.000000007 -0.000000275 0.000000032 11 6 0.000000446 -0.000000603 -0.000001864 12 6 -0.000000202 -0.000001778 0.000001343 13 6 0.000000045 -0.000000218 -0.000000162 14 6 0.000000598 0.000001010 -0.000003094 15 6 0.000000324 -0.000001063 -0.000001634 16 6 0.000000258 -0.000001718 -0.000000587 17 6 -0.000000122 0.000001397 0.000000180 18 6 0.000000404 -0.000000687 -0.000001171 19 6 0.000000243 -0.000001706 -0.000000683 20 6 -0.000000092 0.000001504 0.000000029 21 6 -0.000000504 -0.000002906 0.000003704 22 6 0.000000490 -0.000002468 -0.000001669 23 6 0.000000105 -0.000000051 -0.000000412 24 6 0.000000151 0.000000481 -0.000000963 25 6 -0.000000952 -0.000000451 0.000005272 26 6 0.000000307 -0.000000196 -0.000001019 27 6 -0.000000037 0.000002351 -0.000000634 28 6 0.000000084 0.000000906 -0.000000728 29 6 -0.000000127 0.000003474 -0.000000229 30 6 -0.000000093 0.000002741 -0.000000245 31 6 -0.000000317 0.000003876 0.000000093 32 1 0.000000643 -0.000001812 -0.000002377 33 1 -0.000000257 -0.000001633 0.000001649 34 1 0.000000048 -0.000003161 0.000000785 35 1 0.000000416 0.000002200 -0.000002592 36 1 0.000000605 0.000001336 -0.000003182 37 1 0.000000912 0.000000718 -0.000004421 38 1 -0.000000500 0.000001423 0.000001899 39 1 -0.000000284 0.000002597 0.000000476 40 1 0.000000411 -0.000002916 -0.000001008 41 1 -0.000000238 0.000002761 0.000000240 42 1 -0.000000402 -0.000004206 0.000003118 43 1 0.000000572 -0.000003406 -0.000001717 44 1 -0.000001386 0.000000437 0.000006204 45 1 0.000000393 -0.000001629 -0.000001348 46 1 -0.000000096 0.000002878 -0.000000558 47 1 0.000000111 0.000000341 -0.000000726 48 1 -0.000000358 0.000004881 0.000000079 ------------------------------------------------------------------- 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 0.000000100 RMS 0.000000026 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.18D-11 DEPred=-2.90D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.32703218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71370 0.28630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.976426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564378 2.599746 2 9 0 -3.557551 -0.955308 1.729927 3 9 0 -6.923244 -0.957192 -1.512703 4 8 0 -0.782804 0.323100 -1.210244 5 7 0 -2.190552 1.985937 0.815602 6 7 0 1.565211 -1.041313 0.233666 7 7 0 -1.982725 2.729268 -0.292244 8 7 0 -3.806391 3.454606 0.811080 9 7 0 8.667099 0.760888 -1.745552 10 6 0 -1.503991 -0.181537 -0.113309 11 6 0 -0.863007 -1.542944 0.272743 12 6 0 -1.380971 0.814010 1.059727 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774514 -2.470673 -0.935650 15 6 0 0.493457 -1.360922 0.887020 16 6 0 -3.929609 -0.773158 0.442978 17 6 0 -3.407210 -0.213263 -1.795954 18 6 0 2.658375 -0.932555 1.061917 19 6 0 -5.260544 -0.969102 0.133824 20 6 0 -4.733947 -0.399376 -2.159470 21 6 0 -3.286355 2.421591 1.449616 22 6 0 2.399050 -1.179722 2.382773 23 6 0 -5.637134 -0.774503 -1.182899 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976781 3.597030 -0.247063 26 6 0 5.120956 -0.528541 1.253775 27 6 0 4.037083 -0.265652 -0.881597 28 6 0 6.333034 -0.185164 0.687668 29 6 0 5.244461 0.078345 -1.459405 30 6 0 6.401144 0.120768 -0.675781 31 6 0 7.651172 0.474076 -1.265735 32 1 0 -1.516320 -1.984650 1.025795 33 1 0 -0.338652 1.115815 1.145262 34 1 0 -1.705261 0.377016 1.998950 35 1 0 -0.101528 -2.047643 -1.677062 36 1 0 -1.756194 -2.607062 -1.386136 37 1 0 -0.393822 -3.444340 -0.632717 38 1 0 -1.026853 1.259207 -1.300687 39 1 0 -2.679465 0.074661 -2.539642 40 1 0 -5.971752 -1.258836 0.891605 41 1 0 -5.066911 -0.258243 -3.176690 42 1 0 -3.653780 1.967933 2.354806 43 1 0 3.073763 -1.158460 3.221042 44 1 0 -3.098795 4.356369 -1.001104 45 1 0 5.085987 -0.768491 2.306843 46 1 0 3.137370 -0.300051 -1.477286 47 1 0 7.227813 -0.154540 1.292073 48 1 0 5.298359 0.314805 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941213 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858872 7 N 5.852262 4.488357 6.283966 2.841158 1.350206 8 N 7.008604 4.511489 5.880365 4.799391 2.183562 9 N 9.328481 12.824443 15.686453 9.475173 11.222693 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140885 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520935 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127290 4.583626 21 C 5.785896 3.399348 5.780871 4.212634 1.338862 22 C 1.710311 5.996471 10.105910 5.029160 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066797 5.110367 6.666148 25 C 6.972020 4.996955 6.157707 4.057076 2.083995 26 C 4.692372 8.702030 12.365270 6.453764 7.744207 27 C 4.963143 8.060654 11.000240 4.866821 6.836196 28 C 6.063410 9.975123 13.459813 7.382111 8.796679 29 C 6.277319 9.418901 12.211807 6.037377 8.005872 30 C 6.748412 10.301503 13.394093 7.206643 8.917417 31 C 8.171193 11.689850 14.646607 8.435510 10.172375 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236824 3.872040 7.397228 2.524694 2.072516 34 H 3.184694 2.297485 6.429554 3.339575 2.055346 35 H 4.386819 4.974420 6.910275 2.510473 5.181424 36 H 4.820697 3.960180 5.425541 3.092616 5.111943 37 H 3.909471 4.667606 7.042275 3.831247 5.900320 38 H 5.131437 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892259 40 H 6.938966 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648168 2.990832 5.848365 4.863904 2.123796 43 H 2.442501 6.799928 11.062956 6.058418 6.586834 44 H 7.925245 5.990234 6.566740 4.655622 3.121583 45 H 4.421344 8.664783 12.603418 6.928505 7.922038 46 H 4.892425 7.452351 10.082115 3.978366 6.234568 47 H 6.760322 10.823909 14.448648 8.405934 9.670277 48 H 7.097917 9.901306 12.328200 6.218977 8.363651 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927277 13.014624 0.000000 10 C 3.206182 2.955332 4.401940 10.344248 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578349 2.420361 3.594055 10.432456 1.543457 13 C 4.636147 3.281026 4.147212 11.760410 1.526419 14 C 2.980718 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074051 4.245547 12.877113 2.557947 17 C 5.434150 3.598442 4.517658 12.113648 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705574 14.159950 3.846170 20 C 6.768941 4.565541 4.953554 13.457548 3.829731 21 C 6.083413 2.197314 1.321092 12.484073 3.520770 22 C 2.309352 6.452587 7.902829 7.752256 4.739254 23 C 7.345176 5.140465 5.021249 14.397400 4.310279 24 C 2.448508 6.838684 8.751096 5.378752 5.505908 25 C 6.509609 1.320303 1.352112 12.077628 4.057656 26 C 3.734553 7.966541 9.785651 4.820137 6.773423 27 C 2.820570 6.749442 8.844522 4.820504 5.594716 28 C 4.865311 8.866002 10.773630 3.501919 7.877851 29 C 4.202024 7.786006 9.923315 3.501742 6.886300 30 C 5.056063 8.788665 10.840618 2.586256 7.930884 31 C 6.448529 9.942110 12.019670 1.159566 9.250672 32 H 3.318611 4.916887 5.905593 10.905061 2.132821 33 H 3.018095 2.715259 4.196050 9.465006 2.150613 34 H 3.977923 3.295398 3.911182 11.034243 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452003 6.765714 10.959804 2.750794 37 H 3.219157 6.383884 7.831069 10.051002 3.485419 38 H 3.790175 2.022802 4.123733 9.716941 1.926986 39 H 5.191715 3.547278 4.890943 11.395000 2.708223 40 H 7.568752 5.763576 5.187659 15.010991 4.704393 41 H 7.498584 5.172760 5.592536 13.845932 4.699424 42 H 6.386913 3.221634 2.148621 13.041241 3.915789 43 H 3.348711 7.281873 8.626981 7.722458 5.747008 44 H 7.239653 2.096558 2.144267 12.325501 4.891235 45 H 4.094919 8.303990 9.957220 5.620078 7.044818 46 H 2.438957 6.066010 8.218874 5.636973 4.839083 47 H 5.828521 9.780615 11.619421 3.483780 8.844220 48 H 4.828578 7.985735 10.188176 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483989 17 C 3.538435 3.649089 1.392205 3.573110 4.871414 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544371 6.993957 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148110 6.641924 8.275844 6.581947 4.716049 27 C 5.193732 5.855742 7.017960 5.293061 4.109124 28 C 7.334762 7.787339 9.377852 7.640415 5.960101 29 C 6.552105 7.126260 8.283902 6.557429 5.490832 30 C 7.512358 8.003367 9.385777 7.633686 6.287966 31 C 8.884060 9.332895 10.683613 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773563 8.533614 6.910619 4.843366 46 H 4.539868 5.300281 6.186459 4.506419 3.702117 47 H 8.272126 8.666212 10.353242 8.623483 6.853537 48 H 7.012097 7.590865 8.540857 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410794 4.182198 6.836696 4.138300 4.804047 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715277 1.466499 9.231357 9.083569 25 C 4.525769 4.135537 7.347486 5.119591 4.766151 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091986 7.500419 2.474437 9.379328 8.864638 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407853 8.663124 3.750576 10.676641 10.014337 30 C 10.429534 9.877761 4.258803 11.740454 11.245538 31 C 11.772416 11.092402 5.685472 13.067285 12.448006 32 H 2.762491 3.830867 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631106 5.440120 5.704005 34 H 2.948165 4.200757 4.651272 4.234474 5.202709 35 H 4.557750 3.782409 4.045058 5.572971 4.940527 36 H 3.381213 2.936679 5.318398 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353319 4.695447 7.065953 4.017540 5.210528 43 H 7.544092 8.250252 2.210294 8.889738 9.512436 44 H 5.393299 4.648489 8.085405 5.858487 5.160683 45 H 9.206247 9.448577 2.733140 10.574165 10.794225 46 H 7.338491 6.552909 2.660272 8.577195 7.901448 47 H 11.206771 11.074433 4.640910 12.568378 12.452180 48 H 9.750491 8.750930 4.615154 10.960850 10.063877 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761441 8.801050 0.000000 24 C 7.896510 2.531827 9.738162 0.000000 25 C 2.087154 7.657216 5.202267 8.122710 0.000000 26 C 8.912043 3.017854 11.033331 1.399103 9.211199 27 C 8.141779 3.764942 9.692275 1.398724 8.032262 28 C 9.995418 4.397585 12.129768 2.417553 10.092144 29 C 9.312788 4.943827 10.918468 2.418304 9.024397 30 C 10.181293 5.202190 12.082170 2.792497 10.010678 31 C 11.436582 6.605410 13.347093 4.219186 11.124024 32 H 4.767347 4.221306 4.829482 5.677520 5.908322 33 H 3.238307 3.780996 6.088313 4.662179 3.880042 34 H 2.642331 4.406373 5.187465 5.937630 4.126722 35 H 6.316112 4.846487 5.701580 4.826161 6.494175 36 H 5.972456 5.788612 4.296659 6.344203 6.424802 37 H 6.863818 4.692741 5.909573 5.329490 7.510080 38 H 3.744416 5.590444 5.040293 5.599658 3.221453 39 H 4.668037 7.182964 3.362981 7.318976 4.213241 40 H 4.590019 8.502951 2.156413 9.959694 5.817719 41 H 5.635121 9.354000 2.137026 9.740811 5.273944 42 H 1.077115 6.822409 4.895918 8.238590 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727309 8.732716 1.077061 45 H 9.000420 2.719283 11.276687 2.156618 9.517795 46 H 7.565602 4.027281 8.792253 2.139469 7.354150 47 H 10.826310 5.055450 13.115514 3.397027 10.980753 48 H 9.686678 5.882197 11.069716 3.398080 9.185952 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702894 5.016340 6.812733 6.247543 7.052033 34 H 6.926223 6.456399 8.163927 7.768402 8.540120 35 H 6.178335 4.575626 7.103828 5.757326 6.927432 36 H 7.654056 6.268876 8.694933 7.498397 8.630632 37 H 6.517171 5.458838 7.590536 6.699475 7.673553 38 H 6.893249 5.305118 7.759362 6.383495 7.540669 39 H 8.694851 6.926539 9.576439 7.997221 9.270036 40 H 11.122620 10.213101 12.353223 11.537710 12.547851 41 H 11.112817 9.388834 12.037331 10.458812 11.743699 42 H 9.189159 8.637857 10.351407 9.863947 10.662925 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824008 8.502830 10.603626 9.387303 10.406488 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370305 3.318743 0.000000 34 H 9.910117 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970877 2.478177 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544966 3.482256 3.454438 39 H 10.416546 4.278552 4.487976 4.651808 3.448765 40 H 13.901121 4.516159 6.118425 4.701613 6.455989 41 H 12.881679 5.766113 6.551621 6.204151 5.486881 42 H 11.964190 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596277 5.166262 5.904620 44 H 11.432586 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834513 5.858889 6.894058 6.664686 46 H 4.584586 5.546181 4.578773 5.999477 3.685710 47 H 2.667728 8.937565 7.673770 8.976750 8.131350 48 H 2.667347 8.015277 6.767160 8.330962 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609110 2.381026 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337545 4.233910 43 H 6.830301 5.665762 6.565531 8.234422 9.341183 44 H 7.102127 8.264603 3.738330 4.569022 6.585344 45 H 7.989610 6.769748 7.381913 9.192473 11.158715 46 H 5.410876 4.803038 4.450082 5.924912 9.460816 47 H 9.690204 8.521557 8.767018 10.624911 13.251731 48 H 7.718291 7.075628 6.509065 7.981485 11.877607 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468208 4.156292 9.291950 0.000000 45 H 11.550360 9.158266 2.244299 10.207711 0.000000 46 H 8.378541 8.120862 4.776525 7.797356 4.282076 47 H 13.082081 11.137475 4.688806 11.499817 2.448288 48 H 10.402344 10.322851 6.323706 9.440859 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007719871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609558399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2776 2557. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000633 -0.000003179 -0.000002004 2 9 0.000000408 -0.000003336 -0.000000821 3 9 0.000000116 0.000000011 -0.000000525 4 8 -0.000000225 0.000001389 0.000000637 5 7 -0.000000546 -0.000001739 0.000002913 6 7 0.000000308 0.000000155 -0.000001370 7 7 -0.000000655 -0.000000013 0.000004100 8 7 -0.000000724 -0.000001931 0.000005280 9 7 -0.000000441 0.000004807 0.000000393 10 6 0.000000013 -0.000000286 0.000000019 11 6 0.000000444 -0.000000625 -0.000001848 12 6 -0.000000166 -0.000001809 0.000001336 13 6 0.000000041 -0.000000216 -0.000000123 14 6 0.000000595 0.000001014 -0.000003092 15 6 0.000000451 -0.000001100 -0.000001745 16 6 0.000000230 -0.000001732 -0.000000555 17 6 -0.000000130 0.000001403 0.000000148 18 6 0.000000343 -0.000000595 -0.000001348 19 6 0.000000264 -0.000001703 -0.000000692 20 6 -0.000000107 0.000001504 0.000000024 21 6 -0.000000726 -0.000002984 0.000003541 22 6 0.000000553 -0.000002555 -0.000001691 23 6 0.000000088 -0.000000056 -0.000000395 24 6 0.000000161 0.000000498 -0.000000980 25 6 -0.000001362 -0.000000867 0.000004975 26 6 0.000000203 -0.000000199 -0.000001038 27 6 -0.000000050 0.000002317 -0.000000548 28 6 0.000000074 0.000000890 -0.000000594 29 6 -0.000000268 0.000003437 -0.000000276 30 6 -0.000000167 0.000002723 -0.000000245 31 6 -0.000000096 0.000003943 -0.000000011 32 1 0.000000631 -0.000001807 -0.000002375 33 1 -0.000000243 -0.000001634 0.000001651 34 1 0.000000034 -0.000003163 0.000000789 35 1 0.000000415 0.000002200 -0.000002587 36 1 0.000000599 0.000001332 -0.000003187 37 1 0.000000909 0.000000722 -0.000004420 38 1 -0.000000505 0.000001427 0.000001897 39 1 -0.000000277 0.000002604 0.000000470 40 1 0.000000415 -0.000002917 -0.000001014 41 1 -0.000000237 0.000002764 0.000000239 42 1 -0.000000393 -0.000004204 0.000003085 43 1 0.000000594 -0.000003420 -0.000001686 44 1 -0.000001360 0.000000435 0.000006228 45 1 0.000000403 -0.000001605 -0.000001348 46 1 -0.000000062 0.000002863 -0.000000548 47 1 0.000000147 0.000000369 -0.000000717 48 1 -0.000000332 0.000004867 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000226 RMS 0.000000029 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 4.09D-12 DEPred=-2.98D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.13244644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30981 D8 3.02676 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 -0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 0.00000 0.00000 -0.00000 -0.00000 1.97099 D14 -2.23643 0.00000 0.00000 -0.00000 -0.00000 -2.23643 D15 -0.16929 0.00000 0.00000 -0.00000 -0.00000 -0.16929 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01608 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 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 -0.92532 -0.00000 0.00000 -0.00000 -0.00000 -0.92532 D31 1.22948 0.00000 0.00000 0.00000 0.00000 1.22948 D32 -3.00431 -0.00000 0.00000 0.00000 0.00000 -3.00431 D33 -2.98647 -0.00000 0.00000 0.00000 0.00000 -2.98647 D34 -0.83168 0.00000 0.00000 0.00000 0.00000 -0.83168 D35 1.21772 -0.00000 0.00000 0.00000 0.00000 1.21772 D36 1.16954 -0.00000 0.00000 0.00000 0.00000 1.16954 D37 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D38 -0.90945 -0.00000 0.00000 0.00000 0.00000 -0.90945 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89834 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 -0.00000 0.00000 -0.00000 -0.00000 -0.85266 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04002 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93773 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 0.00000 -0.00000 -0.00000 2.20355 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04235 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 -0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 -0.00000 0.00000 -0.00000 -0.00000 1.84479 D64 -1.29077 -0.00000 0.00000 -0.00000 -0.00000 -1.29078 D65 -2.27493 -0.00000 0.00000 -0.00000 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3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07020 -0.00000 0.00000 -0.00002 -0.00002 -3.07022 D90 0.07110 -0.00000 0.00000 -0.00002 -0.00002 0.07108 D91 0.07338 -0.00000 0.00000 -0.00002 -0.00002 0.07335 D92 -3.06852 -0.00000 0.00000 -0.00002 -0.00002 -3.06854 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.099820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564377 2.599742 2 9 0 -3.557550 -0.955314 1.729925 3 9 0 -6.923245 -0.957190 -1.512703 4 8 0 -0.782806 0.323105 -1.210244 5 7 0 -2.190554 1.985936 0.815608 6 7 0 1.565211 -1.041312 0.233663 7 7 0 -1.982727 2.729269 -0.292237 8 7 0 -3.806393 3.454604 0.811090 9 7 0 8.667105 0.760879 -1.745550 10 6 0 -1.503992 -0.181536 -0.113309 11 6 0 -0.863007 -1.542943 0.272739 12 6 0 -1.380972 0.814008 1.059729 13 6 0 -2.968604 -0.394065 -0.487073 14 6 0 -0.774513 -2.470669 -0.935657 15 6 0 0.493458 -1.360921 0.887016 16 6 0 -3.929609 -0.773160 0.442977 17 6 0 -3.407212 -0.213257 -1.795954 18 6 0 2.658375 -0.932553 1.061914 19 6 0 -5.260544 -0.969105 0.133823 20 6 0 -4.733949 -0.399370 -2.159469 21 6 0 -3.286357 2.421587 1.449622 22 6 0 2.399050 -1.179722 2.382770 23 6 0 -5.637135 -0.774502 -1.182899 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976785 3.597029 -0.247056 26 6 0 5.120952 -0.528518 1.253779 27 6 0 4.037090 -0.265677 -0.881604 28 6 0 6.333031 -0.185144 0.687673 29 6 0 5.244469 0.078318 -1.459411 30 6 0 6.401147 0.120763 -0.675781 31 6 0 7.651176 0.474070 -1.265734 32 1 0 -1.516319 -1.984651 1.025790 33 1 0 -0.338653 1.115813 1.145265 34 1 0 -1.705262 0.377011 1.998951 35 1 0 -0.101527 -2.047637 -1.677067 36 1 0 -1.756193 -2.607057 -1.386143 37 1 0 -0.393821 -3.444337 -0.632727 38 1 0 -1.026855 1.259212 -1.300684 39 1 0 -2.679468 0.074670 -2.539641 40 1 0 -5.971751 -1.258842 0.891604 41 1 0 -5.066913 -0.258234 -3.176688 42 1 0 -3.653781 1.967928 2.354812 43 1 0 3.073763 -1.158462 3.221039 44 1 0 -3.098800 4.356370 -1.001094 45 1 0 5.085978 -0.768447 2.306853 46 1 0 3.137381 -0.300092 -1.477297 47 1 0 7.227806 -0.154501 1.292084 48 1 0 5.298371 0.314759 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941209 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075660 4.858874 7 N 5.852258 4.488358 6.283967 2.841157 1.350206 8 N 7.008599 4.511492 5.880367 4.799392 2.183562 9 N 9.328481 12.824446 15.686458 9.475179 11.222702 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251758 9.921527 4.310581 5.664835 19 C 6.520933 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583626 21 C 5.785892 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996469 10.105910 5.029159 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066798 5.110369 6.666151 25 C 6.972016 4.996956 6.157704 4.057075 2.083995 26 C 4.692372 8.702027 12.365269 6.453761 7.744197 27 C 4.963143 8.060659 11.000246 4.866833 6.836214 28 C 6.063410 9.975121 13.459813 7.382109 8.796673 29 C 6.277319 9.418906 12.211813 6.037388 8.005890 30 C 6.748412 10.301505 13.394097 7.206648 8.917423 31 C 8.171194 11.689852 14.646612 8.435515 10.172383 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236819 3.872039 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974420 6.910276 2.510474 5.181425 36 H 4.820698 3.960179 5.425542 3.092615 5.111943 37 H 3.909474 4.667605 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329452 3.892258 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408158 42 H 5.648164 2.990834 5.848366 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058418 6.586832 44 H 7.925241 5.990234 6.566738 4.655620 3.121582 45 H 4.421343 8.664776 12.603415 6.928497 7.922017 46 H 4.892426 7.452361 10.082124 3.978386 6.234599 47 H 6.760321 10.823904 14.448646 8.405930 9.670264 48 H 7.097917 9.901314 12.328209 6.218993 8.363679 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589603 10.927287 13.014634 0.000000 10 C 3.206184 2.955332 4.401940 10.344253 0.000000 11 C 2.479799 4.452501 5.824845 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432462 1.543457 13 C 4.636148 3.281026 4.147213 11.760415 1.526419 14 C 2.980718 5.377093 6.881300 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505340 4.074052 4.245549 12.877117 2.557947 17 C 5.434152 3.598442 4.517658 12.113654 2.540580 18 C 1.375804 6.064858 7.816860 6.845027 4.389816 19 C 6.826868 4.960200 4.705576 14.159954 3.846170 20 C 6.768943 4.565541 4.953555 13.457553 3.829731 21 C 6.083415 2.197314 1.321092 12.484082 3.520770 22 C 2.309352 6.452584 7.902827 7.752256 4.739254 23 C 7.345177 5.140466 5.021250 14.397405 4.310279 24 C 2.448508 6.838686 8.751098 5.378752 5.505910 25 C 6.509610 1.320303 1.352112 12.077640 4.057654 26 C 3.734554 7.966530 9.785639 4.820137 6.773420 27 C 2.820569 6.749463 8.844542 4.820504 5.594725 28 C 4.865311 8.865995 10.773621 3.501919 7.877850 29 C 4.202024 7.786026 9.923336 3.501742 6.886309 30 C 5.056064 8.788672 10.840625 2.586256 7.930888 31 C 6.448530 9.942118 12.019679 1.159566 9.250676 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018097 2.715259 4.196050 9.465013 2.150614 34 H 3.977924 3.295398 3.911182 11.034249 2.194112 35 H 2.727929 5.317471 7.084604 9.207679 2.809729 36 H 4.013359 5.452002 6.765715 10.959804 2.750794 37 H 3.219157 6.383884 7.831069 10.051000 3.485419 38 H 3.790176 2.022801 4.123732 9.716949 1.926986 39 H 5.191717 3.547277 4.890943 11.395006 2.708223 40 H 7.568752 5.763577 5.187662 15.010995 4.704393 41 H 7.498585 5.172760 5.592536 13.845938 4.699424 42 H 6.386915 3.221634 2.148621 13.041249 3.915789 43 H 3.348711 7.281871 8.626979 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325514 4.891233 45 H 4.094920 8.303968 9.957195 5.620078 7.044811 46 H 2.438957 6.066045 8.218909 5.636973 4.839098 47 H 5.828522 9.780600 11.619404 3.483780 8.844216 48 H 4.828578 7.985767 10.188209 3.483552 7.230016 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400774 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544373 6.993959 5.289876 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641917 8.275842 6.581952 4.716049 27 C 5.193733 5.855757 7.017968 5.293055 4.109125 28 C 7.334763 7.787335 9.377851 7.640419 5.960101 29 C 6.552106 7.126274 8.283909 6.557423 5.490833 30 C 7.512359 8.003372 9.385781 7.633685 6.287966 31 C 8.884061 9.332901 10.683618 8.931555 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758296 6.230450 5.516815 43 H 4.933402 5.329781 7.130539 5.814571 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011184 45 H 6.334658 6.773547 8.533608 6.910628 4.843367 46 H 4.539869 5.300306 6.186471 4.506406 3.702117 47 H 8.272127 8.666203 10.353239 8.623490 6.853538 48 H 7.012097 7.590886 8.540869 6.864693 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182197 6.836696 4.138301 4.804046 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715279 1.466499 9.231357 9.083571 25 C 4.525767 4.135533 7.347486 5.119590 4.766147 26 C 9.090100 9.062552 2.502867 10.451024 10.430054 27 C 8.091993 7.500427 2.474437 9.379334 8.864645 28 C 10.282384 10.051941 3.768524 11.633243 11.429355 29 C 9.407859 8.663132 3.750576 10.676647 10.014345 30 C 10.429537 9.877766 4.258803 11.740456 11.245543 31 C 11.772420 11.092407 5.685472 13.067289 12.448011 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200756 4.651272 4.234473 5.202708 35 H 4.557750 3.782411 4.045058 5.572971 4.940528 36 H 3.381212 2.936679 5.318398 4.156160 3.786680 37 H 4.560057 4.568752 4.300787 5.513562 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353321 4.695447 7.065953 4.017541 5.210527 43 H 7.544091 8.250252 2.210294 8.889737 9.512436 44 H 5.393298 4.648485 8.085406 5.858486 5.160679 45 H 9.206241 9.448573 2.733141 10.574159 10.794221 46 H 7.338501 6.552921 2.660272 8.577205 7.901459 47 H 11.206768 11.074432 4.640910 12.568375 12.452179 48 H 9.750500 8.750942 4.615154 10.960859 10.063888 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896512 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202264 8.122713 0.000000 26 C 8.912032 3.017854 11.033330 1.399103 9.211189 27 C 8.141797 3.764942 9.692281 1.398723 8.032284 28 C 9.995411 4.397584 12.129768 2.417553 10.092137 29 C 9.312807 4.943828 10.918474 2.418304 9.024420 30 C 10.181299 5.202190 12.082173 2.792498 10.010686 31 C 11.436591 6.605410 13.347098 4.219186 11.124034 32 H 4.767348 4.221305 4.829482 5.677521 5.908320 33 H 3.238307 3.780995 6.088313 4.662181 3.880042 34 H 2.642331 4.406372 5.187464 5.937632 4.126721 35 H 6.316113 4.846487 5.701581 4.826161 6.494173 36 H 5.972456 5.788612 4.296660 6.344203 6.424799 37 H 6.863818 4.692743 5.909573 5.329490 7.510078 38 H 3.744415 5.590443 5.040293 5.599660 3.221451 39 H 4.668035 7.182964 3.362981 7.318979 4.213236 40 H 4.590020 8.502950 2.156412 9.959695 5.817718 41 H 5.635119 9.354001 2.137026 9.740814 5.273939 42 H 1.077115 6.822408 4.895918 8.238592 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441060 44 H 3.128030 8.504423 5.727307 8.732719 1.077061 45 H 9.000397 2.719282 11.276683 2.156618 9.517772 46 H 7.565633 4.027282 8.792262 2.139469 7.354187 47 H 10.826295 5.055449 13.115512 3.397027 10.980738 48 H 9.686707 5.882198 11.069726 3.398080 9.185988 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492684 8.367460 33 H 5.702885 5.016357 6.812727 6.247559 7.052038 34 H 6.926216 6.456412 8.163922 7.768414 8.540125 35 H 6.178339 4.575620 7.103831 5.757320 6.927431 36 H 7.654060 6.268871 8.694936 7.498391 8.630632 37 H 6.517180 5.458827 7.590543 6.699465 7.673551 38 H 6.893243 5.305134 7.759359 6.383511 7.540675 39 H 8.694851 6.926548 9.576440 7.997230 9.270041 40 H 11.122618 10.213106 12.353222 11.537715 12.547853 41 H 11.112817 9.388841 12.037332 10.458820 11.743704 42 H 9.189149 8.637874 10.351400 9.863964 10.662931 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823997 8.502853 10.603618 9.387328 10.406497 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370312 3.318742 0.000000 34 H 9.910123 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478177 4.894821 4.821650 1.768291 38 H 8.713546 4.021779 2.544966 3.482256 3.454438 39 H 10.416552 4.278553 4.487976 4.651807 3.448767 40 H 13.901124 4.516158 6.118425 4.701613 6.455989 41 H 12.881685 5.766113 6.551621 6.204150 5.486883 42 H 11.964197 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596275 5.166261 5.904620 44 H 11.432597 6.842591 4.767229 5.174699 7.102949 45 H 4.570280 6.834515 5.858869 6.894043 6.664695 46 H 4.584586 5.546180 4.578803 5.999497 3.685695 47 H 2.667728 8.937566 7.673758 8.976741 8.131356 48 H 2.667348 8.015276 6.767183 8.330980 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381026 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201676 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556936 5.337545 4.233912 43 H 6.830302 5.665763 6.565530 8.234422 9.341181 44 H 7.102124 8.264601 3.738328 4.569018 6.585344 45 H 7.989619 6.769765 7.381900 9.192470 11.158710 46 H 5.410865 4.803017 4.450110 5.924926 9.460824 47 H 9.690210 8.521568 8.767010 10.624910 13.251727 48 H 7.718282 7.075611 6.509089 7.981498 11.877616 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392879 7.468903 0.000000 44 H 5.468204 4.156292 9.291949 0.000000 45 H 11.550357 9.158244 2.244295 10.207686 0.000000 46 H 8.378552 8.120890 4.776527 7.797395 4.282076 47 H 13.082080 11.137461 4.688804 11.499801 2.448288 48 H 10.402355 10.322877 6.323707 9.440897 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006294234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608132770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1678. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2229 2068. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003308 -0.000002023 2 9 0.000000390 -0.000003338 -0.000000832 3 9 0.000000097 0.000000011 -0.000000536 4 8 -0.000000241 0.000001376 0.000000620 5 7 -0.000000555 -0.000001695 0.000003059 6 7 0.000000235 0.000000120 -0.000001411 7 7 -0.000001105 -0.000000431 0.000003736 8 7 -0.000001237 -0.000002514 0.000004836 9 7 -0.000000380 0.000004830 0.000000359 10 6 0.000000014 -0.000000296 0.000000049 11 6 0.000000456 -0.000000627 -0.000001850 12 6 -0.000000147 -0.000001832 0.000001361 13 6 0.000000041 -0.000000214 -0.000000122 14 6 0.000000609 0.000001031 -0.000003083 15 6 0.000000477 -0.000000993 -0.000001733 16 6 0.000000265 -0.000001713 -0.000000549 17 6 -0.000000121 0.000001401 0.000000157 18 6 0.000000330 -0.000000707 -0.000001377 19 6 0.000000244 -0.000001702 -0.000000698 20 6 -0.000000093 0.000001506 0.000000010 21 6 -0.000000412 -0.000002795 0.000003804 22 6 0.000000494 -0.000002444 -0.000001597 23 6 0.000000104 -0.000000062 -0.000000374 24 6 0.000000205 0.000000497 -0.000001002 25 6 -0.000000709 -0.000000094 0.000005426 26 6 0.000000262 -0.000000207 -0.000001020 27 6 -0.000000010 0.000002355 -0.000000606 28 6 0.000000090 0.000000909 -0.000000767 29 6 -0.000000099 0.000003475 -0.000000178 30 6 -0.000000087 0.000002763 -0.000000319 31 6 -0.000000433 0.000003838 0.000000160 32 1 0.000000639 -0.000001814 -0.000002372 33 1 -0.000000254 -0.000001625 0.000001646 34 1 0.000000050 -0.000003157 0.000000774 35 1 0.000000405 0.000002194 -0.000002584 36 1 0.000000603 0.000001332 -0.000003183 37 1 0.000000911 0.000000723 -0.000004425 38 1 -0.000000509 0.000001437 0.000001899 39 1 -0.000000271 0.000002602 0.000000467 40 1 0.000000419 -0.000002915 -0.000001008 41 1 -0.000000240 0.000002760 0.000000239 42 1 -0.000000378 -0.000004185 0.000003051 43 1 0.000000599 -0.000003402 -0.000001678 44 1 -0.000001399 0.000000441 0.000006182 45 1 0.000000398 -0.000001636 -0.000001348 46 1 -0.000000087 0.000002887 -0.000000543 47 1 0.000000129 0.000000332 -0.000000719 48 1 -0.000000357 0.000004887 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 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 0.000000287 RMS 0.000000044 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.18D-11 DEPred=-4.10D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.19378294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 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0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 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=-2.346544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564381 2.599754 2 9 0 -3.557553 -0.955291 1.729931 3 9 0 -6.923242 -0.957195 -1.512702 4 8 0 -0.782801 0.323087 -1.210247 5 7 0 -2.190547 1.985939 0.815588 6 7 0 1.565208 -1.041313 0.233674 7 7 0 -1.982720 2.729262 -0.292264 8 7 0 -3.806380 3.454615 0.811060 9 7 0 8.667086 0.760913 -1.745554 10 6 0 -1.503990 -0.181542 -0.113308 11 6 0 -0.863009 -1.542947 0.272753 12 6 0 -1.380968 0.814013 1.059721 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774517 -2.470685 -0.935634 15 6 0 0.493456 -1.360923 0.887029 16 6 0 -3.929610 -0.773151 0.442980 17 6 0 -3.407206 -0.213278 -1.795956 18 6 0 2.658374 -0.932557 1.061923 19 6 0 -5.260545 -0.969095 0.133827 20 6 0 -4.733943 -0.399391 -2.159471 21 6 0 -3.286345 2.421602 1.449601 22 6 0 2.399052 -1.179727 2.382779 23 6 0 -5.637133 -0.774507 -1.182898 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976771 3.597029 -0.247086 26 6 0 5.120965 -0.528597 1.253764 27 6 0 4.037065 -0.265591 -0.881580 28 6 0 6.333040 -0.185214 0.687655 29 6 0 5.244441 0.078413 -1.459389 30 6 0 6.401135 0.120781 -0.675781 31 6 0 7.651160 0.474096 -1.265736 32 1 0 -1.516322 -1.984646 1.025808 33 1 0 -0.338648 1.115816 1.145254 34 1 0 -1.705259 0.377025 1.998947 35 1 0 -0.101531 -2.047661 -1.677048 36 1 0 -1.756197 -2.607077 -1.386117 37 1 0 -0.393825 -3.444350 -0.632694 38 1 0 -1.026849 1.259194 -1.300698 39 1 0 -2.679460 0.074637 -2.539646 40 1 0 -5.971754 -1.258820 0.891610 41 1 0 -5.066905 -0.258267 -3.176693 42 1 0 -3.653771 1.967952 2.354795 43 1 0 3.073766 -1.158463 3.221047 44 1 0 -3.098785 4.356364 -1.001132 45 1 0 5.086007 -0.768601 2.306821 46 1 0 3.137343 -0.299947 -1.477257 47 1 0 7.227829 -0.154635 1.292049 48 1 0 5.298327 0.314923 -2.512162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941223 3.369802 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075653 4.858866 7 N 5.852273 4.488352 6.283963 2.841157 1.350206 8 N 7.008613 4.511486 5.880372 4.799394 2.183562 9 N 9.328480 12.824435 15.686442 9.475158 11.222670 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210180 1.351978 3.580559 3.719852 3.282645 17 C 6.197018 3.606254 3.605018 2.741941 3.624497 18 C 2.533469 6.251760 9.921526 4.310579 5.664833 19 C 6.520940 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785906 3.399345 5.780876 4.212635 1.338861 22 C 1.710311 5.996476 10.105912 5.029163 5.791541 23 C 7.462319 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626102 11.066793 5.110361 6.666141 25 C 6.972030 4.996952 6.157709 4.057078 2.083995 26 C 4.692373 8.702039 12.365273 6.453772 7.744230 27 C 4.963141 8.060638 11.000225 4.866793 6.836148 28 C 6.063411 9.975129 13.459813 7.382114 8.796693 29 C 6.277317 9.418885 12.211791 6.037349 8.005824 30 C 6.748412 10.301497 13.394085 7.206631 8.917398 31 C 8.171193 11.689842 14.646597 8.435496 10.172354 32 H 2.788438 2.392067 6.060897 3.296002 4.032905 33 H 3.236834 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910272 2.510473 5.181423 36 H 4.820694 3.960182 5.425541 3.092618 5.111944 37 H 3.909463 4.667610 7.042275 3.831247 5.900320 38 H 5.131444 4.526932 6.302759 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329450 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983149 41 H 8.298901 5.180632 2.589083 4.749571 5.408161 42 H 5.648176 2.990830 5.848373 4.863905 2.123795 43 H 2.442502 6.799933 11.062959 6.058421 6.586842 44 H 7.925255 5.990230 6.566741 4.655624 3.121583 45 H 4.421346 8.664801 12.603428 6.928525 7.922089 46 H 4.892422 7.452326 10.082093 3.978316 6.234486 47 H 6.760323 10.823920 14.448652 8.405945 9.670309 48 H 7.097915 9.901283 12.328177 6.218936 8.363578 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589600 10.927251 13.014594 0.000000 10 C 3.206178 2.955332 4.401942 10.344236 0.000000 11 C 2.479798 4.452501 5.824846 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432438 1.543457 13 C 4.636143 3.281024 4.147216 11.760399 1.526419 14 C 2.980721 5.377092 6.881302 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526144 16 C 5.505338 4.074047 4.245547 12.877103 2.557947 17 C 5.434146 3.598443 4.517667 12.113634 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389814 19 C 6.826865 4.960194 4.705576 14.159940 3.846170 20 C 6.768937 4.565540 4.953564 13.457534 3.829731 21 C 6.083406 2.197314 1.321092 12.484047 3.520772 22 C 2.309352 6.452594 7.902835 7.752256 4.739257 23 C 7.345174 5.140463 5.021255 14.397388 4.310279 24 C 2.448507 6.838676 8.751086 5.378752 5.505903 25 C 6.509602 1.320303 1.352112 12.077597 4.057657 26 C 3.734551 7.966567 9.785676 4.820137 6.773431 27 C 2.820569 6.749388 8.844466 4.820504 5.594693 28 C 4.865309 8.866018 10.773645 3.501918 7.877855 29 C 4.202024 7.785951 9.923257 3.501742 6.886278 30 C 5.056062 8.788645 10.840595 2.586256 7.930875 31 C 6.448528 9.942086 12.019642 1.159566 9.250661 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018087 2.715260 4.196049 9.464986 2.150613 34 H 3.977917 3.295398 3.911182 11.034228 2.194112 35 H 2.727932 5.317469 7.084604 9.207683 2.809728 36 H 4.013361 5.452003 6.765719 10.959807 2.750795 37 H 3.219160 6.383883 7.831071 10.051011 3.485419 38 H 3.790170 2.022802 4.123734 9.716921 1.926986 39 H 5.191710 3.547281 4.890954 11.394984 2.708223 40 H 7.568751 5.763571 5.187659 15.010983 4.704393 41 H 7.498579 5.172761 5.592548 13.845917 4.699423 42 H 6.386906 3.221634 2.148621 13.041216 3.915791 43 H 3.348711 7.281882 8.626988 7.722458 5.747012 44 H 7.239647 2.096558 2.144267 12.325467 4.891236 45 H 4.094916 8.304046 9.957278 5.620078 7.044836 46 H 2.438958 6.065917 8.218784 5.636973 4.839044 47 H 5.828519 9.780650 11.619458 3.483779 8.844230 48 H 4.828578 7.985651 10.188089 3.483552 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659986 4.400772 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850048 5.816302 20 C 4.712490 4.803955 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432154 5.994423 5.376884 22 C 3.901946 4.473704 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544364 6.993953 5.289876 3.574059 25 C 5.581897 3.464031 3.998317 6.491624 6.157109 26 C 6.148108 6.641942 8.275850 6.581935 4.716047 27 C 5.193731 5.855704 7.017941 5.293078 4.109124 28 C 7.334760 7.787349 9.377854 7.640406 5.960100 29 C 6.552104 7.126223 8.283882 6.557444 5.490831 30 C 7.512356 8.003353 9.385768 7.633688 6.287964 31 C 8.884058 9.332879 10.683603 8.931558 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517171 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897203 2.125170 3.560945 4.885727 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758300 6.230451 5.516814 43 H 4.933402 5.329788 7.130543 5.814568 3.485201 44 H 6.436097 4.443676 4.779941 7.212150 7.011185 45 H 6.334653 6.773602 8.533629 6.910596 4.843364 46 H 4.539868 5.300216 6.186427 4.506452 3.702116 47 H 8.272124 8.666236 10.353250 8.623468 6.853536 48 H 7.012096 7.590811 8.540829 6.864727 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410795 4.182205 6.836693 4.138303 4.804055 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888026 7.715271 1.466499 9.231354 9.083564 25 C 4.525767 4.135543 7.347484 5.119591 4.766157 26 C 9.090109 9.062556 2.502867 10.451031 10.430057 27 C 8.091970 7.500399 2.474437 9.379313 8.864620 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407836 8.663103 3.750576 10.676626 10.014317 30 C 10.429527 9.877750 4.258802 11.740446 11.245527 31 C 11.772407 11.092389 5.685471 13.067276 12.447993 32 H 2.762492 3.830866 4.305379 3.980726 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948165 4.200758 4.651270 4.234474 5.202710 35 H 4.557749 3.782404 4.045058 5.572970 4.940522 36 H 3.381214 2.936677 5.318398 4.156161 3.786677 37 H 4.560061 4.568749 4.300785 5.513566 5.517196 38 H 3.949286 2.842456 4.895571 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353322 4.695454 7.065950 4.017544 5.210536 43 H 7.544096 8.250254 2.210294 8.889742 9.512438 44 H 5.393297 4.648494 8.085404 5.858485 5.160688 45 H 9.206262 9.448588 2.733140 10.574178 10.794234 46 H 7.338464 6.552877 2.660271 8.577171 7.901421 47 H 11.206780 11.074438 4.640910 12.568385 12.452184 48 H 9.750466 8.750900 4.615153 10.960827 10.063850 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761446 8.801052 0.000000 24 C 7.896501 2.531827 9.738158 0.000000 25 C 2.087154 7.657223 5.202269 8.122701 0.000000 26 C 8.912065 3.017857 11.033334 1.399102 9.211226 27 C 8.141729 3.764940 9.692259 1.398723 8.032204 28 C 9.995431 4.397587 12.129768 2.417553 10.092160 29 C 9.312737 4.943826 10.918451 2.418304 9.024337 30 C 10.181273 5.202190 12.082161 2.792497 10.010655 31 C 11.436558 6.605410 13.347082 4.219185 11.123996 32 H 4.767348 4.221306 4.829482 5.677520 5.908322 33 H 3.238306 3.781004 6.088313 4.662171 3.880041 34 H 2.642330 4.406378 5.187466 5.937624 4.126722 35 H 6.316113 4.846486 5.701577 4.826162 6.494176 36 H 5.972459 5.788610 4.296659 6.344203 6.424806 37 H 6.863820 4.692735 5.909574 5.329492 7.510082 38 H 3.744417 5.590450 5.040291 5.599651 3.221454 39 H 4.668045 7.182964 3.362981 7.318970 4.213249 40 H 4.590020 8.502954 2.156413 9.959692 5.817717 41 H 5.635130 9.354001 2.137026 9.740805 5.273952 42 H 1.077114 6.822414 4.895925 8.238582 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441069 44 H 3.128030 8.504432 5.727311 8.732707 1.077061 45 H 9.000472 2.719287 11.276697 2.156617 9.517854 46 H 7.565520 4.027278 8.792228 2.139469 7.354055 47 H 10.826342 5.055452 13.115519 3.397027 10.980791 48 H 9.686602 5.882196 11.069692 3.398080 9.185861 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702916 5.016294 6.812746 6.247499 7.052017 34 H 6.926239 6.456367 8.163936 7.768371 8.540108 35 H 6.178324 4.575644 7.103819 5.757342 6.927434 36 H 7.654045 6.268891 8.694924 7.498410 8.630634 37 H 6.517151 5.458868 7.590521 6.699503 7.673559 38 H 6.893264 5.305078 7.759371 6.383455 7.540653 39 H 8.694853 6.926517 9.576437 7.997197 9.270023 40 H 11.122626 10.213088 12.353226 11.537696 12.547844 41 H 11.112818 9.388816 12.037329 10.458793 11.743687 42 H 9.189180 8.637812 10.351419 9.863900 10.662906 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824036 8.502770 10.603644 9.387240 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910104 2.561286 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512884 1.770736 37 H 8.970884 2.478178 4.894820 4.821650 1.768291 38 H 8.713521 4.021779 2.544967 3.482257 3.454437 39 H 10.416531 4.278551 4.487977 4.651809 3.448759 40 H 13.901113 4.516160 6.118424 4.701613 6.455989 41 H 12.881666 5.766111 6.551622 6.204153 5.486875 42 H 11.964168 4.685928 3.630312 2.540546 6.708152 43 H 6.614303 5.154664 4.596284 5.166268 5.904619 44 H 11.432556 6.842593 4.767229 5.174700 7.102952 45 H 4.570281 6.834509 5.858937 6.894094 6.664665 46 H 4.584586 5.546183 4.578696 5.999423 3.685747 47 H 2.667728 8.937562 7.673798 8.976772 8.131335 48 H 2.667347 8.015279 6.767097 8.330917 5.952956 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061802 4.609106 2.381027 0.000000 40 H 4.977627 6.181694 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206940 6.988945 4.556938 5.337553 4.233912 43 H 6.830299 5.665756 6.565537 8.234423 9.341187 44 H 7.102131 8.264605 3.738331 4.569031 6.585341 45 H 7.989589 6.769708 7.381947 9.192484 11.158728 46 H 5.410904 4.803094 4.450010 5.924878 9.460794 47 H 9.690189 8.521530 8.767038 10.624915 13.251739 48 H 7.718313 7.075672 6.509005 7.981452 11.877586 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392880 7.468910 0.000000 44 H 5.468216 4.156292 9.291958 0.000000 45 H 11.550367 9.158315 2.244307 10.207773 0.000000 46 H 8.378515 8.120789 4.776521 7.797257 4.282076 47 H 13.082083 11.137505 4.688811 11.499858 2.448289 48 H 10.402316 10.322782 6.323703 9.440760 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011185592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613024131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2799 2623. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003308 -0.000002036 2 9 0.000000407 -0.000003319 -0.000000856 3 9 0.000000154 0.000000011 -0.000000499 4 8 -0.000000201 0.000001351 0.000000666 5 7 -0.000000491 -0.000001736 0.000002942 6 7 0.000000371 0.000000099 -0.000001366 7 7 -0.000000448 0.000000157 0.000004136 8 7 -0.000000665 -0.000001907 0.000005418 9 7 -0.000000375 0.000004825 0.000000353 10 6 0.000000035 -0.000000280 -0.000000059 11 6 0.000000402 -0.000000572 -0.000001837 12 6 -0.000000228 -0.000001833 0.000001279 13 6 0.000000017 -0.000000216 -0.000000132 14 6 0.000000606 0.000000992 -0.000003126 15 6 0.000000395 -0.000001029 -0.000001692 16 6 0.000000153 -0.000001786 -0.000000486 17 6 -0.000000128 0.000001409 0.000000139 18 6 0.000000324 -0.000000638 -0.000001361 19 6 0.000000371 -0.000001697 -0.000000633 20 6 -0.000000139 0.000001502 0.000000033 21 6 -0.000000882 -0.000002904 0.000003450 22 6 0.000000553 -0.000002447 -0.000001683 23 6 0.000000023 -0.000000049 -0.000000477 24 6 0.000000197 0.000000489 -0.000000953 25 6 -0.000001522 -0.000001078 0.000004914 26 6 0.000000202 -0.000000196 -0.000001024 27 6 -0.000000028 0.000002324 -0.000000608 28 6 0.000000097 0.000000903 -0.000000601 29 6 -0.000000245 0.000003429 -0.000000260 30 6 -0.000000124 0.000002742 -0.000000323 31 6 -0.000000273 0.000003894 0.000000091 32 1 0.000000636 -0.000001805 -0.000002395 33 1 -0.000000239 -0.000001626 0.000001649 34 1 0.000000035 -0.000003163 0.000000797 35 1 0.000000422 0.000002199 -0.000002581 36 1 0.000000600 0.000001339 -0.000003180 37 1 0.000000903 0.000000725 -0.000004411 38 1 -0.000000512 0.000001424 0.000001918 39 1 -0.000000284 0.000002603 0.000000474 40 1 0.000000394 -0.000002921 -0.000001026 41 1 -0.000000230 0.000002767 0.000000235 42 1 -0.000000363 -0.000004187 0.000003099 43 1 0.000000589 -0.000003401 -0.000001685 44 1 -0.000001340 0.000000415 0.000006246 45 1 0.000000411 -0.000001592 -0.000001355 46 1 -0.000000049 0.000002854 -0.000000541 47 1 0.000000135 0.000000377 -0.000000718 48 1 -0.000000335 0.000004855 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 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 0.000000326 RMS 0.000000048 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.09D-11 DEPred=-2.35D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.67352097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -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 0.000037 0.000004 NO Predicted change in Energy=-1.793770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599745 2 9 0 -3.557551 -0.955311 1.729926 3 9 0 -6.923243 -0.957193 -1.512705 4 8 0 -0.782804 0.323103 -1.210242 5 7 0 -2.190554 1.985937 0.815606 6 7 0 1.565211 -1.041312 0.233665 7 7 0 -1.982725 2.729270 -0.292239 8 7 0 -3.806395 3.454603 0.811082 9 7 0 8.667102 0.760881 -1.745553 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542942 0.272742 12 6 0 -1.380973 0.814010 1.059729 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774513 -2.470670 -0.935652 15 6 0 0.493458 -1.360920 0.887020 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213260 -1.795954 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399373 -2.159470 21 6 0 -3.286359 2.421587 1.449616 22 6 0 2.399051 -1.179719 2.382773 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955789 -0.572924 0.480534 25 6 0 -2.976785 3.597028 -0.247061 26 6 0 5.120956 -0.528535 1.253776 27 6 0 4.037086 -0.265660 -0.881599 28 6 0 6.333034 -0.185160 0.687668 29 6 0 5.244465 0.078335 -1.459407 30 6 0 6.401146 0.120764 -0.675783 31 6 0 7.651174 0.474071 -1.265736 32 1 0 -1.516319 -1.984649 1.025794 33 1 0 -0.338653 1.115815 1.145266 34 1 0 -1.705263 0.377014 1.998952 35 1 0 -0.101526 -2.047640 -1.677062 36 1 0 -1.756192 -2.607058 -1.386138 37 1 0 -0.393822 -3.444338 -0.632720 38 1 0 -1.026853 1.259211 -1.300684 39 1 0 -2.679466 0.074666 -2.539641 40 1 0 -5.971752 -1.258840 0.891603 41 1 0 -5.066911 -0.258239 -3.176690 42 1 0 -3.653785 1.967929 2.354806 43 1 0 3.073764 -1.158457 3.221041 44 1 0 -3.098800 4.356368 -1.001101 45 1 0 5.085985 -0.768478 2.306846 46 1 0 3.137374 -0.300063 -1.477289 47 1 0 7.227812 -0.154530 1.292075 48 1 0 5.298363 0.314789 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941210 3.369807 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075659 4.858874 7 N 5.852259 4.488359 6.283969 2.841158 1.350206 8 N 7.008601 4.511490 5.880363 4.799390 2.183562 9 N 9.328481 12.824446 15.686455 9.475175 11.222700 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543378 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210175 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785895 3.399347 5.780867 4.212632 1.338862 22 C 1.710311 5.996471 10.105911 5.029159 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066797 5.110368 6.666151 25 C 6.972017 4.996954 6.157703 4.057074 2.083995 26 C 4.692372 8.702031 12.365270 6.453763 7.744207 27 C 4.963143 8.060656 11.000242 4.866825 6.836204 28 C 6.063410 9.975124 13.459813 7.382111 8.796680 29 C 6.277319 9.418903 12.211809 6.037381 8.005881 30 C 6.748412 10.301505 13.394095 7.206645 8.917422 31 C 8.171194 11.689852 14.646609 8.435512 10.172381 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236820 3.872039 7.397228 2.524694 2.072516 34 H 3.184692 2.297484 6.429553 3.339575 2.055346 35 H 4.386819 4.974420 6.910275 2.510475 5.181425 36 H 4.820698 3.960179 5.425541 3.092616 5.111942 37 H 3.909473 4.667604 7.042273 3.831247 5.900320 38 H 5.131434 4.526934 6.302763 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329452 3.892258 40 H 6.938966 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749573 5.408158 42 H 5.648167 2.990830 5.848361 4.863903 2.123796 43 H 2.442501 6.799928 11.062956 6.058417 6.586833 44 H 7.925242 5.990233 6.566737 4.655620 3.121582 45 H 4.421344 8.664782 12.603418 6.928503 7.922034 46 H 4.892425 7.452355 10.082118 3.978373 6.234579 47 H 6.760322 10.823909 14.448648 8.405933 9.670276 48 H 7.097917 9.901309 12.328202 6.218982 8.363662 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927283 13.014633 0.000000 10 C 3.206183 2.955333 4.401939 10.344251 0.000000 11 C 2.479799 4.452502 5.824844 10.010200 1.553488 12 C 3.578352 2.420361 3.594055 10.432461 1.543457 13 C 4.636147 3.281027 4.147210 11.760413 1.526419 14 C 2.980718 5.377094 6.881298 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074054 4.245546 12.877115 2.557947 17 C 5.434151 3.598444 4.517655 12.113650 2.540580 18 C 1.375804 6.064858 7.816861 6.845027 4.389816 19 C 6.826867 4.960202 4.705573 14.159952 3.846170 20 C 6.768942 4.565543 4.953551 13.457549 3.829731 21 C 6.083415 2.197314 1.321092 12.484082 3.520769 22 C 2.309352 6.452585 7.902830 7.752256 4.739254 23 C 7.345177 5.140468 5.021246 14.397401 4.310279 24 C 2.448508 6.838685 8.751100 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077637 4.057653 26 C 3.734553 7.966539 9.785651 4.820137 6.773423 27 C 2.820570 6.749450 8.844531 4.820504 5.594719 28 C 4.865311 8.866001 10.773632 3.501919 7.877852 29 C 4.202024 7.786014 9.923325 3.501742 6.886304 30 C 5.056063 8.788669 10.840625 2.586256 7.930887 31 C 6.448530 9.942114 12.019678 1.159566 9.250674 32 H 3.318611 4.916887 5.905592 10.905062 2.132820 33 H 3.018097 2.715258 4.196051 9.465012 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727928 5.317472 7.084603 9.207678 2.809730 36 H 4.013359 5.452003 6.765711 10.959802 2.750793 37 H 3.219157 6.383884 7.831067 10.051001 3.485419 38 H 3.790175 2.022802 4.123731 9.716944 1.926986 39 H 5.191716 3.547279 4.890940 11.395002 2.708223 40 H 7.568752 5.763579 5.187658 15.010993 4.704393 41 H 7.498584 5.172762 5.592532 13.845933 4.699424 42 H 6.386915 3.221634 2.148621 13.041249 3.915788 43 H 3.348711 7.281871 8.626982 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325509 4.891232 45 H 4.094919 8.303984 9.957216 5.620078 7.044816 46 H 2.438957 6.066022 8.218887 5.636973 4.839088 47 H 5.828522 9.780611 11.619421 3.483780 8.844220 48 H 4.828578 7.985747 10.188190 3.483552 7.230008 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432147 5.994419 5.376885 22 C 3.901946 4.473699 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544374 6.993958 5.289875 3.574060 25 C 5.581894 3.464030 3.998312 6.491619 6.157108 26 C 6.148110 6.641924 8.275844 6.581948 4.716049 27 C 5.193733 5.855749 7.017963 5.293059 4.109125 28 C 7.334763 7.787341 9.377852 7.640416 5.960101 29 C 6.552106 7.126267 8.283904 6.557426 5.490832 30 C 7.512358 8.003372 9.385779 7.633684 6.287966 31 C 8.884061 9.332900 10.683616 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161256 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756187 3.736640 39 H 3.718290 3.897202 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944658 2.859096 3.758293 6.230448 5.516816 43 H 4.933402 5.329782 7.130540 5.814571 3.485201 44 H 6.436094 4.443675 4.779936 7.212145 7.011184 45 H 6.334657 6.773560 8.533613 6.910621 4.843367 46 H 4.539869 5.300291 6.186463 4.506414 3.702117 47 H 8.272127 8.666212 10.353242 8.623484 6.853537 48 H 7.012097 7.590874 8.540861 6.864699 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182194 6.836698 4.138297 4.804043 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083570 25 C 4.525766 4.135532 7.347487 5.119589 4.766146 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091989 7.500422 2.474437 9.379330 8.864640 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407855 8.663127 3.750576 10.676644 10.014339 30 C 10.429536 9.877763 4.258803 11.740455 11.245540 31 C 11.772418 11.092404 5.685472 13.067287 12.448007 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948164 4.200757 4.651274 4.234473 5.202708 35 H 4.557750 3.782410 4.045056 5.572971 4.940528 36 H 3.381211 2.936678 5.318397 4.156159 3.786679 37 H 4.560056 4.568751 4.300787 5.513561 5.517197 38 H 3.949288 2.842457 4.895571 4.994731 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353316 4.695443 7.065956 4.017537 5.210523 43 H 7.544092 8.250252 2.210294 8.889739 9.512437 44 H 5.393297 4.648484 8.085406 5.858485 5.160678 45 H 9.206246 9.448576 2.733141 10.574164 10.794224 46 H 7.338494 6.552913 2.660272 8.577198 7.901451 47 H 11.206771 11.074433 4.640910 12.568378 12.452180 48 H 9.750494 8.750934 4.615154 10.960853 10.063880 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761437 8.801051 0.000000 24 C 7.896514 2.531827 9.738163 0.000000 25 C 2.087154 7.657216 5.202263 8.122714 0.000000 26 C 8.912044 3.017854 11.033331 1.399103 9.211199 27 C 8.141788 3.764942 9.692277 1.398724 8.032271 28 C 9.995420 4.397585 12.129769 2.417553 10.092145 29 C 9.312798 4.943827 10.918470 2.418304 9.024407 30 C 10.181300 5.202190 12.082171 2.792497 10.010684 31 C 11.436590 6.605410 13.347095 4.219186 11.124032 32 H 4.767346 4.221306 4.829482 5.677521 5.908319 33 H 3.238308 3.780996 6.088313 4.662182 3.880042 34 H 2.642331 4.406374 5.187464 5.937633 4.126721 35 H 6.316112 4.846486 5.701581 4.826159 6.494173 36 H 5.972453 5.788612 4.296658 6.344202 6.424798 37 H 6.863816 4.692742 5.909572 5.329490 7.510077 38 H 3.744415 5.590443 5.040294 5.599658 3.221450 39 H 4.668033 7.182964 3.362981 7.318978 4.213235 40 H 4.590017 8.502951 2.156412 9.959695 5.817717 41 H 5.635116 9.354001 2.137026 9.740812 5.273938 42 H 1.077115 6.822411 4.895914 8.238595 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727306 8.732719 1.077061 45 H 9.000417 2.719283 11.276686 2.156618 9.517791 46 H 7.565614 4.027281 8.792255 2.139469 7.354164 47 H 10.826311 5.055450 13.115514 3.397027 10.980753 48 H 9.686691 5.882198 11.069719 3.398080 9.185967 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702894 5.016348 6.812734 6.247551 7.052038 34 H 6.926224 6.456406 8.163928 7.768409 8.540125 35 H 6.178334 4.575622 7.103827 5.757322 6.927430 36 H 7.654056 6.268873 8.694933 7.498393 8.630631 37 H 6.517174 5.458835 7.590538 6.699471 7.673552 38 H 6.893247 5.305123 7.759361 6.383501 7.540671 39 H 8.694851 6.926542 9.576439 7.997224 9.270038 40 H 11.122620 10.213103 12.353224 11.537712 12.547852 41 H 11.112817 9.388836 12.037331 10.458814 11.743700 42 H 9.189161 8.637866 10.351411 9.863956 10.662932 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824008 8.502839 10.603627 9.387314 10.406495 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370311 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502469 4.719874 4.512884 1.770736 37 H 8.970875 2.478176 4.894821 4.821650 1.768291 38 H 8.713542 4.021779 2.544966 3.482256 3.454439 39 H 10.416548 4.278553 4.487976 4.651807 3.448767 40 H 13.901122 4.516159 6.118425 4.701613 6.455989 41 H 12.881681 5.766113 6.551621 6.204151 5.486882 42 H 11.964198 4.685926 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596276 5.166263 5.904619 44 H 11.432594 6.842590 4.767229 5.174699 7.102949 45 H 4.570280 6.834514 5.858885 6.894056 6.664687 46 H 4.584586 5.546180 4.578785 5.999485 3.685704 47 H 2.667728 8.937565 7.673769 8.976750 8.131350 48 H 2.667347 8.015276 6.767170 8.330971 5.952925 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061805 4.609111 2.381027 0.000000 40 H 4.977624 6.181688 5.966467 4.938707 0.000000 41 H 4.436652 6.201675 4.705754 2.493301 4.286134 42 H 6.206934 6.988941 4.556935 5.337542 4.233907 43 H 6.830302 5.665763 6.565529 8.234422 9.341183 44 H 7.102123 8.264600 3.738328 4.569017 6.585343 45 H 7.989612 6.769753 7.381909 9.192473 11.158715 46 H 5.410871 4.803031 4.450091 5.924917 9.460818 47 H 9.690204 8.521560 8.767016 10.624911 13.251731 48 H 7.718286 7.075622 6.509074 7.981489 11.877610 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392879 7.468907 0.000000 44 H 5.468202 4.156292 9.291949 0.000000 45 H 11.550359 9.158265 2.244298 10.207706 0.000000 46 H 8.378544 8.120873 4.776526 7.797369 4.282076 47 H 13.082080 11.137477 4.688806 11.499816 2.448288 48 H 10.402347 10.322863 6.323706 9.440874 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007277921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609116421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1450 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003234 -0.000002087 2 9 0.000000405 -0.000003360 -0.000000740 3 9 0.000000077 0.000000011 -0.000000543 4 8 -0.000000296 0.000001447 0.000000603 5 7 -0.000000385 -0.000001635 0.000002741 6 7 0.000000236 0.000000163 -0.000001481 7 7 -0.000001427 -0.000000658 0.000004023 8 7 -0.000001455 -0.000002243 0.000004615 9 7 -0.000000518 0.000004798 0.000000427 10 6 -0.000000021 -0.000000290 0.000000134 11 6 0.000000477 -0.000000604 -0.000001822 12 6 -0.000000205 -0.000001674 0.000001406 13 6 0.000000074 -0.000000223 -0.000000194 14 6 0.000000594 0.000001016 -0.000003051 15 6 0.000000354 -0.000001077 -0.000001679 16 6 0.000000326 -0.000001669 -0.000000681 17 6 -0.000000108 0.000001389 0.000000224 18 6 0.000000455 -0.000000684 -0.000001186 19 6 0.000000138 -0.000001710 -0.000000739 20 6 -0.000000078 0.000001500 0.000000032 21 6 -0.000000093 -0.000003076 0.000003900 22 6 0.000000484 -0.000002498 -0.000001676 23 6 0.000000167 -0.000000056 -0.000000353 24 6 0.000000128 0.000000478 -0.000000997 25 6 -0.000000450 -0.000000055 0.000005411 26 6 0.000000282 -0.000000204 -0.000001073 27 6 -0.000000081 0.000002343 -0.000000537 28 6 0.000000056 0.000000852 -0.000000595 29 6 -0.000000270 0.000003484 -0.000000303 30 6 -0.000000239 0.000002690 -0.000000101 31 6 0.000000097 0.000003986 -0.000000113 32 1 0.000000657 -0.000001815 -0.000002378 33 1 -0.000000293 -0.000001652 0.000001648 34 1 0.000000063 -0.000003162 0.000000769 35 1 0.000000419 0.000002205 -0.000002612 36 1 0.000000602 0.000001328 -0.000003191 37 1 0.000000918 0.000000713 -0.000004434 38 1 -0.000000482 0.000001405 0.000001875 39 1 -0.000000282 0.000002596 0.000000476 40 1 0.000000429 -0.000002913 -0.000000996 41 1 -0.000000244 0.000002757 0.000000246 42 1 -0.000000461 -0.000004219 0.000003160 43 1 0.000000584 -0.000003407 -0.000001708 44 1 -0.000001434 0.000000462 0.000006188 45 1 0.000000395 -0.000001645 -0.000001343 46 1 -0.000000093 0.000002897 -0.000000566 47 1 0.000000136 0.000000332 -0.000000746 48 1 -0.000000334 0.000004911 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000076 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 5.91D-12 DEPred=-1.79D-11 R=-3.30D-01 Trust test=-3.30D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.13097231D-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: 0.34826 0.65174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 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-0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.061099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564379 2.599751 2 9 0 -3.557552 -0.955298 1.729929 3 9 0 -6.923242 -0.957194 -1.512703 4 8 0 -0.782802 0.323092 -1.210245 5 7 0 -2.190548 1.985939 0.815594 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982720 2.729265 -0.292255 8 7 0 -3.806384 3.454611 0.811067 9 7 0 8.667091 0.760904 -1.745554 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542945 0.272750 12 6 0 -1.380969 0.814012 1.059724 13 6 0 -2.968602 -0.394069 -0.487072 14 6 0 -0.774515 -2.470680 -0.935640 15 6 0 0.493457 -1.360923 0.887026 16 6 0 -3.929610 -0.773154 0.442979 17 6 0 -3.407207 -0.213272 -1.795955 18 6 0 2.658375 -0.932556 1.061921 19 6 0 -5.260545 -0.969098 0.133826 20 6 0 -4.733944 -0.399385 -2.159471 21 6 0 -3.286350 2.421597 1.449606 22 6 0 2.399052 -1.179725 2.382777 23 6 0 -5.637133 -0.774506 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976775 3.597028 -0.247079 26 6 0 5.120962 -0.528576 1.253768 27 6 0 4.037071 -0.265614 -0.881587 28 6 0 6.333038 -0.185196 0.687659 29 6 0 5.244448 0.078388 -1.459396 30 6 0 6.401138 0.120775 -0.675781 31 6 0 7.651165 0.474089 -1.265736 32 1 0 -1.516321 -1.984647 1.025803 33 1 0 -0.338650 1.115815 1.145258 34 1 0 -1.705261 0.377022 1.998949 35 1 0 -0.101529 -2.047654 -1.677052 36 1 0 -1.756195 -2.607070 -1.386125 37 1 0 -0.393825 -3.444347 -0.632702 38 1 0 -1.026850 1.259199 -1.300693 39 1 0 -2.679462 0.074647 -2.539644 40 1 0 -5.971753 -1.258827 0.891608 41 1 0 -5.066907 -0.258257 -3.176692 42 1 0 -3.653776 1.967945 2.354798 43 1 0 3.073765 -1.158462 3.221045 44 1 0 -3.098789 4.356364 -1.001123 45 1 0 5.086000 -0.768560 2.306829 46 1 0 3.137353 -0.299986 -1.477268 47 1 0 7.227823 -0.154599 1.292057 48 1 0 5.298338 0.314878 -2.512172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941219 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075655 4.858868 7 N 5.852268 4.488355 6.283966 2.841157 1.350206 8 N 7.008610 4.511488 5.880369 4.799392 2.183562 9 N 9.328481 12.824439 15.686446 9.475163 11.222679 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543386 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282647 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251760 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785903 3.399346 5.780873 4.212634 1.338862 22 C 1.710311 5.996474 10.105912 5.029161 5.791539 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066794 5.110363 6.666143 25 C 6.972026 4.996953 6.157706 4.057075 2.083995 26 C 4.692373 8.702036 12.365272 6.453769 7.744222 27 C 4.963142 8.060644 11.000231 4.866803 6.836166 28 C 6.063411 9.975127 13.459813 7.382112 8.796688 29 C 6.277318 9.418891 12.211796 6.037359 8.005842 30 C 6.748412 10.301500 13.394088 7.206635 8.917405 31 C 8.171194 11.689846 14.646601 8.435501 10.172362 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236830 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181424 36 H 4.820695 3.960181 5.425541 3.092617 5.111943 37 H 3.909466 4.667608 7.042274 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648174 2.990831 5.848369 4.863904 2.123796 43 H 2.442502 6.799932 11.062958 6.058420 6.586839 44 H 7.925251 5.990231 6.566739 4.655621 3.121582 45 H 4.421345 8.664795 12.603425 6.928517 7.922070 46 H 4.892422 7.452335 10.082101 3.978334 6.234517 47 H 6.760323 10.823917 14.448651 8.405940 9.670297 48 H 7.097916 9.901291 12.328185 6.218951 8.363605 6 7 8 9 10 6 N 0.000000 7 N 5.204004 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927260 13.014605 0.000000 10 C 3.206180 2.955332 4.401941 10.344241 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432446 1.543457 13 C 4.636144 3.281025 4.147214 11.760403 1.526419 14 C 2.980720 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245547 12.877107 2.557947 17 C 5.434148 3.598444 4.517662 12.113639 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826866 4.960198 4.705576 14.159944 3.846170 20 C 6.768939 4.565542 4.953559 13.457539 3.829731 21 C 6.083409 2.197314 1.321092 12.484058 3.520771 22 C 2.309352 6.452591 7.902834 7.752256 4.739256 23 C 7.345175 5.140466 5.021252 14.397392 4.310279 24 C 2.448508 6.838678 8.751090 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077609 4.057655 26 C 3.734552 7.966556 9.785667 4.820137 6.773428 27 C 2.820569 6.749407 8.844487 4.820504 5.594702 28 C 4.865310 8.866011 10.773640 3.501919 7.877854 29 C 4.202024 7.785970 9.923278 3.501742 6.886286 30 C 5.056062 8.788651 10.840604 2.586256 7.930878 31 C 6.448528 9.942094 12.019653 1.159566 9.250665 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018090 2.715259 4.196050 9.464995 2.150613 34 H 3.977920 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765716 10.959805 2.750794 37 H 3.219160 6.383883 7.831070 10.051008 3.485419 38 H 3.790171 2.022801 4.123733 9.716928 1.926986 39 H 5.191712 3.547280 4.890948 11.394989 2.708223 40 H 7.568751 5.763575 5.187660 15.010986 4.704393 41 H 7.498581 5.172762 5.592542 13.845922 4.699424 42 H 6.386909 3.221634 2.148621 13.041227 3.915790 43 H 3.348711 7.281878 8.626987 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325479 4.891234 45 H 4.094917 8.304024 9.957257 5.620078 7.044830 46 H 2.438958 6.065951 8.218817 5.636973 4.839058 47 H 5.828520 9.780636 11.619445 3.483780 8.844227 48 H 4.828578 7.985681 10.188121 3.483552 7.229983 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993955 5.289876 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641936 8.275848 6.581940 4.716048 27 C 5.193731 5.855719 7.017948 5.293071 4.109124 28 C 7.334761 7.787346 9.377853 7.640410 5.960100 29 C 6.552104 7.126238 8.283889 6.557438 5.490832 30 C 7.512357 8.003359 9.385771 7.633687 6.287965 31 C 8.884059 9.332886 10.683607 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758298 6.230450 5.516815 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773588 8.533624 6.910605 4.843365 46 H 4.539868 5.300241 6.186438 4.506439 3.702116 47 H 8.272125 8.666228 10.353248 8.623473 6.853537 48 H 7.012096 7.590832 8.540839 6.864717 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410794 4.182201 6.836695 4.138301 4.804050 22 C 6.631747 7.218620 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083566 25 C 4.525767 4.135538 7.347484 5.119589 4.766151 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091976 7.500406 2.474437 9.379318 8.864626 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407842 8.663110 3.750576 10.676631 10.014324 30 C 10.429530 9.877754 4.258802 11.740449 11.245531 31 C 11.772411 11.092393 5.685472 13.067280 12.447998 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948164 4.200758 4.651272 4.234474 5.202709 35 H 4.557750 3.782407 4.045057 5.572971 4.940525 36 H 3.381213 2.936677 5.318397 4.156160 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353320 4.695450 7.065952 4.017542 5.210531 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393297 4.648489 8.085404 5.858485 5.160683 45 H 9.206257 9.448585 2.733140 10.574173 10.794231 46 H 7.338474 6.552889 2.660271 8.577180 7.901430 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750475 8.750911 4.615154 10.960835 10.063859 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761443 8.801052 0.000000 24 C 7.896505 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202266 8.122705 0.000000 26 C 8.912058 3.017856 11.033333 1.399103 9.211216 27 C 8.141748 3.764941 9.692265 1.398724 8.032225 28 C 9.995427 4.397586 12.129768 2.417553 10.092154 29 C 9.312757 4.943826 10.918457 2.418304 9.024359 30 C 10.181281 5.202190 12.082164 2.792497 10.010663 31 C 11.436569 6.605410 13.347086 4.219186 11.124006 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781001 6.088313 4.662175 3.880042 34 H 2.642331 4.406378 5.187465 5.937627 4.126722 35 H 6.316113 4.846485 5.701579 4.826161 6.494174 36 H 5.972457 5.788611 4.296658 6.344203 6.424801 37 H 6.863818 4.692738 5.909572 5.329492 7.510079 38 H 3.744416 5.590448 5.040292 5.599653 3.221452 39 H 4.668040 7.182964 3.362981 7.318972 4.213243 40 H 4.590019 8.502954 2.156413 9.959693 5.817717 41 H 5.635124 9.354001 2.137026 9.740807 5.273945 42 H 1.077115 6.822414 4.895921 8.238586 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441067 44 H 3.128030 8.504429 5.727309 8.732710 1.077061 45 H 9.000454 2.719286 11.276694 2.156617 9.517833 46 H 7.565551 4.027279 8.792237 2.139469 7.354090 47 H 10.826332 5.055452 13.115518 3.397027 10.980778 48 H 9.686631 5.882196 11.069700 3.398080 9.185894 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702908 5.016311 6.812741 6.247516 7.052023 34 H 6.926234 6.456380 8.163934 7.768383 8.540114 35 H 6.178327 4.575636 7.103821 5.757335 6.927432 36 H 7.654049 6.268885 8.694927 7.498404 8.630633 37 H 6.517159 5.458858 7.590528 6.699493 7.673557 38 H 6.893258 5.305092 7.759367 6.383469 7.540659 39 H 8.694853 6.926525 9.576438 7.997206 9.270027 40 H 11.122624 10.213093 12.353225 11.537701 12.547847 41 H 11.112818 9.388822 12.037329 10.458799 11.743691 42 H 9.189174 8.637830 10.351416 9.863919 10.662915 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824026 8.502792 10.603637 9.387263 10.406473 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370295 3.318742 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713527 4.021779 2.544966 3.482257 3.454438 39 H 10.416537 4.278552 4.487977 4.651808 3.448763 40 H 13.901116 4.516160 6.118425 4.701613 6.455989 41 H 12.881670 5.766112 6.551622 6.204152 5.486879 42 H 11.964178 4.685928 3.630313 2.540547 6.708152 43 H 6.614304 5.154664 4.596281 5.166267 5.904618 44 H 11.432567 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834511 5.858919 6.894082 6.664672 46 H 4.584586 5.546182 4.578726 5.999444 3.685731 47 H 2.667728 8.937563 7.673788 8.976765 8.131339 48 H 2.667347 8.015278 6.767121 8.330935 5.952945 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988944 4.556937 5.337549 4.233911 43 H 6.830300 5.665759 6.565534 8.234423 9.341186 44 H 7.102127 8.264602 3.738329 4.569024 6.585342 45 H 7.989597 6.769724 7.381934 9.192480 11.158724 46 H 5.410893 4.803073 4.450036 5.924890 9.460802 47 H 9.690194 8.521541 8.767030 10.624914 13.251736 48 H 7.718304 7.075656 6.509027 7.981463 11.877594 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392880 7.468910 0.000000 44 H 5.468210 4.156292 9.291955 0.000000 45 H 11.550365 9.158299 2.244304 10.207750 0.000000 46 H 8.378524 8.120817 4.776523 7.797293 4.282076 47 H 13.082082 11.137496 4.688809 11.499843 2.448289 48 H 10.402326 10.322809 6.323704 9.440796 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009882438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611720966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3035 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003312 -0.000001950 2 9 0.000000387 -0.000003333 -0.000000879 3 9 0.000000114 0.000000011 -0.000000526 4 8 -0.000000218 0.000001344 0.000000624 5 7 -0.000000623 -0.000001754 0.000003179 6 7 0.000000306 0.000000113 -0.000001343 7 7 -0.000000800 -0.000000200 0.000003688 8 7 -0.000000941 -0.000002479 0.000005047 9 7 -0.000000415 0.000004814 0.000000374 10 6 0.000000035 -0.000000304 -0.000000011 11 6 0.000000413 -0.000000628 -0.000001844 12 6 -0.000000131 -0.000001887 0.000001325 13 6 0.000000025 -0.000000207 -0.000000088 14 6 0.000000610 0.000001015 -0.000003097 15 6 0.000000559 -0.000000973 -0.000001785 16 6 0.000000225 -0.000001742 -0.000000474 17 6 -0.000000124 0.000001411 0.000000124 18 6 0.000000255 -0.000000670 -0.000001481 19 6 0.000000311 -0.000001700 -0.000000669 20 6 -0.000000102 0.000001512 0.000000002 21 6 -0.000000682 -0.000002709 0.000003683 22 6 0.000000527 -0.000002454 -0.000001635 23 6 0.000000059 -0.000000065 -0.000000394 24 6 0.000000219 0.000000500 -0.000000997 25 6 -0.000001074 -0.000000327 0.000005334 26 6 0.000000160 -0.000000202 -0.000001024 27 6 -0.000000013 0.000002324 -0.000000563 28 6 0.000000082 0.000000902 -0.000000620 29 6 -0.000000231 0.000003432 -0.000000233 30 6 -0.000000157 0.000002747 -0.000000347 31 6 -0.000000229 0.000003902 0.000000069 32 1 0.000000632 -0.000001811 -0.000002373 33 1 -0.000000226 -0.000001615 0.000001646 34 1 0.000000034 -0.000003161 0.000000788 35 1 0.000000411 0.000002199 -0.000002580 36 1 0.000000602 0.000001335 -0.000003181 37 1 0.000000906 0.000000733 -0.000004421 38 1 -0.000000521 0.000001449 0.000001914 39 1 -0.000000267 0.000002611 0.000000466 40 1 0.000000413 -0.000002919 -0.000001016 41 1 -0.000000240 0.000002766 0.000000236 42 1 -0.000000342 -0.000004174 0.000003015 43 1 0.000000602 -0.000003404 -0.000001664 44 1 -0.000001363 0.000000419 0.000006200 45 1 0.000000407 -0.000001592 -0.000001353 46 1 -0.000000052 0.000002853 -0.000000539 47 1 0.000000161 0.000000377 -0.000000706 48 1 -0.000000331 0.000004852 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 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 0.000000190 RMS 0.000000035 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.64D-11 DEPred=-3.06D-11 R= 8.62D-01 Trust test= 8.62D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.15983731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68055 0.31945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 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 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.114306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599749 2 9 0 -3.557551 -0.955302 1.729929 3 9 0 -6.923243 -0.957193 -1.512702 4 8 0 -0.782803 0.323095 -1.210246 5 7 0 -2.190550 1.985938 0.815597 6 7 0 1.565210 -1.041313 0.233669 7 7 0 -1.982723 2.729266 -0.292251 8 7 0 -3.806388 3.454608 0.811072 9 7 0 8.667095 0.760897 -1.745552 10 6 0 -1.503991 -0.181539 -0.113309 11 6 0 -0.863008 -1.542945 0.272746 12 6 0 -1.380970 0.814011 1.059724 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470677 -0.935644 15 6 0 0.493457 -1.360922 0.887024 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407209 -0.213268 -1.795955 18 6 0 2.658375 -0.932556 1.061919 19 6 0 -5.260544 -0.969099 0.133826 20 6 0 -4.733946 -0.399381 -2.159470 21 6 0 -3.286352 2.421594 1.449610 22 6 0 2.399051 -1.179723 2.382775 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976778 3.597029 -0.247072 26 6 0 5.120960 -0.528562 1.253771 27 6 0 4.037076 -0.265629 -0.881591 28 6 0 6.333037 -0.185183 0.687663 29 6 0 5.244454 0.078370 -1.459399 30 6 0 6.401141 0.120772 -0.675781 31 6 0 7.651168 0.474084 -1.265735 32 1 0 -1.516321 -1.984648 1.025800 33 1 0 -0.338650 1.115815 1.145259 34 1 0 -1.705260 0.377019 1.998949 35 1 0 -0.101529 -2.047649 -1.677056 36 1 0 -1.756194 -2.607067 -1.386130 37 1 0 -0.393824 -3.444344 -0.632709 38 1 0 -1.026851 1.259203 -1.300691 39 1 0 -2.679464 0.074653 -2.539643 40 1 0 -5.971753 -1.258830 0.891608 41 1 0 -5.066909 -0.258251 -3.176690 42 1 0 -3.653777 1.967940 2.354801 43 1 0 3.073764 -1.158460 3.221044 44 1 0 -3.098792 4.356366 -1.001115 45 1 0 5.085994 -0.768532 2.306835 46 1 0 3.137360 -0.300012 -1.477275 47 1 0 7.227819 -0.154576 1.292065 48 1 0 5.298347 0.314849 -2.512179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941217 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075657 4.858870 7 N 5.852267 4.488355 6.283965 2.841158 1.350206 8 N 7.008607 4.511487 5.880365 4.799392 2.183562 9 N 9.328481 12.824441 15.686450 9.475168 11.222685 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543384 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310580 5.664834 19 C 6.520936 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583627 21 C 5.785900 3.399346 5.780871 4.212634 1.338862 22 C 1.710311 5.996472 10.105911 5.029161 5.791536 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066795 5.110365 6.666145 25 C 6.972024 4.996954 6.157707 4.057076 2.083995 26 C 4.692373 8.702033 12.365271 6.453768 7.744216 27 C 4.963142 8.060648 11.000235 4.866811 6.836178 28 C 6.063411 9.975125 13.459813 7.382112 8.796684 29 C 6.277318 9.418895 12.211801 6.037367 8.005854 30 C 6.748412 10.301501 13.394091 7.206639 8.917410 31 C 8.171194 11.689847 14.646604 8.435505 10.172367 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236828 3.872039 7.397228 2.524694 2.072516 34 H 3.184697 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974421 6.910275 2.510474 5.181424 36 H 4.820696 3.960181 5.425542 3.092616 5.111943 37 H 3.909468 4.667607 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892260 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648171 2.990830 5.848367 4.863904 2.123795 43 H 2.442502 6.799929 11.062957 6.058419 6.586836 44 H 7.925249 5.990232 6.566739 4.655622 3.121583 45 H 4.421345 8.664789 12.603422 6.928513 7.922057 46 H 4.892424 7.452342 10.082107 3.978348 6.234537 47 H 6.760322 10.823913 14.448650 8.405938 9.670289 48 H 7.097916 9.901297 12.328192 6.218962 8.363624 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589602 10.927268 13.014614 0.000000 10 C 3.206181 2.955332 4.401940 10.344244 0.000000 11 C 2.479799 4.452501 5.824844 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432450 1.543457 13 C 4.636145 3.281025 4.147212 11.760407 1.526419 14 C 2.980719 5.377093 6.881299 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074050 4.245545 12.877109 2.557947 17 C 5.434149 3.598443 4.517659 12.113643 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826866 4.960198 4.705573 14.159947 3.846170 20 C 6.768940 4.565541 4.953555 13.457543 3.829731 21 C 6.083411 2.197314 1.321092 12.484065 3.520770 22 C 2.309352 6.452589 7.902832 7.752256 4.739255 23 C 7.345176 5.140465 5.021249 14.397396 4.310279 24 C 2.448508 6.838681 8.751093 5.378752 5.505906 25 C 6.509606 1.320303 1.352112 12.077618 4.057656 26 C 3.734552 7.966551 9.785661 4.820137 6.773426 27 C 2.820569 6.749422 8.844501 4.820504 5.594707 28 C 4.865310 8.866008 10.773636 3.501919 7.877853 29 C 4.202024 7.785985 9.923294 3.501742 6.886292 30 C 5.056063 8.788658 10.840611 2.586256 7.930881 31 C 6.448529 9.942101 12.019661 1.159566 9.250668 32 H 3.318612 4.916887 5.905592 10.905061 2.132820 33 H 3.018092 2.715259 4.196050 9.464999 2.150613 34 H 3.977921 3.295398 3.911182 11.034238 2.194112 35 H 2.727930 5.317471 7.084603 9.207681 2.809729 36 H 4.013360 5.452003 6.765714 10.959805 2.750794 37 H 3.219158 6.383884 7.831068 10.051006 3.485419 38 H 3.790173 2.022802 4.123733 9.716934 1.926986 39 H 5.191714 3.547279 4.890945 11.394995 2.708223 40 H 7.568752 5.763574 5.187657 15.010988 4.704393 41 H 7.498582 5.172761 5.592538 13.845927 4.699424 42 H 6.386910 3.221634 2.148621 13.041232 3.915789 43 H 3.348711 7.281876 8.626984 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325489 4.891235 45 H 4.094918 8.304011 9.957243 5.620078 7.044825 46 H 2.438958 6.065975 8.218841 5.636973 4.839068 47 H 5.828520 9.780628 11.619436 3.483780 8.844224 48 H 4.828578 7.985704 10.188144 3.483552 7.229992 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633046 6.126289 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993956 5.289876 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641931 8.275847 6.581942 4.716048 27 C 5.193732 5.855728 7.017953 5.293067 4.109124 28 C 7.334761 7.787343 9.377853 7.640412 5.960100 29 C 6.552105 7.126246 8.283894 6.557434 5.490832 30 C 7.512357 8.003362 9.385774 7.633686 6.287965 31 C 8.884060 9.332890 10.683610 8.931557 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230450 5.516814 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334655 6.773577 8.533620 6.910610 4.843365 46 H 4.539868 5.300257 6.186447 4.506431 3.702116 47 H 8.272125 8.666221 10.353246 8.623477 6.853537 48 H 7.012097 7.590845 8.540847 6.864712 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182200 6.836695 4.138300 4.804049 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715275 1.466499 9.231355 9.083568 25 C 4.525767 4.135538 7.347485 5.119590 4.766151 26 C 9.090105 9.062554 2.502867 10.451028 10.430056 27 C 8.091980 7.500412 2.474437 9.379322 8.864632 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407846 8.663117 3.750576 10.676636 10.014330 30 C 10.429532 9.877758 4.258802 11.740451 11.245535 31 C 11.772413 11.092398 5.685472 13.067282 12.448002 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948165 4.200757 4.651271 4.234474 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381213 2.936678 5.318397 4.156161 3.786679 37 H 4.560059 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842456 4.895572 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695449 7.065952 4.017540 5.210529 43 H 7.544093 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648489 8.085405 5.858485 5.160683 45 H 9.206253 9.448582 2.733140 10.574169 10.794229 46 H 7.338481 6.552898 2.660272 8.577187 7.901438 47 H 11.206775 11.074436 4.640910 12.568381 12.452182 48 H 9.750482 8.750919 4.615154 10.960842 10.063868 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761441 8.801051 0.000000 24 C 7.896507 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202266 8.122707 0.000000 26 C 8.912052 3.017855 11.033332 1.399103 9.211210 27 C 8.141761 3.764941 9.692269 1.398723 8.032241 28 C 9.995423 4.397585 12.129769 2.417553 10.092151 29 C 9.312769 4.943827 10.918462 2.418304 9.024375 30 C 10.181286 5.202190 12.082167 2.792497 10.010670 31 C 11.436574 6.605410 13.347090 4.219186 11.124014 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.780999 6.088313 4.662176 3.880042 34 H 2.642331 4.406375 5.187465 5.937628 4.126722 35 H 6.316113 4.846486 5.701580 4.826161 6.494175 36 H 5.972456 5.788611 4.296659 6.344202 6.424802 37 H 6.863818 4.692739 5.909573 5.329491 7.510080 38 H 3.744416 5.590446 5.040292 5.599655 3.221453 39 H 4.668039 7.182964 3.362981 7.318974 4.213242 40 H 4.590018 8.502952 2.156413 9.959693 5.817718 41 H 5.635123 9.354001 2.137026 9.740809 5.273945 42 H 1.077114 6.822411 4.895919 8.238587 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504427 5.727309 8.732713 1.077061 45 H 9.000440 2.719285 11.276691 2.156617 9.517818 46 H 7.565571 4.027280 8.792244 2.139469 7.354115 47 H 10.826323 5.055451 13.115517 3.397027 10.980769 48 H 9.686650 5.882197 11.069708 3.398080 9.185919 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702902 5.016322 6.812738 6.247526 7.052027 34 H 6.926229 6.456387 8.163930 7.768390 8.540116 35 H 6.178330 4.575632 7.103823 5.757331 6.927432 36 H 7.654051 6.268881 8.694929 7.498401 8.630633 37 H 6.517164 5.458850 7.590531 6.699486 7.673555 38 H 6.893255 5.305103 7.759365 6.383480 7.540663 39 H 8.694853 6.926531 9.576439 7.997213 9.270032 40 H 11.122622 10.213096 12.353224 11.537705 12.547849 41 H 11.112818 9.388828 12.037331 10.458806 11.743695 42 H 9.189167 8.637840 10.351412 9.863930 10.662919 43 H 2.908254 4.307752 4.241243 5.305486 5.281393 44 H 9.824020 8.502808 10.603633 9.387280 10.406480 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370299 3.318743 0.000000 34 H 9.910112 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970880 2.478177 4.894820 4.821650 1.768291 38 H 8.713533 4.021779 2.544966 3.482257 3.454438 39 H 10.416542 4.278552 4.487976 4.651808 3.448764 40 H 13.901118 4.516159 6.118425 4.701614 6.455990 41 H 12.881675 5.766112 6.551621 6.204152 5.486880 42 H 11.964183 4.685927 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596279 5.166264 5.904619 44 H 11.432576 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834512 5.858907 6.894071 6.664677 46 H 4.584586 5.546182 4.578744 5.999456 3.685723 47 H 2.667728 8.937564 7.673780 8.976758 8.131343 48 H 2.667348 8.015278 6.767136 8.330945 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609109 2.381027 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556937 5.337547 4.233909 43 H 6.830301 5.665760 6.565533 8.234422 9.341184 44 H 7.102127 8.264603 3.738330 4.569024 6.585342 45 H 7.989602 6.769733 7.381926 9.192478 11.158720 46 H 5.410886 4.803059 4.450055 5.924900 9.460808 47 H 9.690198 8.521547 8.767025 10.624913 13.251734 48 H 7.718299 7.075645 6.509043 7.981473 11.877600 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468209 4.156292 9.291953 0.000000 45 H 11.550363 9.158285 2.244302 10.207735 0.000000 46 H 8.378532 8.120835 4.776524 7.797319 4.282076 47 H 13.082082 11.137487 4.688808 11.499834 2.448288 48 H 10.402335 10.322826 6.323705 9.440823 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009052149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610890668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003165 -0.000002016 2 9 0.000000403 -0.000003332 -0.000000840 3 9 0.000000113 0.000000011 -0.000000527 4 8 -0.000000217 0.000001391 0.000000639 5 7 -0.000000600 -0.000001743 0.000002962 6 7 0.000000262 0.000000156 -0.000001387 7 7 -0.000000621 0.000000007 0.000004062 8 7 -0.000000715 -0.000001967 0.000005344 9 7 -0.000000354 0.000004835 0.000000349 10 6 0.000000010 -0.000000286 0.000000018 11 6 0.000000451 -0.000000637 -0.000001855 12 6 -0.000000144 -0.000001833 0.000001336 13 6 0.000000033 -0.000000216 -0.000000114 14 6 0.000000595 0.000001023 -0.000003095 15 6 0.000000449 -0.000001107 -0.000001748 16 6 0.000000239 -0.000001732 -0.000000531 17 6 -0.000000130 0.000001402 0.000000141 18 6 0.000000326 -0.000000606 -0.000001340 19 6 0.000000268 -0.000001701 -0.000000693 20 6 -0.000000103 0.000001505 0.000000018 21 6 -0.000000743 -0.000002953 0.000003519 22 6 0.000000541 -0.000002568 -0.000001638 23 6 0.000000084 -0.000000058 -0.000000386 24 6 0.000000192 0.000000508 -0.000000992 25 6 -0.000001367 -0.000000872 0.000004951 26 6 0.000000269 -0.000000202 -0.000001023 27 6 -0.000000002 0.000002347 -0.000000604 28 6 0.000000108 0.000000927 -0.000000799 29 6 -0.000000072 0.000003467 -0.000000175 30 6 -0.000000061 0.000002762 -0.000000321 31 6 -0.000000511 0.000003822 0.000000189 32 1 0.000000630 -0.000001806 -0.000002374 33 1 -0.000000238 -0.000001633 0.000001651 34 1 0.000000035 -0.000003162 0.000000788 35 1 0.000000410 0.000002196 -0.000002582 36 1 0.000000600 0.000001332 -0.000003187 37 1 0.000000909 0.000000723 -0.000004420 38 1 -0.000000507 0.000001429 0.000001898 39 1 -0.000000277 0.000002602 0.000000469 40 1 0.000000414 -0.000002916 -0.000001014 41 1 -0.000000237 0.000002762 0.000000241 42 1 -0.000000383 -0.000004197 0.000003062 43 1 0.000000598 -0.000003421 -0.000001689 44 1 -0.000001362 0.000000442 0.000006223 45 1 0.000000398 -0.000001627 -0.000001343 46 1 -0.000000089 0.000002876 -0.000000547 47 1 0.000000115 0.000000344 -0.000000723 48 1 -0.000000357 0.000004874 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000237 RMS 0.000000035 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 3.41D-11 DEPred=-5.11D-12 R=-6.67D+00 Trust test=-6.67D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.98389579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 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 0.000158 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.975246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564379 2.599755 2 9 0 -3.557553 -0.955290 1.729932 3 9 0 -6.923242 -0.957196 -1.512703 4 8 0 -0.782801 0.323087 -1.210247 5 7 0 -2.190547 1.985940 0.815587 6 7 0 1.565208 -1.041312 0.233675 7 7 0 -1.982719 2.729262 -0.292265 8 7 0 -3.806379 3.454616 0.811059 9 7 0 8.667086 0.760913 -1.745555 10 6 0 -1.503990 -0.181541 -0.113308 11 6 0 -0.863009 -1.542946 0.272754 12 6 0 -1.380968 0.814013 1.059721 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774516 -2.470685 -0.935632 15 6 0 0.493456 -1.360923 0.887030 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407206 -0.213279 -1.795956 18 6 0 2.658374 -0.932557 1.061924 19 6 0 -5.260545 -0.969095 0.133827 20 6 0 -4.733943 -0.399392 -2.159471 21 6 0 -3.286346 2.421603 1.449599 22 6 0 2.399053 -1.179728 2.382780 23 6 0 -5.637133 -0.774508 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976773 3.597026 -0.247090 26 6 0 5.120967 -0.528603 1.253763 27 6 0 4.037064 -0.265585 -0.881579 28 6 0 6.333042 -0.185220 0.687654 29 6 0 5.244439 0.078419 -1.459388 30 6 0 6.401135 0.120781 -0.675781 31 6 0 7.651160 0.474096 -1.265736 32 1 0 -1.516322 -1.984645 1.025809 33 1 0 -0.338648 1.115817 1.145254 34 1 0 -1.705259 0.377026 1.998947 35 1 0 -0.101530 -2.047662 -1.677046 36 1 0 -1.756196 -2.607076 -1.386117 37 1 0 -0.393826 -3.444351 -0.632692 38 1 0 -1.026849 1.259194 -1.300697 39 1 0 -2.679459 0.074636 -2.539646 40 1 0 -5.971754 -1.258820 0.891610 41 1 0 -5.066905 -0.258268 -3.176693 42 1 0 -3.653772 1.967953 2.354794 43 1 0 3.073767 -1.158464 3.221047 44 1 0 -3.098787 4.356361 -1.001136 45 1 0 5.086009 -0.768611 2.306818 46 1 0 3.137341 -0.299937 -1.477254 47 1 0 7.227832 -0.154645 1.292046 48 1 0 5.298325 0.314932 -2.512160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941223 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666642 3.075653 4.858865 7 N 5.852272 4.488352 6.283965 2.841157 1.350206 8 N 7.008613 4.511487 5.880373 4.799394 2.183562 9 N 9.328481 12.824435 15.686441 9.475157 11.222670 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210181 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251760 9.921526 4.310579 5.664834 19 C 6.520940 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785906 3.399344 5.780876 4.212635 1.338861 22 C 1.710312 5.996476 10.105913 5.029163 5.791543 23 C 7.462320 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066793 5.110361 6.666141 25 C 6.972030 4.996950 6.157705 4.057076 2.083995 26 C 4.692374 8.702040 12.365273 6.453774 7.744234 27 C 4.963141 8.060637 11.000224 4.866791 6.836144 28 C 6.063411 9.975130 13.459813 7.382115 8.796696 29 C 6.277317 9.418884 12.211790 6.037347 8.005821 30 C 6.748412 10.301497 13.394084 7.206630 8.917399 31 C 8.171193 11.689842 14.646596 8.435495 10.172354 32 H 2.788439 2.392066 6.060897 3.296002 4.032904 33 H 3.236834 3.872038 7.397229 2.524694 2.072516 34 H 3.184704 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974421 6.910273 2.510474 5.181424 36 H 4.820694 3.960182 5.425540 3.092618 5.111943 37 H 3.909463 4.667609 7.042274 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938971 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408162 42 H 5.648177 2.990830 5.848373 4.863905 2.123795 43 H 2.442502 6.799934 11.062960 6.058422 6.586844 44 H 7.925255 5.990228 6.566738 4.655622 3.121582 45 H 4.421346 8.664803 12.603429 6.928527 7.922095 46 H 4.892421 7.452324 10.082091 3.978312 6.234480 47 H 6.760324 10.823922 14.448653 8.405946 9.670314 48 H 7.097915 9.901281 12.328175 6.218933 8.363574 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589600 10.927250 13.014593 0.000000 10 C 3.206178 2.955332 4.401942 10.344236 0.000000 11 C 2.479798 4.452501 5.824846 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432439 1.543457 13 C 4.636143 3.281024 4.147217 11.760398 1.526419 14 C 2.980721 5.377093 6.881302 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526145 16 C 5.505337 4.074048 4.245548 12.877103 2.557947 17 C 5.434146 3.598444 4.517667 12.113633 2.540579 18 C 1.375804 6.064857 7.816857 6.845026 4.389814 19 C 6.826865 4.960196 4.705577 14.159940 3.846170 20 C 6.768937 4.565542 4.953565 13.457533 3.829731 21 C 6.083406 2.197314 1.321092 12.484047 3.520772 22 C 2.309352 6.452595 7.902837 7.752256 4.739258 23 C 7.345174 5.140464 5.021256 14.397387 4.310279 24 C 2.448507 6.838676 8.751087 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077598 4.057655 26 C 3.734551 7.966570 9.785680 4.820137 6.773432 27 C 2.820569 6.749384 8.844462 4.820504 5.594692 28 C 4.865309 8.866021 10.773648 3.501918 7.877856 29 C 4.202024 7.785947 9.923253 3.501742 6.886276 30 C 5.056062 8.788644 10.840595 2.586256 7.930874 31 C 6.448528 9.942085 12.019642 1.159566 9.250660 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018087 2.715260 4.196049 9.464987 2.150613 34 H 3.977918 3.295398 3.911181 11.034229 2.194112 35 H 2.727932 5.317470 7.084605 9.207682 2.809729 36 H 4.013361 5.452003 6.765719 10.959806 2.750795 37 H 3.219162 6.383883 7.831071 10.051012 3.485419 38 H 3.790169 2.022801 4.123734 9.716921 1.926986 39 H 5.191710 3.547282 4.890954 11.394983 2.708223 40 H 7.568751 5.763572 5.187660 15.010982 4.704393 41 H 7.498579 5.172762 5.592549 13.845916 4.699424 42 H 6.386906 3.221634 2.148621 13.041217 3.915791 43 H 3.348711 7.281883 8.626990 7.722458 5.747013 44 H 7.239646 2.096558 2.144267 12.325468 4.891234 45 H 4.094916 8.304051 9.957285 5.620078 7.044839 46 H 2.438958 6.065910 8.218777 5.636973 4.839041 47 H 5.828519 9.780654 11.619463 3.483779 8.844232 48 H 4.828578 7.985644 10.188083 3.483552 7.229969 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850048 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376885 22 C 3.901946 4.473706 6.137183 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919847 5.544365 6.993953 5.289876 3.574059 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641945 8.275851 6.581934 4.716047 27 C 5.193731 5.855702 7.017940 5.293079 4.109124 28 C 7.334760 7.787352 9.377855 7.640405 5.960100 29 C 6.552104 7.126221 8.283880 6.557445 5.490831 30 C 7.512356 8.003354 9.385768 7.633688 6.287964 31 C 8.884058 9.332879 10.683602 8.931558 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897204 2.125170 3.560945 4.885727 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758300 6.230451 5.516815 43 H 4.933403 5.329790 7.130544 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334653 6.773607 8.533631 6.910594 4.843364 46 H 4.539868 5.300212 6.186424 4.506454 3.702116 47 H 8.272124 8.666239 10.353252 8.623466 6.853536 48 H 7.012096 7.590808 8.540827 6.864729 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410794 4.182205 6.836694 4.138302 4.804054 22 C 6.631749 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715271 1.466499 9.231354 9.083564 25 C 4.525764 4.135539 7.347485 5.119587 4.766152 26 C 9.090110 9.062557 2.502867 10.451032 10.430058 27 C 8.091969 7.500398 2.474437 9.379312 8.864619 28 C 10.282390 10.051942 3.768524 11.633247 11.429354 29 C 9.407835 8.663102 3.750576 10.676625 10.014316 30 C 10.429527 9.877750 4.258802 11.740446 11.245527 31 C 11.772407 11.092388 5.685471 13.067276 12.447993 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631105 5.440120 5.704006 34 H 2.948164 4.200758 4.651271 4.234474 5.202710 35 H 4.557750 3.782406 4.045057 5.572970 4.940523 36 H 3.381214 2.936677 5.318397 4.156161 3.786677 37 H 4.560060 4.568749 4.300786 5.513564 5.517195 38 H 3.949286 2.842456 4.895571 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353322 4.695454 7.065951 4.017544 5.210536 43 H 7.544097 8.250255 2.210294 8.889743 9.512439 44 H 5.393295 4.648491 8.085405 5.858482 5.160684 45 H 9.206264 9.448590 2.733140 10.574179 10.794236 46 H 7.338462 6.552875 2.660271 8.577170 7.901419 47 H 11.206782 11.074440 4.640910 12.568387 12.452185 48 H 9.750464 8.750898 4.615153 10.960825 10.063848 21 22 23 24 25 21 C 0.000000 22 C 6.794422 0.000000 23 C 4.761445 8.801053 0.000000 24 C 7.896501 2.531827 9.738158 0.000000 25 C 2.087154 7.657225 5.202265 8.122702 0.000000 26 C 8.912069 3.017857 11.033335 1.399102 9.211231 27 C 8.141726 3.764940 9.692258 1.398723 8.032201 28 C 9.995435 4.397587 12.129769 2.417553 10.092165 29 C 9.312735 4.943826 10.918449 2.418304 9.024334 30 C 10.181273 5.202190 12.082160 2.792497 10.010655 31 C 11.436559 6.605410 13.347082 4.219185 11.123996 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238306 3.781005 6.088313 4.662172 3.880042 34 H 2.642330 4.406380 5.187465 5.937625 4.126721 35 H 6.316113 4.846485 5.701578 4.826161 6.494174 36 H 5.972458 5.788609 4.296658 6.344203 6.424802 37 H 6.863819 4.692735 5.909573 5.329493 7.510079 38 H 3.744417 5.590451 5.040291 5.599651 3.221452 39 H 4.668044 7.182965 3.362981 7.318970 4.213245 40 H 4.590019 8.502955 2.156413 9.959692 5.817714 41 H 5.635129 9.354002 2.137026 9.740805 5.273947 42 H 1.077114 6.822416 4.895925 8.238582 3.143566 43 H 7.510389 1.076282 9.768415 2.937890 8.441072 44 H 3.128030 8.504434 5.727308 8.732708 1.077061 45 H 9.000479 2.719287 11.276699 2.156617 9.517862 46 H 7.565514 4.027278 8.792226 2.139469 7.354047 47 H 10.826348 5.055453 13.115521 3.397027 10.980798 48 H 9.686598 5.882196 11.069690 3.398080 9.185854 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702919 5.016291 6.812748 6.247497 7.052017 34 H 6.926242 6.456365 8.163939 7.768369 8.540109 35 H 6.178321 4.575645 7.103817 5.757342 6.927433 36 H 7.654044 6.268891 8.694923 7.498410 8.630634 37 H 6.517149 5.458872 7.590520 6.699505 7.673560 38 H 6.893266 5.305075 7.759372 6.383453 7.540653 39 H 8.694854 6.926516 9.576438 7.997196 9.270023 40 H 11.122627 10.213087 12.353227 11.537695 12.547844 41 H 11.112819 9.388815 12.037329 10.458791 11.743687 42 H 9.189184 8.637809 10.351423 9.863898 10.662907 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824041 8.502766 10.603648 9.387236 10.406465 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370288 3.318742 0.000000 34 H 9.910104 2.561286 1.772633 0.000000 35 H 8.162882 3.051399 4.246081 4.686575 0.000000 36 H 9.899822 2.502468 4.719875 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821649 1.768291 38 H 8.713520 4.021779 2.544967 3.482257 3.454438 39 H 10.416531 4.278551 4.487977 4.651809 3.448760 40 H 13.901113 4.516160 6.118424 4.701613 6.455989 41 H 12.881665 5.766111 6.551622 6.204153 5.486877 42 H 11.964169 4.685928 3.630312 2.540546 6.708153 43 H 6.614303 5.154664 4.596286 5.166271 5.904617 44 H 11.432556 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834509 5.858943 6.894099 6.664662 46 H 4.584586 5.546183 4.578691 5.999419 3.685749 47 H 2.667728 8.937562 7.673802 8.976776 8.131332 48 H 2.667347 8.015279 6.767094 8.330914 5.952957 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977626 6.181692 5.966464 4.938707 0.000000 41 H 4.436649 6.201672 4.705752 2.493301 4.286134 42 H 6.206940 6.988945 4.556938 5.337553 4.233912 43 H 6.830299 5.665755 6.565538 8.234424 9.341188 44 H 7.102128 8.264603 3.738329 4.569027 6.585339 45 H 7.989587 6.769705 7.381951 9.192485 11.158730 46 H 5.410906 4.803099 4.450004 5.924875 9.460792 47 H 9.690187 8.521528 8.767041 10.624916 13.251740 48 H 7.718314 7.075676 6.509001 7.981449 11.877585 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392881 7.468912 0.000000 44 H 5.468212 4.156292 9.291961 0.000000 45 H 11.550369 9.158322 2.244308 10.207780 0.000000 46 H 8.378513 8.120784 4.776521 7.797248 4.282076 47 H 13.082084 11.137511 4.688811 11.499865 2.448289 48 H 10.402314 10.322778 6.323703 9.440753 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011388517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613227047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1652 1498. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000691 -0.000003464 -0.000002035 2 9 0.000000405 -0.000003340 -0.000000791 3 9 0.000000148 0.000000014 -0.000000505 4 8 -0.000000228 0.000001337 0.000000639 5 7 -0.000000334 -0.000001750 0.000003028 6 7 0.000000364 0.000000072 -0.000001388 7 7 -0.000001112 -0.000000406 0.000003749 8 7 -0.000001282 -0.000002523 0.000004654 9 7 -0.000000382 0.000004827 0.000000354 10 6 0.000000044 -0.000000290 -0.000000012 11 6 0.000000413 -0.000000560 -0.000001824 12 6 -0.000000230 -0.000001805 0.000001311 13 6 0.000000064 -0.000000206 -0.000000153 14 6 0.000000619 0.000000998 -0.000003102 15 6 0.000000408 -0.000000909 -0.000001689 16 6 0.000000164 -0.000001759 -0.000000540 17 6 -0.000000146 0.000001408 0.000000133 18 6 0.000000339 -0.000000758 -0.000001369 19 6 0.000000290 -0.000001700 -0.000000678 20 6 -0.000000132 0.000001498 0.000000051 21 6 -0.000000469 -0.000002686 0.000003799 22 6 0.000000506 -0.000002304 -0.000001680 23 6 0.000000074 -0.000000050 -0.000000453 24 6 0.000000158 0.000000463 -0.000000956 25 6 -0.000000755 -0.000000083 0.000005591 26 6 0.000000243 -0.000000186 -0.000001035 27 6 -0.000000049 0.000002330 -0.000000613 28 6 0.000000090 0.000000904 -0.000000629 29 6 -0.000000225 0.000003441 -0.000000255 30 6 -0.000000104 0.000002743 -0.000000279 31 6 -0.000000272 0.000003889 0.000000087 32 1 0.000000645 -0.000001817 -0.000002388 33 1 -0.000000259 -0.000001620 0.000001644 34 1 0.000000051 -0.000003164 0.000000793 35 1 0.000000421 0.000002202 -0.000002591 36 1 0.000000598 0.000001339 -0.000003179 37 1 0.000000907 0.000000724 -0.000004419 38 1 -0.000000516 0.000001436 0.000001917 39 1 -0.000000275 0.000002605 0.000000477 40 1 0.000000409 -0.000002919 -0.000001015 41 1 -0.000000232 0.000002766 0.000000242 42 1 -0.000000378 -0.000004203 0.000003136 43 1 0.000000587 -0.000003381 -0.000001679 44 1 -0.000001380 0.000000397 0.000006211 45 1 0.000000400 -0.000001597 -0.000001344 46 1 -0.000000056 0.000002857 -0.000000546 47 1 0.000000120 0.000000370 -0.000000722 48 1 -0.000000343 0.000004860 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 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 0.000000338 RMS 0.000000045 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.55D-11 DEPred=-7.98D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.01489947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 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0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.383244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564378 2.599748 2 9 0 -3.557551 -0.955305 1.729928 3 9 0 -6.923243 -0.957192 -1.512704 4 8 0 -0.782803 0.323097 -1.210244 5 7 0 -2.190550 1.985938 0.815600 6 7 0 1.565210 -1.041313 0.233668 7 7 0 -1.982722 2.729268 -0.292247 8 7 0 -3.806393 3.454603 0.811072 9 7 0 8.667096 0.760892 -1.745554 10 6 0 -1.503991 -0.181538 -0.113308 11 6 0 -0.863007 -1.542944 0.272746 12 6 0 -1.380971 0.814011 1.059727 13 6 0 -2.968602 -0.394067 -0.487072 14 6 0 -0.774514 -2.470675 -0.935646 15 6 0 0.493457 -1.360922 0.887023 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407209 -0.213265 -1.795954 18 6 0 2.658375 -0.932555 1.061918 19 6 0 -5.260544 -0.969101 0.133825 20 6 0 -4.733946 -0.399378 -2.159470 21 6 0 -3.286356 2.421591 1.449610 22 6 0 2.399051 -1.179720 2.382775 23 6 0 -5.637134 -0.774504 -1.182899 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976778 3.597030 -0.247069 26 6 0 5.120959 -0.528555 1.253772 27 6 0 4.037079 -0.265638 -0.881594 28 6 0 6.333036 -0.185177 0.687664 29 6 0 5.244457 0.078360 -1.459402 30 6 0 6.401142 0.120770 -0.675782 31 6 0 7.651169 0.474080 -1.265736 32 1 0 -1.516320 -1.984649 1.025799 33 1 0 -0.338651 1.115815 1.145262 34 1 0 -1.705261 0.377018 1.998951 35 1 0 -0.101528 -2.047647 -1.677057 36 1 0 -1.756194 -2.607064 -1.386132 37 1 0 -0.393823 -3.444342 -0.632711 38 1 0 -1.026851 1.259205 -1.300688 39 1 0 -2.679464 0.074658 -2.539642 40 1 0 -5.971753 -1.258834 0.891605 41 1 0 -5.066909 -0.258246 -3.176690 42 1 0 -3.653782 1.967934 2.354800 43 1 0 3.073764 -1.158456 3.221043 44 1 0 -3.098793 4.356368 -1.001110 45 1 0 5.085992 -0.768518 2.306837 46 1 0 3.137364 -0.300026 -1.477279 47 1 0 7.227817 -0.154563 1.292067 48 1 0 5.298351 0.314832 -2.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941215 3.369807 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858872 7 N 5.852265 4.488357 6.283967 2.841158 1.350206 8 N 7.008607 4.511486 5.880359 4.799390 2.183563 9 N 9.328481 12.824442 15.686450 9.475169 11.222689 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809209 12 C 3.543382 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807247 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282648 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921527 4.310579 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315314 20 C 7.351552 4.101265 2.349997 4.127291 4.583627 21 C 5.785900 3.399346 5.780867 4.212632 1.338862 22 C 1.710311 5.996472 10.105911 5.029159 5.791534 23 C 7.462318 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066796 5.110365 6.666147 25 C 6.972022 4.996955 6.157707 4.057076 2.083995 26 C 4.692373 8.702033 12.365271 6.453766 7.744213 27 C 4.963142 8.060651 11.000236 4.866814 6.836185 28 C 6.063410 9.975126 13.459813 7.382111 8.796683 29 C 6.277319 9.418898 12.211803 6.037370 8.005861 30 C 6.748412 10.301502 13.394091 7.206640 8.917413 31 C 8.171193 11.689849 14.646605 8.435506 10.172371 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236826 3.872040 7.397229 2.524694 2.072516 34 H 3.184696 2.297485 6.429554 3.339575 2.055346 35 H 4.386818 4.974420 6.910275 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092616 5.111943 37 H 3.909469 4.667606 7.042274 3.831247 5.900320 38 H 5.131437 4.526934 6.302762 0.971616 2.522105 39 H 6.390513 4.478961 4.486533 2.329451 3.892259 40 H 6.938968 2.573574 2.603272 5.817686 4.983153 41 H 8.298901 5.180632 2.589083 4.749572 5.408159 42 H 5.648171 2.990828 5.848361 4.863902 2.123796 43 H 2.442501 6.799929 11.062957 6.058417 6.586833 44 H 7.925247 5.990233 6.566740 4.655622 3.121583 45 H 4.421344 8.664788 12.603421 6.928509 7.922050 46 H 4.892424 7.452346 10.082110 3.978354 6.234549 47 H 6.760322 10.823913 14.448649 8.405936 9.670285 48 H 7.097916 9.901301 12.328194 6.218967 8.363635 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589602 10.927271 13.014621 0.000000 10 C 3.206182 2.955333 4.401938 10.344246 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578349 2.420361 3.594055 10.432453 1.543457 13 C 4.636146 3.281027 4.147208 11.760408 1.526419 14 C 2.980718 5.377094 6.881296 10.012142 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505340 4.074052 4.245542 12.877111 2.557947 17 C 5.434150 3.598444 4.517653 12.113644 2.540579 18 C 1.375804 6.064857 7.816861 6.845027 4.389815 19 C 6.826867 4.960200 4.705569 14.159948 3.846170 20 C 6.768941 4.565542 4.953549 13.457544 3.829731 21 C 6.083413 2.197314 1.321092 12.484070 3.520769 22 C 2.309352 6.452586 7.902831 7.752256 4.739254 23 C 7.345176 5.140467 5.021243 14.397397 4.310279 24 C 2.448508 6.838682 8.751096 5.378752 5.505907 25 C 6.509608 1.320303 1.352112 12.077622 4.057655 26 C 3.734552 7.966547 9.785660 4.820137 6.773425 27 C 2.820570 6.749429 8.844510 4.820504 5.594711 28 C 4.865310 8.866005 10.773637 3.501919 7.877852 29 C 4.202024 7.785992 9.923303 3.501742 6.886295 30 C 5.056063 8.788660 10.840616 2.586256 7.930882 31 C 6.448529 9.942104 12.019667 1.159566 9.250669 32 H 3.318611 4.916887 5.905591 10.905061 2.132821 33 H 3.018095 2.715259 4.196051 9.465002 2.150613 34 H 3.977923 3.295398 3.911182 11.034241 2.194112 35 H 2.727928 5.317472 7.084601 9.207679 2.809729 36 H 4.013359 5.452003 6.765710 10.959803 2.750794 37 H 3.219157 6.383884 7.831066 10.051004 3.485419 38 H 3.790173 2.022802 4.123731 9.716935 1.926986 39 H 5.191714 3.547279 4.890939 11.394995 2.708223 40 H 7.568752 5.763577 5.187654 15.010990 4.704393 41 H 7.498583 5.172761 5.592530 13.845927 4.699424 42 H 6.386913 3.221634 2.148621 13.041239 3.915787 43 H 3.348711 7.281872 8.626983 7.722458 5.747008 44 H 7.239652 2.096558 2.144267 12.325493 4.891234 45 H 4.094918 8.304003 9.957237 5.620078 7.044822 46 H 2.438958 6.065988 8.218854 5.636973 4.839074 47 H 5.828521 9.780622 11.619434 3.483780 8.844223 48 H 4.828578 7.985715 10.188157 3.483552 7.229996 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838854 4.483990 17 C 3.538436 3.649089 1.392206 3.573110 4.871414 18 C 3.659987 4.400774 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432147 5.994419 5.376885 22 C 3.901945 4.473699 6.137180 4.769696 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544370 6.993956 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148109 6.641929 8.275846 6.581944 4.716048 27 C 5.193732 5.855734 7.017956 5.293065 4.109124 28 C 7.334762 7.787343 9.377852 7.640413 5.960101 29 C 6.552105 7.126253 8.283897 6.557431 5.490832 30 C 7.512357 8.003365 9.385775 7.633685 6.287965 31 C 8.884060 9.332892 10.683611 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944658 2.859096 3.758292 6.230447 5.516815 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334655 6.773573 8.533618 6.910613 4.843366 46 H 4.539868 5.300266 6.186451 4.506426 3.702117 47 H 8.272126 8.666219 10.353245 8.623479 6.853537 48 H 7.012097 7.590853 8.540851 6.864708 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410791 4.182195 6.836697 4.138297 4.804044 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525769 4.135537 7.347485 5.119591 4.766150 26 C 9.090105 9.062554 2.502867 10.451027 10.430055 27 C 8.091983 7.500414 2.474437 9.379324 8.864633 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407849 8.663119 3.750576 10.676638 10.014332 30 C 10.429533 9.877758 4.258802 11.740452 11.245535 31 C 11.772415 11.092398 5.685472 13.067283 12.448002 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631106 5.440121 5.704005 34 H 2.948165 4.200757 4.651272 4.234474 5.202709 35 H 4.557750 3.782409 4.045056 5.572971 4.940527 36 H 3.381212 2.936678 5.318397 4.156160 3.786679 37 H 4.560057 4.568751 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895570 4.994731 4.151019 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353315 4.695443 7.065954 4.017535 5.210523 43 H 7.544093 8.250252 2.210294 8.889739 9.512436 44 H 5.393299 4.648488 8.085405 5.858486 5.160682 45 H 9.206251 9.448580 2.733140 10.574168 10.794227 46 H 7.338485 6.552901 2.660272 8.577189 7.901441 47 H 11.206774 11.074435 4.640910 12.568380 12.452181 48 H 9.750485 8.750923 4.615154 10.960845 10.063870 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761437 8.801051 0.000000 24 C 7.896510 2.531827 9.738161 0.000000 25 C 2.087154 7.657216 5.202266 8.122709 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211206 27 C 8.141769 3.764941 9.692271 1.398724 8.032249 28 C 9.995424 4.397585 12.129768 2.417553 10.092148 29 C 9.312778 4.943827 10.918463 2.418304 9.024383 30 C 10.181291 5.202190 12.082167 2.792497 10.010673 31 C 11.436580 6.605410 13.347090 4.219186 11.124018 32 H 4.767346 4.221306 4.829483 5.677520 5.908321 33 H 3.238308 3.780996 6.088313 4.662178 3.880042 34 H 2.642331 4.406374 5.187465 5.937630 4.126722 35 H 6.316111 4.846486 5.701581 4.826160 6.494175 36 H 5.972453 5.788612 4.296659 6.344202 6.424801 37 H 6.863816 4.692741 5.909573 5.329491 7.510080 38 H 3.744415 5.590443 5.040293 5.599655 3.221452 39 H 4.668034 7.182963 3.362981 7.318975 4.213240 40 H 4.590016 8.502952 2.156412 9.959694 5.817719 41 H 5.635118 9.354000 2.137026 9.740810 5.273943 42 H 1.077115 6.822412 4.895913 8.238591 3.143566 43 H 7.510381 1.076282 9.768412 2.937890 8.441060 44 H 3.128030 8.504424 5.727309 8.732714 1.077061 45 H 9.000435 2.719284 11.276690 2.156618 9.517810 46 H 7.565583 4.027280 8.792247 2.139469 7.354128 47 H 10.826321 5.055450 13.115516 3.397027 10.980763 48 H 9.686662 5.882197 11.069710 3.398080 9.185931 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016330 6.812737 6.247534 7.052030 34 H 6.926228 6.456392 8.163930 7.768396 8.540119 35 H 6.178330 4.575629 7.103823 5.757328 6.927430 36 H 7.654052 6.268878 8.694930 7.498398 8.630631 37 H 6.517167 5.458846 7.590533 6.699482 7.673554 38 H 6.893251 5.305108 7.759363 6.383485 7.540664 39 H 8.694852 6.926533 9.576438 7.997215 9.270032 40 H 11.122622 10.213098 12.353225 11.537707 12.547850 41 H 11.112817 9.388829 12.037330 10.458807 11.743696 42 H 9.189168 8.637849 10.351414 9.863938 10.662924 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824015 8.502816 10.603630 9.387289 10.406483 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318742 0.000000 34 H 9.910115 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970879 2.478177 4.894821 4.821650 1.768291 38 H 8.713534 4.021779 2.544965 3.482256 3.454439 39 H 10.416542 4.278553 4.487976 4.651808 3.448765 40 H 13.901119 4.516159 6.118426 4.701614 6.455989 41 H 12.881676 5.766113 6.551621 6.204151 5.486881 42 H 11.964189 4.685926 3.630315 2.540547 6.708150 43 H 6.614303 5.154664 4.596276 5.166262 5.904619 44 H 11.432579 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834513 5.858901 6.894067 6.664679 46 H 4.584586 5.546181 4.578756 5.999465 3.685717 47 H 2.667728 8.937564 7.673777 8.976756 8.131344 48 H 2.667347 8.015277 6.767146 8.330953 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977625 6.181690 5.966467 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206933 6.988941 4.556935 5.337542 4.233905 43 H 6.830301 5.665763 6.565529 8.234421 9.341184 44 H 7.102126 8.264602 3.738329 4.569021 6.585344 45 H 7.989604 6.769739 7.381920 9.192476 11.158719 46 H 5.410881 4.803051 4.450064 5.924904 9.460810 47 H 9.690199 8.521551 8.767021 10.624912 13.251733 48 H 7.718294 7.075638 6.509050 7.981477 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392879 7.468907 0.000000 44 H 5.468207 4.156292 9.291949 0.000000 45 H 11.550362 9.158282 2.244301 10.207726 0.000000 46 H 8.378534 8.120846 4.776524 7.797332 4.282076 47 H 13.082081 11.137487 4.688807 11.499828 2.448288 48 H 10.402337 10.322837 6.323705 9.440835 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008855941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610694433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2790 2597. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000674 -0.000002954 -0.000002076 2 9 0.000000397 -0.000003333 -0.000000870 3 9 0.000000036 0.000000003 -0.000000558 4 8 -0.000000259 0.000001466 0.000000629 5 7 -0.000000704 -0.000001616 0.000002722 6 7 0.000000212 0.000000231 -0.000001501 7 7 -0.000000535 0.000000083 0.000004389 8 7 -0.000000559 -0.000001549 0.000005630 9 7 -0.000000480 0.000004800 0.000000416 10 6 -0.000000069 -0.000000298 0.000000084 11 6 0.000000472 -0.000000650 -0.000001850 12 6 -0.000000132 -0.000001776 0.000001382 13 6 -0.000000022 -0.000000237 -0.000000142 14 6 0.000000565 0.000001022 -0.000003069 15 6 0.000000341 -0.000001282 -0.000001678 16 6 0.000000402 -0.000001676 -0.000000611 17 6 -0.000000043 0.000001391 0.000000272 18 6 0.000000446 -0.000000510 -0.000001136 19 6 0.000000233 -0.000001712 -0.000000669 20 6 -0.000000046 0.000001522 -0.000000036 21 6 -0.000000700 -0.000003305 0.000003474 22 6 0.000000518 -0.000002746 -0.000001656 23 6 0.000000099 -0.000000068 -0.000000324 24 6 0.000000155 0.000000528 -0.000001049 25 6 -0.000001479 -0.000001289 0.000004580 26 6 0.000000263 -0.000000213 -0.000001023 27 6 -0.000000011 0.000002343 -0.000000555 28 6 0.000000082 0.000000894 -0.000000700 29 6 -0.000000193 0.000003463 -0.000000236 30 6 -0.000000215 0.000002709 -0.000000204 31 6 -0.000000085 0.000003946 -0.000000033 32 1 0.000000648 -0.000001796 -0.000002381 33 1 -0.000000254 -0.000001649 0.000001658 34 1 0.000000035 -0.000003154 0.000000770 35 1 0.000000416 0.000002200 -0.000002603 36 1 0.000000609 0.000001327 -0.000003193 37 1 0.000000917 0.000000712 -0.000004428 38 1 -0.000000481 0.000001403 0.000001871 39 1 -0.000000297 0.000002598 0.000000467 40 1 0.000000414 -0.000002917 -0.000001005 41 1 -0.000000253 0.000002761 0.000000227 42 1 -0.000000427 -0.000004198 0.000003058 43 1 0.000000590 -0.000003446 -0.000001721 44 1 -0.000001377 0.000000493 0.000006219 45 1 0.000000396 -0.000001633 -0.000001340 46 1 -0.000000100 0.000002880 -0.000000562 47 1 0.000000142 0.000000346 -0.000000722 48 1 -0.000000340 0.000004885 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 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 0.000000500 RMS 0.000000069 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.09D-11 DEPred=-1.38D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.28852265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13053 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00497 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00001 -0.00001 0.01446 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13391 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.759152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564382 2.599757 2 9 0 -3.557553 -0.955285 1.729933 3 9 0 -6.923242 -0.957197 -1.512701 4 8 0 -0.782800 0.323082 -1.210249 5 7 0 -2.190544 1.985941 0.815582 6 7 0 1.565207 -1.041312 0.233677 7 7 0 -1.982716 2.729259 -0.292273 8 7 0 -3.806371 3.454623 0.811054 9 7 0 8.667081 0.760924 -1.745555 10 6 0 -1.503989 -0.181543 -0.113308 11 6 0 -0.863009 -1.542948 0.272757 12 6 0 -1.380967 0.814014 1.059718 13 6 0 -2.968601 -0.394072 -0.487072 14 6 0 -0.774518 -2.470689 -0.935627 15 6 0 0.493455 -1.360924 0.887033 16 6 0 -3.929610 -0.773149 0.442982 17 6 0 -3.407205 -0.213284 -1.795956 18 6 0 2.658374 -0.932559 1.061926 19 6 0 -5.260545 -0.969092 0.133829 20 6 0 -4.733942 -0.399397 -2.159471 21 6 0 -3.286341 2.421608 1.449595 22 6 0 2.399053 -1.179733 2.382782 23 6 0 -5.637133 -0.774509 -1.182897 24 6 0 3.955784 -0.572923 0.480541 25 6 0 -2.976769 3.597025 -0.247100 26 6 0 5.120969 -0.528620 1.253760 27 6 0 4.037058 -0.265566 -0.881573 28 6 0 6.333043 -0.185234 0.687650 29 6 0 5.244432 0.078441 -1.459383 30 6 0 6.401132 0.120786 -0.675780 31 6 0 7.651156 0.474105 -1.265736 32 1 0 -1.516324 -1.984644 1.025813 33 1 0 -0.338646 1.115816 1.145251 34 1 0 -1.705259 0.377030 1.998945 35 1 0 -0.101531 -2.047668 -1.677042 36 1 0 -1.756197 -2.607081 -1.386112 37 1 0 -0.393828 -3.444354 -0.632685 38 1 0 -1.026848 1.259189 -1.300702 39 1 0 -2.679458 0.074628 -2.539647 40 1 0 -5.971755 -1.258814 0.891613 41 1 0 -5.066904 -0.258276 -3.176694 42 1 0 -3.653765 1.967963 2.354792 43 1 0 3.073768 -1.158470 3.221049 44 1 0 -3.098782 4.356358 -1.001147 45 1 0 5.086015 -0.768644 2.306812 46 1 0 3.137332 -0.299905 -1.477245 47 1 0 7.227836 -0.154672 1.292039 48 1 0 5.298314 0.314970 -2.512152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941227 3.369801 6.039983 2.975035 0.000000 6 N 2.557698 5.337495 8.666642 3.075651 4.858862 7 N 5.852276 4.488350 6.283964 2.841156 1.350206 8 N 7.008617 4.511489 5.880380 4.799395 2.183562 9 N 9.328481 12.824432 15.686438 9.475152 11.222660 10 C 3.786655 2.865892 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344870 2.384912 3.809208 12 C 3.543393 2.883944 6.361709 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140887 6.358497 2.807248 4.993337 15 C 1.743265 4.157606 7.805711 2.977129 4.290741 16 C 5.210182 1.351978 3.580559 3.719852 3.282645 17 C 6.197019 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520941 2.334078 2.340035 4.850408 4.315312 20 C 7.351554 4.101264 2.349997 4.127290 4.583629 21 C 5.785910 3.399345 5.780880 4.212635 1.338861 22 C 1.710311 5.996477 10.105914 5.029166 5.791546 23 C 7.462321 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626100 11.066792 5.110359 6.666137 25 C 6.972034 4.996948 6.157705 4.057075 2.083995 26 C 4.692374 8.702041 12.365274 6.453776 7.744239 27 C 4.963140 8.060632 11.000220 4.866782 6.836128 28 C 6.063412 9.975130 13.459813 7.382116 8.796699 29 C 6.277317 9.418878 12.211785 6.037338 8.005804 30 C 6.748412 10.301494 13.394082 7.206626 8.917391 31 C 8.171193 11.689839 14.646593 8.435491 10.172345 32 H 2.788438 2.392067 6.060896 3.296002 4.032904 33 H 3.236838 3.872037 7.397229 2.524694 2.072516 34 H 3.184708 2.297482 6.429554 3.339576 2.055346 35 H 4.386815 4.974422 6.910273 2.510474 5.181424 36 H 4.820693 3.960183 5.425541 3.092618 5.111944 37 H 3.909460 4.667610 7.042274 3.831247 5.900320 38 H 5.131448 4.526931 6.302759 0.971616 2.522105 39 H 6.390515 4.478960 4.486533 2.329451 3.892263 40 H 6.938971 2.573574 2.603272 5.817685 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408163 42 H 5.648180 2.990833 5.848380 4.863907 2.123795 43 H 2.442502 6.799935 11.062961 6.058425 6.586848 44 H 7.925259 5.990226 6.566738 4.655621 3.121582 45 H 4.421347 8.664808 12.603432 6.928534 7.922110 46 H 4.892420 7.452315 10.082085 3.978296 6.234453 47 H 6.760325 10.823924 14.448655 8.405949 9.670321 48 H 7.097914 9.901273 12.328168 6.218920 8.363549 6 7 8 9 10 6 N 0.000000 7 N 5.203997 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589600 10.927239 13.014579 0.000000 10 C 3.206176 2.955331 4.401944 10.344232 0.000000 11 C 2.479798 4.452500 5.824848 10.010196 1.553487 12 C 3.578340 2.420361 3.594056 10.432432 1.543457 13 C 4.636142 3.281023 4.147221 11.760394 1.526419 14 C 2.980722 5.377092 6.881305 10.012147 2.539395 15 C 1.295252 4.924610 6.456297 8.845389 2.526145 16 C 5.505336 4.074046 4.245552 12.877099 2.557946 17 C 5.434144 3.598443 4.517673 12.113629 2.540579 18 C 1.375804 6.064856 7.816855 6.845027 4.389814 19 C 6.826864 4.960194 4.705583 14.159936 3.846170 20 C 6.768936 4.565541 4.953572 13.457529 3.829731 21 C 6.083403 2.197314 1.321093 12.484036 3.520773 22 C 2.309352 6.452599 7.902839 7.752257 4.739260 23 C 7.345173 5.140463 5.021263 14.397384 4.310279 24 C 2.448507 6.838672 8.751081 5.378752 5.505902 25 C 6.509598 1.320303 1.352112 12.077586 4.057654 26 C 3.734550 7.966576 9.785684 4.820137 6.773434 27 C 2.820569 6.749365 8.844443 4.820504 5.594684 28 C 4.865308 8.866024 10.773649 3.501919 7.877857 29 C 4.202023 7.785927 9.923232 3.501742 6.886269 30 C 5.056061 8.788636 10.840584 2.586256 7.930871 31 C 6.448527 9.942075 12.019629 1.159566 9.250657 32 H 3.318612 4.916885 5.905596 10.905061 2.132820 33 H 3.018083 2.715260 4.196048 9.464979 2.150613 34 H 3.977915 3.295398 3.911181 11.034223 2.194112 35 H 2.727933 5.317469 7.084608 9.207683 2.809729 36 H 4.013362 5.452002 6.765723 10.959808 2.750795 37 H 3.219164 6.383882 7.831074 10.051015 3.485419 38 H 3.790168 2.022801 4.123735 9.716914 1.926986 39 H 5.191708 3.547282 4.890960 11.394979 2.708223 40 H 7.568750 5.763570 5.187664 15.010979 4.704392 41 H 7.498578 5.172762 5.592557 13.845912 4.699423 42 H 6.386903 3.221634 2.148621 13.041205 3.915793 43 H 3.348711 7.281888 8.626993 7.722459 5.747015 44 H 7.239642 2.096558 2.144267 12.325454 4.891234 45 H 4.094915 8.304068 9.957300 5.620079 7.044844 46 H 2.438958 6.065879 8.218747 5.636974 4.839028 47 H 5.828518 9.780663 11.619470 3.483779 8.844235 48 H 4.828578 7.985616 10.188052 3.483552 7.229959 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065131 1.390049 3.838856 4.483990 17 C 3.538433 3.649090 1.392205 3.573106 4.871413 18 C 3.659987 4.400772 5.861075 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432156 5.994424 5.376884 22 C 3.901946 4.473709 6.137184 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497122 24 C 4.919846 5.544362 6.993952 5.289877 3.574059 25 C 5.581895 3.464031 3.998313 6.491621 6.157107 26 C 6.148108 6.641949 8.275853 6.581931 4.716047 27 C 5.193731 5.855689 7.017934 5.293085 4.109123 28 C 7.334759 7.787354 9.377855 7.640403 5.960100 29 C 6.552103 7.126209 8.283874 6.557449 5.490831 30 C 7.512355 8.003348 9.385764 7.633689 6.287964 31 C 8.884057 9.332873 10.683599 8.931560 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427995 2.676876 3.756187 3.736642 39 H 3.718286 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039862 3.415770 5.640808 6.466018 41 H 5.587649 5.716916 3.413998 5.323695 6.974762 42 H 4.944662 2.859096 3.758304 6.230454 5.516814 43 H 4.933403 5.329794 7.130546 5.814566 3.485201 44 H 6.436094 4.443676 4.779937 7.212147 7.011184 45 H 6.334653 6.773618 8.533635 6.910587 4.843364 46 H 4.539867 5.300190 6.186414 4.506464 3.702115 47 H 8.272123 8.666245 10.353254 8.623462 6.853536 48 H 7.012095 7.590790 8.540817 6.864736 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410797 4.182209 6.836692 4.138305 4.804059 22 C 6.631750 7.218622 1.368577 7.985712 8.492385 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888024 7.715270 1.466499 9.231353 9.083563 25 C 4.525763 4.135539 7.347483 5.119587 4.766153 26 C 9.090112 9.062558 2.502867 10.451033 10.430059 27 C 8.091963 7.500392 2.474436 9.379307 8.864614 28 C 10.282390 10.051942 3.768524 11.633247 11.429354 29 C 9.407829 8.663095 3.750575 10.676619 10.014310 30 C 10.429524 9.877746 4.258802 11.740443 11.245524 31 C 11.772404 11.092384 5.685471 13.067273 12.447989 32 H 2.762492 3.830865 4.305379 3.980725 4.797094 33 H 4.117813 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234473 5.202710 35 H 4.557750 3.782405 4.045058 5.572971 4.940523 36 H 3.381215 2.936676 5.318398 4.156162 3.786676 37 H 4.560060 4.568748 4.300786 5.513565 5.517194 38 H 3.949285 2.842455 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391507 1.079593 42 H 3.353327 4.695460 7.065948 4.017550 5.210542 43 H 7.544098 8.250256 2.210294 8.889744 9.512440 44 H 5.393294 4.648491 8.085404 5.858481 5.160685 45 H 9.206268 9.448594 2.733140 10.574183 10.794239 46 H 7.338453 6.552865 2.660271 8.577162 7.901410 47 H 11.206784 11.074441 4.640910 12.568388 12.452187 48 H 9.750456 8.750888 4.615153 10.960818 10.063840 21 22 23 24 25 21 C 0.000000 22 C 6.794424 0.000000 23 C 4.761450 8.801054 0.000000 24 C 7.896497 2.531827 9.738157 0.000000 25 C 2.087154 7.657229 5.202265 8.122698 0.000000 26 C 8.912074 3.017858 11.033336 1.399102 9.211237 27 C 8.141708 3.764940 9.692253 1.398723 8.032181 28 C 9.995436 4.397588 12.129769 2.417553 10.092168 29 C 9.312716 4.943826 10.918444 2.418304 9.024313 30 C 10.181264 5.202190 12.082157 2.792497 10.010646 31 C 11.436548 6.605410 13.347079 4.219186 11.123985 32 H 4.767349 4.221306 4.829481 5.677520 5.908319 33 H 3.238305 3.781009 6.088313 4.662168 3.880042 34 H 2.642330 4.406383 5.187465 5.937623 4.126721 35 H 6.316115 4.846484 5.701578 4.826162 6.494174 36 H 5.972461 5.788608 4.296659 6.344203 6.424802 37 H 6.863821 4.692732 5.909573 5.329494 7.510079 38 H 3.744417 5.590455 5.040290 5.599650 3.221451 39 H 4.668048 7.182966 3.362981 7.318968 4.213247 40 H 4.590022 8.502956 2.156413 9.959691 5.817713 41 H 5.635134 9.354003 2.137026 9.740804 5.273949 42 H 1.077115 6.822417 4.895931 8.238577 3.143566 43 H 7.510392 1.076282 9.768416 2.937891 8.441077 44 H 3.128030 8.504438 5.727307 8.732704 1.077061 45 H 9.000493 2.719289 11.276702 2.156617 9.517879 46 H 7.565487 4.027277 8.792219 2.139469 7.354016 47 H 10.826355 5.055454 13.115522 3.397027 10.980808 48 H 9.686571 5.882195 11.069682 3.398080 9.185823 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702924 5.016275 6.812751 6.247482 7.052010 34 H 6.926246 6.456354 8.163941 7.768359 8.540104 35 H 6.178318 4.575650 7.103814 5.757346 6.927434 36 H 7.654041 6.268896 8.694921 7.498414 8.630634 37 H 6.517144 5.458881 7.590517 6.699515 7.673562 38 H 6.893271 5.305062 7.759375 6.383440 7.540648 39 H 8.694856 6.926509 9.576438 7.997189 9.270019 40 H 11.122628 10.213082 12.353227 11.537690 12.547842 41 H 11.112820 9.388810 12.037329 10.458786 11.743684 42 H 9.189187 8.637793 10.351423 9.863881 10.662898 43 H 2.908259 4.307750 4.241247 5.305485 5.281394 44 H 9.824048 8.502746 10.603651 9.387214 10.406455 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370280 3.318741 0.000000 34 H 9.910099 2.561286 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719874 4.512884 1.770736 37 H 8.970889 2.478178 4.894819 4.821649 1.768291 38 H 8.713514 4.021779 2.544968 3.482257 3.454438 39 H 10.416527 4.278550 4.487978 4.651809 3.448759 40 H 13.901110 4.516160 6.118424 4.701612 6.455990 41 H 12.881661 5.766110 6.551622 6.204153 5.486876 42 H 11.964158 4.685931 3.630311 2.540546 6.708155 43 H 6.614304 5.154664 4.596290 5.166274 5.904616 44 H 11.432544 6.842590 4.767230 5.174699 7.102949 45 H 4.570281 6.834508 5.858956 6.894110 6.664656 46 H 4.584587 5.546184 4.578665 5.999402 3.685760 47 H 2.667728 8.937561 7.673809 8.976781 8.131328 48 H 2.667347 8.015279 6.767072 8.330899 5.952965 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061800 4.609105 2.381027 0.000000 40 H 4.977628 6.181693 5.966463 4.938707 0.000000 41 H 4.436648 6.201671 4.705752 2.493301 4.286134 42 H 6.206944 6.988948 4.556939 5.337558 4.233918 43 H 6.830297 5.665752 6.565543 8.234425 9.341189 44 H 7.102127 8.264602 3.738328 4.569028 6.585337 45 H 7.989582 6.769694 7.381962 9.192489 11.158733 46 H 5.410914 4.803117 4.449981 5.924865 9.460785 47 H 9.690183 8.521522 8.767047 10.624918 13.251742 48 H 7.718321 7.075690 6.508981 7.981439 11.877578 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392882 7.468914 0.000000 44 H 5.468213 4.156292 9.291966 0.000000 45 H 11.550372 9.158334 2.244311 10.207798 0.000000 46 H 8.378505 8.120759 4.776519 7.797215 4.282076 47 H 13.082085 11.137516 4.688813 11.499875 2.448289 48 H 10.402306 10.322754 6.323703 9.440719 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900763 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012313134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614151695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003679 -0.000001939 2 9 0.000000399 -0.000003341 -0.000000784 3 9 0.000000211 0.000000021 -0.000000483 4 8 -0.000000194 0.000001265 0.000000632 5 7 -0.000000342 -0.000001805 0.000003298 6 7 0.000000370 -0.000000009 -0.000001284 7 7 -0.000001298 -0.000000637 0.000003360 8 7 -0.000001580 -0.000003119 0.000004331 9 7 -0.000000360 0.000004832 0.000000335 10 6 0.000000122 -0.000000278 -0.000000053 11 6 0.000000408 -0.000000568 -0.000001833 12 6 -0.000000233 -0.000001853 0.000001284 13 6 0.000000105 -0.000000192 -0.000000103 14 6 0.000000654 0.000001005 -0.000003128 15 6 0.000000619 -0.000000708 -0.000001770 16 6 0.000000027 -0.000001800 -0.000000454 17 6 -0.000000230 0.000001419 0.000000004 18 6 0.000000202 -0.000000854 -0.000001640 19 6 0.000000326 -0.000001691 -0.000000695 20 6 -0.000000179 0.000001485 0.000000084 21 6 -0.000000378 -0.000002370 0.000003946 22 6 0.000000501 -0.000002131 -0.000001640 23 6 0.000000068 -0.000000044 -0.000000494 24 6 0.000000248 0.000000455 -0.000000911 25 6 -0.000000444 0.000000573 0.000005995 26 6 0.000000154 -0.000000188 -0.000001043 27 6 -0.000000062 0.000002317 -0.000000607 28 6 0.000000073 0.000000896 -0.000000568 29 6 -0.000000240 0.000003434 -0.000000261 30 6 -0.000000088 0.000002766 -0.000000369 31 6 -0.000000335 0.000003867 0.000000138 32 1 0.000000624 -0.000001831 -0.000002379 33 1 -0.000000238 -0.000001608 0.000001637 34 1 0.000000059 -0.000003171 0.000000796 35 1 0.000000404 0.000002193 -0.000002559 36 1 0.000000591 0.000001343 -0.000003171 37 1 0.000000898 0.000000743 -0.000004415 38 1 -0.000000538 0.000001461 0.000001947 39 1 -0.000000251 0.000002612 0.000000471 40 1 0.000000414 -0.000002918 -0.000001022 41 1 -0.000000221 0.000002766 0.000000257 42 1 -0.000000322 -0.000004170 0.000003078 43 1 0.000000608 -0.000003359 -0.000001630 44 1 -0.000001384 0.000000366 0.000006191 45 1 0.000000408 -0.000001581 -0.000001372 46 1 -0.000000027 0.000002852 -0.000000525 47 1 0.000000149 0.000000378 -0.000000715 48 1 -0.000000335 0.000004854 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 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 0.000000730 RMS 0.000000096 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.46D-11 DEPred=-2.76D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.58849082D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Quartic linear search produced a step of -0.77425. Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.259925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564394 2.599741 2 9 0 -3.557546 -0.955302 1.729930 3 9 0 -6.923249 -0.957190 -1.512690 4 8 0 -0.782807 0.323097 -1.210251 5 7 0 -2.190545 1.985939 0.815597 6 7 0 1.565209 -1.041310 0.233665 7 7 0 -1.982719 2.729268 -0.292250 8 7 0 -3.806384 3.454608 0.811074 9 7 0 8.667098 0.760902 -1.745543 10 6 0 -1.503992 -0.181538 -0.113312 11 6 0 -0.863008 -1.542945 0.272739 12 6 0 -1.380966 0.814011 1.059722 13 6 0 -2.968604 -0.394066 -0.487072 14 6 0 -0.774515 -2.470674 -0.935654 15 6 0 0.493456 -1.360925 0.887018 16 6 0 -3.929608 -0.773155 0.442982 17 6 0 -3.407215 -0.213265 -1.795952 18 6 0 2.658374 -0.932559 1.061916 19 6 0 -5.260544 -0.969098 0.133833 20 6 0 -4.733953 -0.399378 -2.159463 21 6 0 -3.286348 2.421593 1.449610 22 6 0 2.399050 -1.179739 2.382770 23 6 0 -5.637138 -0.774502 -1.182889 24 6 0 3.955787 -0.572925 0.480536 25 6 0 -2.976776 3.597028 -0.247072 26 6 0 5.120954 -0.528539 1.253778 27 6 0 4.037083 -0.265651 -0.881595 28 6 0 6.333032 -0.185159 0.687673 29 6 0 5.244461 0.078350 -1.459401 30 6 0 6.401143 0.120774 -0.675776 31 6 0 7.651171 0.474087 -1.265728 32 1 0 -1.516321 -1.984651 1.025791 33 1 0 -0.338646 1.115813 1.145253 34 1 0 -1.705254 0.377019 1.998947 35 1 0 -0.101527 -2.047645 -1.677064 36 1 0 -1.756194 -2.607060 -1.386142 37 1 0 -0.393827 -3.444343 -0.632721 38 1 0 -1.026854 1.259205 -1.300694 39 1 0 -2.679472 0.074657 -2.539643 40 1 0 -5.971751 -1.258830 0.891617 41 1 0 -5.066920 -0.258246 -3.176683 42 1 0 -3.653773 1.967938 2.354801 43 1 0 3.073764 -1.158486 3.221038 44 1 0 -3.098791 4.356366 -1.001114 45 1 0 5.085984 -0.768490 2.306846 46 1 0 3.137371 -0.300051 -1.477285 47 1 0 7.227810 -0.154533 1.292080 48 1 0 5.298359 0.314812 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724076 4.673601 0.000000 4 O 4.518647 4.240064 6.279779 0.000000 5 N 4.941222 3.369807 6.039985 2.975035 0.000000 6 N 2.557699 5.337492 8.666645 3.075659 4.858865 7 N 5.852273 4.488358 6.283971 2.841157 1.350206 8 N 7.008613 4.511488 5.880364 4.799389 2.183562 9 N 9.328481 12.824437 15.686458 9.475174 11.222681 10 C 3.786653 2.865892 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344870 2.384911 3.809208 12 C 3.543389 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822543 14 C 3.954058 4.140888 6.358500 2.807245 4.993338 15 C 1.743265 4.157601 7.805710 2.977131 4.290741 16 C 5.210173 1.351978 3.580559 3.719853 3.282648 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251754 9.921527 4.310585 5.664832 19 C 6.520932 2.334078 2.340035 4.850408 4.315315 20 C 7.351550 4.101264 2.349997 4.127291 4.583628 21 C 5.785905 3.399346 5.780868 4.212631 1.338862 22 C 1.710311 5.996467 10.105909 5.029168 5.791540 23 C 7.462314 3.583561 1.340232 4.976947 4.846957 24 C 3.971400 7.626098 11.066798 5.110371 6.666142 25 C 6.972030 4.996954 6.157706 4.057073 2.083995 26 C 4.692372 8.702023 12.365270 6.453768 7.744199 27 C 4.963143 8.060649 11.000244 4.866824 6.836188 28 C 6.063410 9.975116 13.459814 7.382114 8.796670 29 C 6.277319 9.418896 12.211812 6.037379 8.005862 30 C 6.748412 10.301497 13.394097 7.206645 8.917406 31 C 8.171194 11.689844 14.646612 8.435512 10.172363 32 H 2.788437 2.392064 6.060893 3.296001 4.032907 33 H 3.236836 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386815 4.974424 6.910283 2.510473 5.181425 36 H 4.820694 3.960187 5.425545 3.092610 5.111942 37 H 3.909464 4.667607 7.042273 3.831246 5.900320 38 H 5.131446 4.526934 6.302763 0.971616 2.522104 39 H 6.390515 4.478960 4.486533 2.329451 3.892260 40 H 6.938961 2.573574 2.603272 5.817686 4.983154 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648175 2.990829 5.848362 4.863902 2.123796 43 H 2.442501 6.799923 11.062955 6.058428 6.586843 44 H 7.925255 5.990232 6.566740 4.655618 3.121582 45 H 4.421344 8.664776 12.603417 6.928509 7.922031 46 H 4.892425 7.452349 10.082121 3.978369 6.234561 47 H 6.760322 10.823902 14.448649 8.405937 9.670267 48 H 7.097917 9.901302 12.328207 6.218978 8.363640 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589602 10.927265 13.014611 0.000000 10 C 3.206180 2.955332 4.401938 10.344246 0.000000 11 C 2.479799 4.452501 5.824843 10.010200 1.553488 12 C 3.578342 2.420360 3.594055 10.432446 1.543457 13 C 4.636146 3.281028 4.147210 11.760411 1.526419 14 C 2.980721 5.377092 6.881297 10.012146 2.539395 15 C 1.295252 4.924611 6.456295 8.845391 2.526145 16 C 5.505337 4.074054 4.245545 12.877111 2.557947 17 C 5.434152 3.598445 4.517656 12.113653 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389816 19 C 6.826865 4.960202 4.705573 14.159950 3.846170 20 C 6.768943 4.565545 4.953552 13.457554 3.829731 21 C 6.083406 2.197314 1.321092 12.484061 3.520768 22 C 2.309352 6.452594 7.902836 7.752256 4.739258 23 C 7.345177 5.140470 5.021247 14.397403 4.310279 24 C 2.448508 6.838678 8.751090 5.378752 5.505908 25 C 6.509602 1.320303 1.352112 12.077617 4.057653 26 C 3.734553 7.966535 9.785643 4.820137 6.773422 27 C 2.820569 6.749435 8.844514 4.820504 5.594715 28 C 4.865311 8.865993 10.773620 3.501919 7.877850 29 C 4.202024 7.785996 9.923305 3.501742 6.886299 30 C 5.056063 8.788655 10.840608 2.586256 7.930883 31 C 6.448530 9.942098 12.019658 1.159566 9.250670 32 H 3.318612 4.916888 5.905593 10.905062 2.132820 33 H 3.018085 2.715258 4.196051 9.464993 2.150613 34 H 3.977915 3.295398 3.911182 11.034232 2.194112 35 H 2.727930 5.317471 7.084602 9.207682 2.809730 36 H 4.013361 5.452000 6.765711 10.959806 2.750792 37 H 3.219163 6.383883 7.831067 10.051011 3.485419 38 H 3.790173 2.022801 4.123730 9.716939 1.926986 39 H 5.191718 3.547281 4.890941 11.395007 2.708223 40 H 7.568750 5.763579 5.187658 15.010990 4.704393 41 H 7.498586 5.172764 5.592534 13.845941 4.699424 42 H 6.386905 3.221634 2.148621 13.041227 3.915787 43 H 3.348711 7.281884 8.626992 7.722458 5.747014 44 H 7.239647 2.096558 2.144267 12.325489 4.891232 45 H 4.094920 8.303985 9.957213 5.620078 7.044817 46 H 2.438957 6.066004 8.218868 5.636973 4.839082 47 H 5.828522 9.780606 11.619411 3.483780 8.844219 48 H 4.828578 7.985725 10.188165 3.483552 7.230002 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838857 4.483987 17 C 3.538435 3.649089 1.392205 3.573110 4.871415 18 C 3.659987 4.400771 5.861077 4.259203 2.213811 19 C 4.436994 4.368967 2.443190 4.850051 5.816299 20 C 4.712491 4.803955 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432147 5.994419 5.376883 22 C 3.901945 4.473703 6.137181 4.769693 2.429279 23 C 5.049918 5.066328 2.783876 5.155893 6.497122 24 C 4.919848 5.544365 6.993958 5.289877 3.574060 25 C 5.581894 3.464030 3.998312 6.491618 6.157107 26 C 6.148110 6.641917 8.275844 6.581949 4.716049 27 C 5.193733 5.855735 7.017962 5.293063 4.109124 28 C 7.334763 7.787331 9.377852 7.640418 5.960101 29 C 6.552106 7.126252 8.283903 6.557431 5.490832 30 C 7.512359 8.003359 9.385778 7.633689 6.287966 31 C 8.884061 9.332886 10.683614 8.931559 7.696392 32 H 1.090417 2.802138 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169298 2.625512 34 H 2.715774 1.085481 2.893253 4.193747 3.015155 35 H 2.153209 4.161254 3.517178 1.086993 2.720313 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756184 3.736643 39 H 3.718288 3.897202 2.125170 3.560948 4.885731 40 H 5.153928 5.039864 3.415770 5.640810 6.466014 41 H 5.587650 5.716914 3.413998 5.323700 6.974765 42 H 4.944658 2.859096 3.758292 6.230449 5.516813 43 H 4.933402 5.329789 7.130542 5.814567 3.485201 44 H 6.436093 4.443675 4.779937 7.212144 7.011184 45 H 6.334657 6.773557 8.533614 6.910621 4.843367 46 H 4.539869 5.300275 6.186461 4.506420 3.702117 47 H 8.272127 8.666204 10.353242 8.623486 6.853538 48 H 7.012097 7.590856 8.540859 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743602 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410791 4.182195 6.836693 4.138298 4.804045 22 C 6.631743 7.218623 1.368577 7.985705 8.492384 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888026 7.715280 1.466499 9.231355 9.083573 25 C 4.525767 4.135534 7.347485 5.119590 4.766148 26 C 9.090100 9.062556 2.502867 10.451023 10.430057 27 C 8.091986 7.500424 2.474437 9.379329 8.864643 28 C 10.282383 10.051945 3.768524 11.633242 11.429358 29 C 9.407852 8.663129 3.750576 10.676642 10.014343 30 C 10.429532 9.877766 4.258803 11.740453 11.245543 31 C 11.772415 11.092406 5.685472 13.067285 12.448012 32 H 2.762489 3.830864 4.305379 3.980721 4.797092 33 H 4.117814 4.453454 3.631102 5.440121 5.704006 34 H 2.948165 4.200757 4.651266 4.234474 5.202709 35 H 4.557755 3.782415 4.045056 5.572977 4.940534 36 H 3.381218 2.936676 5.318398 4.156166 3.786679 37 H 4.560058 4.568750 4.300789 5.513563 5.517196 38 H 3.949288 2.842458 4.895575 4.994731 4.151020 39 H 3.343303 1.079622 6.517539 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837454 3.391507 1.079593 42 H 3.353316 4.695444 7.065949 4.017536 5.210524 43 H 7.544091 8.250256 2.210294 8.889736 9.512439 44 H 5.393297 4.648486 8.085405 5.858486 5.160681 45 H 9.206243 9.448579 2.733141 10.574161 10.794227 46 H 7.338491 6.552915 2.660272 8.577197 7.901454 47 H 11.206768 11.074437 4.640910 12.568375 12.452184 48 H 9.750491 8.750936 4.615154 10.960852 10.063884 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761438 8.801050 0.000000 24 C 7.896503 2.531827 9.738164 0.000000 25 C 2.087154 7.657225 5.202265 8.122706 0.000000 26 C 8.912035 3.017854 11.033331 1.399103 9.211194 27 C 8.141771 3.764942 9.692278 1.398724 8.032255 28 C 9.995408 4.397585 12.129769 2.417553 10.092136 29 C 9.312778 4.943827 10.918472 2.418304 9.024388 30 C 10.181282 5.202190 12.082172 2.792497 10.010669 31 C 11.436571 6.605410 13.347097 4.219186 11.124013 32 H 4.767347 4.221305 4.829478 5.677521 5.908320 33 H 3.238308 3.781004 6.088314 4.662171 3.880042 34 H 2.642331 4.406374 5.187465 5.937622 4.126722 35 H 6.316112 4.846483 5.701587 4.826161 6.494172 36 H 5.972454 5.788610 4.296662 6.344203 6.424796 37 H 6.863816 4.692737 5.909572 5.329496 7.510077 38 H 3.744413 5.590454 5.040294 5.599659 3.221449 39 H 4.668034 7.182970 3.362981 7.318982 4.213237 40 H 4.590017 8.502947 2.156412 9.959691 5.817718 41 H 5.635118 9.354003 2.137026 9.740816 5.273942 42 H 1.077115 6.822413 4.895914 8.238583 3.143566 43 H 7.510389 1.076282 9.768410 2.937890 8.441074 44 H 3.128030 8.504434 5.727308 8.732712 1.077061 45 H 9.000412 2.719283 11.276686 2.156618 9.517791 46 H 7.565595 4.027282 8.792257 2.139469 7.354145 47 H 10.826300 5.055450 13.115515 3.397027 10.980746 48 H 9.686668 5.882198 11.069722 3.398080 9.185942 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702886 5.016329 6.812723 6.247531 7.052021 34 H 6.926214 6.456391 8.163916 7.768392 8.540110 35 H 6.178335 4.575627 7.103828 5.757327 6.927433 36 H 7.654057 6.268877 8.694934 7.498397 8.630634 37 H 6.517177 5.458844 7.590543 6.699482 7.673560 38 H 6.893250 5.305118 7.759362 6.383494 7.540668 39 H 8.694857 6.926546 9.576445 7.997228 9.270043 40 H 11.122616 10.213101 12.353219 11.537709 12.547849 41 H 11.112822 9.388841 12.037337 10.458821 11.743707 42 H 9.189150 8.637849 10.351396 9.863937 10.662914 43 H 2.908253 4.307753 4.241242 5.305488 5.281394 44 H 9.824004 8.502825 10.603619 9.387295 10.406480 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370293 3.318745 0.000000 34 H 9.910106 2.561291 1.772633 0.000000 35 H 8.162882 3.051399 4.246077 4.686576 0.000000 36 H 9.899822 2.502469 4.719872 4.512887 1.770736 37 H 8.970885 2.478176 4.894820 4.821651 1.768291 38 H 8.713537 4.021779 2.544965 3.482256 3.454438 39 H 10.416553 4.278550 4.487977 4.651808 3.448770 40 H 13.901119 4.516156 6.118425 4.701614 6.455996 41 H 12.881688 5.766108 6.551622 6.204152 5.486888 42 H 11.964178 4.685928 3.630315 2.540547 6.708151 43 H 6.614304 5.154662 4.596288 5.166265 5.904615 44 H 11.432576 6.842591 4.767229 5.174700 7.102948 45 H 4.570281 6.834514 5.858882 6.894049 6.664686 46 H 4.584586 5.546181 4.578763 5.999469 3.685710 47 H 2.667728 8.937565 7.673760 8.976739 8.131350 48 H 2.667348 8.015277 6.767147 8.330953 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935383 4.792730 0.000000 39 H 3.061799 4.609109 2.381028 0.000000 40 H 4.977632 6.181690 5.966467 4.938707 0.000000 41 H 4.436650 6.201673 4.705755 2.493301 4.286134 42 H 6.206937 6.988942 4.556934 5.337542 4.233906 43 H 6.830298 5.665756 6.565543 8.234429 9.341178 44 H 7.102120 8.264599 3.738326 4.569019 6.585344 45 H 7.989612 6.769754 7.381915 9.192478 11.158709 46 H 5.410876 4.803043 4.450082 5.924920 9.460817 47 H 9.690206 8.521564 8.767018 10.624917 13.251726 48 H 7.718292 7.075635 6.509063 7.981493 11.877608 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392882 7.468911 0.000000 44 H 5.468206 4.156292 9.291964 0.000000 45 H 11.550363 9.158257 2.244298 10.207707 0.000000 46 H 8.378549 8.120855 4.776526 7.797351 4.282076 47 H 13.082086 11.137464 4.688806 11.499810 2.448288 48 H 10.402354 10.322840 6.323707 9.440849 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008096056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609934592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-125006.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2799 2623. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000647 -0.000003286 -0.000001971 2 9 0.000000411 -0.000003360 -0.000000755 3 9 0.000000140 0.000000020 -0.000000527 4 8 -0.000000207 0.000001360 0.000000630 5 7 -0.000000566 -0.000001829 0.000003066 6 7 0.000000285 0.000000099 -0.000001405 7 7 -0.000001034 -0.000000345 0.000003661 8 7 -0.000001054 -0.000002494 0.000004840 9 7 -0.000000352 0.000004834 0.000000348 10 6 0.000000036 -0.000000288 0.000000012 11 6 0.000000443 -0.000000609 -0.000001862 12 6 -0.000000073 -0.000001877 0.000001353 13 6 0.000000079 -0.000000193 -0.000000103 14 6 0.000000615 0.000001015 -0.000003100 15 6 0.000000507 -0.000001057 -0.000001757 16 6 0.000000211 -0.000001700 -0.000000588 17 6 -0.000000179 0.000001396 0.000000087 18 6 0.000000336 -0.000000721 -0.000001355 19 6 0.000000193 -0.000001706 -0.000000745 20 6 -0.000000089 0.000001506 0.000000042 21 6 -0.000000544 -0.000002646 0.000003770 22 6 0.000000478 -0.000002396 -0.000001655 23 6 0.000000105 -0.000000065 -0.000000363 24 6 0.000000160 0.000000515 -0.000000982 25 6 -0.000000909 -0.000000137 0.000005487 26 6 0.000000292 -0.000000257 -0.000001039 27 6 -0.000000038 0.000002420 -0.000000606 28 6 0.000000097 0.000000951 -0.000000813 29 6 -0.000000047 0.000003449 -0.000000161 30 6 -0.000000035 0.000002767 -0.000000319 31 6 -0.000000531 0.000003813 0.000000200 32 1 0.000000628 -0.000001798 -0.000002358 33 1 -0.000000228 -0.000001621 0.000001664 34 1 0.000000025 -0.000003176 0.000000786 35 1 0.000000400 0.000002194 -0.000002572 36 1 0.000000594 0.000001329 -0.000003181 37 1 0.000000914 0.000000725 -0.000004423 38 1 -0.000000527 0.000001460 0.000001900 39 1 -0.000000260 0.000002611 0.000000471 40 1 0.000000432 -0.000002915 -0.000001007 41 1 -0.000000239 0.000002763 0.000000251 42 1 -0.000000380 -0.000004210 0.000003056 43 1 0.000000593 -0.000003391 -0.000001680 44 1 -0.000001377 0.000000408 0.000006211 45 1 0.000000387 -0.000001627 -0.000001337 46 1 -0.000000087 0.000002858 -0.000000545 47 1 0.000000110 0.000000347 -0.000000719 48 1 -0.000000360 0.000004867 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 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 0.000000231 RMS 0.000000038 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.27D-12 DEPred=-3.26D-11 R= 6.97D-02 Trust test= 6.97D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.04337902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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0.00001 0.00001 0.00738 D103 0.00229 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 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 0.000029 0.000004 NO Predicted change in Energy=-1.268956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599753 2 9 0 -3.557552 -0.955294 1.729930 3 9 0 -6.923242 -0.957194 -1.512703 4 8 0 -0.782801 0.323088 -1.210247 5 7 0 -2.190547 1.985939 0.815590 6 7 0 1.565208 -1.041314 0.233673 7 7 0 -1.982721 2.729262 -0.292262 8 7 0 -3.806380 3.454614 0.811065 9 7 0 8.667088 0.760909 -1.745554 10 6 0 -1.503990 -0.181542 -0.113309 11 6 0 -0.863008 -1.542947 0.272751 12 6 0 -1.380968 0.814012 1.059721 13 6 0 -2.968601 -0.394070 -0.487073 14 6 0 -0.774516 -2.470684 -0.935636 15 6 0 0.493456 -1.360924 0.887028 16 6 0 -3.929610 -0.773152 0.442980 17 6 0 -3.407207 -0.213276 -1.795956 18 6 0 2.658374 -0.932556 1.061922 19 6 0 -5.260545 -0.969096 0.133826 20 6 0 -4.733944 -0.399389 -2.159471 21 6 0 -3.286345 2.421601 1.449605 22 6 0 2.399051 -1.179724 2.382779 23 6 0 -5.637133 -0.774506 -1.182899 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976773 3.597029 -0.247082 26 6 0 5.120964 -0.528590 1.253765 27 6 0 4.037067 -0.265599 -0.881582 28 6 0 6.333040 -0.185208 0.687657 29 6 0 5.244443 0.078404 -1.459391 30 6 0 6.401136 0.120778 -0.675781 31 6 0 7.651162 0.474093 -1.265736 32 1 0 -1.516322 -1.984647 1.025806 33 1 0 -0.338648 1.115815 1.145254 34 1 0 -1.705259 0.377023 1.998947 35 1 0 -0.101529 -2.047659 -1.677050 36 1 0 -1.756196 -2.607075 -1.386121 37 1 0 -0.393826 -3.444350 -0.632697 38 1 0 -1.026849 1.259195 -1.300697 39 1 0 -2.679460 0.074641 -2.539645 40 1 0 -5.971754 -1.258822 0.891609 41 1 0 -5.066906 -0.258263 -3.176693 42 1 0 -3.653769 1.967950 2.354799 43 1 0 3.073764 -1.158458 3.221047 44 1 0 -3.098787 4.356364 -1.001127 45 1 0 5.086004 -0.768586 2.306824 46 1 0 3.137346 -0.299960 -1.477261 47 1 0 7.227827 -0.154622 1.292052 48 1 0 5.298331 0.314907 -2.512166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518643 4.240064 6.279778 0.000000 5 N 4.941219 3.369803 6.039982 2.975036 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858866 7 N 5.852270 4.488352 6.283962 2.841158 1.350206 8 N 7.008609 4.511487 5.880372 4.799394 2.183562 9 N 9.328481 12.824436 15.686443 9.475159 11.222673 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543386 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282645 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310578 5.664832 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785902 3.399346 5.780877 4.212636 1.338861 22 C 1.710311 5.996474 10.105912 5.029161 5.791538 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066793 5.110361 6.666141 25 C 6.972026 4.996951 6.157708 4.057078 2.083995 26 C 4.692374 8.702038 12.365272 6.453771 7.744226 27 C 4.963141 8.060640 11.000227 4.866796 6.836153 28 C 6.063411 9.975128 13.459813 7.382113 8.796691 29 C 6.277318 9.418887 12.211793 6.037352 8.005830 30 C 6.748412 10.301498 13.394086 7.206632 8.917400 31 C 8.171193 11.689843 14.646598 8.435497 10.172356 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236831 3.872039 7.397229 2.524693 2.072516 34 H 3.184699 2.297484 6.429555 3.339575 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181425 36 H 4.820695 3.960182 5.425542 3.092617 5.111944 37 H 3.909465 4.667609 7.042275 3.831247 5.900320 38 H 5.131442 4.526932 6.302760 0.971616 2.522106 39 H 6.390513 4.478960 4.486533 2.329451 3.892262 40 H 6.938969 2.573574 2.603272 5.817686 4.983149 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648172 2.990832 5.848375 4.863906 2.123795 43 H 2.442502 6.799931 11.062958 6.058419 6.586837 44 H 7.925252 5.990229 6.566739 4.655624 3.121583 45 H 4.421346 8.664799 12.603426 6.928522 7.922082 46 H 4.892422 7.452329 10.082096 3.978322 6.234496 47 H 6.760323 10.823919 14.448652 8.405943 9.670304 48 H 7.097915 9.901286 12.328180 6.218941 8.363588 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589600 10.927255 13.014597 0.000000 10 C 3.206179 2.955331 4.401942 10.344238 0.000000 11 C 2.479798 4.452501 5.824846 10.010197 1.553488 12 C 3.578344 2.420361 3.594055 10.432440 1.543457 13 C 4.636144 3.281023 4.147217 11.760400 1.526419 14 C 2.980720 5.377093 6.881302 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505338 4.074047 4.245548 12.877104 2.557947 17 C 5.434147 3.598442 4.517667 12.113635 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826866 4.960194 4.705577 14.159941 3.846170 20 C 6.768938 4.565539 4.953564 13.457535 3.829731 21 C 6.083407 2.197314 1.321092 12.484050 3.520773 22 C 2.309352 6.452592 7.902831 7.752256 4.739256 23 C 7.345174 5.140462 5.021255 14.397389 4.310279 24 C 2.448507 6.838677 8.751086 5.378752 5.505904 25 C 6.509604 1.320303 1.352112 12.077602 4.057657 26 C 3.734551 7.966564 9.785672 4.820137 6.773429 27 C 2.820569 6.749395 8.844473 4.820504 5.594696 28 C 4.865309 8.866017 10.773642 3.501918 7.877854 29 C 4.202024 7.785958 9.923264 3.501742 6.886280 30 C 5.056062 8.788648 10.840598 2.586256 7.930876 31 C 6.448528 9.942089 12.019645 1.159566 9.250662 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018088 2.715261 4.196049 9.464988 2.150613 34 H 3.977917 3.295398 3.911181 11.034230 2.194112 35 H 2.727931 5.317471 7.084606 9.207681 2.809729 36 H 4.013361 5.452002 6.765719 10.959806 2.750795 37 H 3.219160 6.383883 7.831071 10.051010 3.485419 38 H 3.790171 2.022802 4.123735 9.716923 1.926986 39 H 5.191711 3.547279 4.890954 11.394985 2.708223 40 H 7.568751 5.763570 5.187659 15.010983 4.704393 41 H 7.498580 5.172759 5.592548 13.845918 4.699423 42 H 6.386907 3.221634 2.148621 13.041218 3.915792 43 H 3.348711 7.281878 8.626983 7.722458 5.747010 44 H 7.239648 2.096558 2.144267 12.325473 4.891236 45 H 4.094916 8.304039 9.957269 5.620078 7.044834 46 H 2.438958 6.065929 8.218795 5.636973 4.839048 47 H 5.828519 9.780646 11.619452 3.483779 8.844229 48 H 4.828578 7.985662 10.188100 3.483552 7.229975 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392205 3.573108 4.871413 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432155 5.994423 5.376884 22 C 3.901946 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993953 5.289876 3.574059 25 C 5.581897 3.464031 3.998316 6.491624 6.157109 26 C 6.148108 6.641939 8.275849 6.581937 4.716048 27 C 5.193731 5.855708 7.017943 5.293076 4.109124 28 C 7.334760 7.787348 9.377853 7.640407 5.960100 29 C 6.552104 7.126228 8.283884 6.557441 5.490831 30 C 7.512356 8.003354 9.385769 7.633687 6.287964 31 C 8.884058 9.332881 10.683604 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015156 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329785 7.130542 5.814569 3.485201 44 H 6.436097 4.443676 4.779940 7.212150 7.011185 45 H 6.334654 6.773596 8.533627 6.910599 4.843365 46 H 4.539867 5.300224 6.186431 4.506447 3.702116 47 H 8.272124 8.666232 10.353249 8.623469 6.853536 48 H 7.012096 7.590818 8.540832 6.864723 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182206 6.836692 4.138304 4.804056 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715272 1.466499 9.231354 9.083565 25 C 4.525767 4.135542 7.347483 5.119590 4.766155 26 C 9.090108 9.062556 2.502867 10.451030 10.430057 27 C 8.091972 7.500402 2.474437 9.379315 8.864622 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407838 8.663106 3.750576 10.676627 10.014320 30 C 10.429528 9.877751 4.258802 11.740447 11.245529 31 C 11.772408 11.092390 5.685471 13.067277 12.447994 32 H 2.762492 3.830867 4.305379 3.980726 4.797095 33 H 4.117814 4.453454 3.631103 5.440120 5.704006 34 H 2.948165 4.200758 4.651269 4.234474 5.202710 35 H 4.557751 3.782407 4.045057 5.572971 4.940525 36 H 3.381214 2.936678 5.318398 4.156162 3.786678 37 H 4.560060 4.568750 4.300786 5.513565 5.517196 38 H 3.949286 2.842455 4.895571 4.994728 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353324 4.695456 7.065948 4.017547 5.210538 43 H 7.544095 8.250253 2.210294 8.889741 9.512437 44 H 5.393296 4.648493 8.085404 5.858484 5.160686 45 H 9.206260 9.448587 2.733140 10.574176 10.794233 46 H 7.338467 6.552881 2.660271 8.577174 7.901424 47 H 11.206779 11.074438 4.640910 12.568384 12.452184 48 H 9.750469 8.750904 4.615154 10.960830 10.063853 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761447 8.801052 0.000000 24 C 7.896500 2.531827 9.738159 0.000000 25 C 2.087154 7.657220 5.202268 8.122702 0.000000 26 C 8.912061 3.017857 11.033334 1.399103 9.211222 27 C 8.141735 3.764940 9.692261 1.398724 8.032212 28 C 9.995428 4.397587 12.129768 2.417553 10.092158 29 C 9.312743 4.943826 10.918453 2.418304 9.024345 30 C 10.181274 5.202190 12.082162 2.792497 10.010658 31 C 11.436561 6.605410 13.347084 4.219185 11.124000 32 H 4.767348 4.221306 4.829482 5.677520 5.908322 33 H 3.238306 3.781000 6.088313 4.662171 3.880042 34 H 2.642330 4.406375 5.187466 5.937624 4.126722 35 H 6.316115 4.846486 5.701580 4.826161 6.494177 36 H 5.972460 5.788611 4.296660 6.344203 6.424805 37 H 6.863820 4.692737 5.909574 5.329493 7.510082 38 H 3.744418 5.590448 5.040291 5.599652 3.221455 39 H 4.668045 7.182964 3.362981 7.318970 4.213248 40 H 4.590021 8.502954 2.156413 9.959692 5.817716 41 H 5.635130 9.354001 2.137026 9.740806 5.273950 42 H 1.077114 6.822409 4.895927 8.238581 3.143566 43 H 7.510381 1.076282 9.768413 2.937890 8.441065 44 H 3.128030 8.504429 5.727309 8.732708 1.077061 45 H 9.000464 2.719287 11.276696 2.156617 9.517846 46 H 7.565530 4.027278 8.792231 2.139469 7.354068 47 H 10.826337 5.055452 13.115519 3.397027 10.980787 48 H 9.686612 5.882196 11.069695 3.398080 9.185873 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367458 33 H 5.702912 5.016299 6.812743 6.247504 7.052018 34 H 6.926236 6.456370 8.163934 7.768374 8.540109 35 H 6.178324 4.575641 7.103819 5.757338 6.927433 36 H 7.654046 6.268888 8.694925 7.498407 8.630633 37 H 6.517154 5.458865 7.590524 6.699500 7.673559 38 H 6.893262 5.305083 7.759369 6.383460 7.540655 39 H 8.694853 6.926520 9.576437 7.997200 9.270024 40 H 11.122625 10.213089 12.353226 11.537697 12.547845 41 H 11.112818 9.388818 12.037329 10.458795 11.743689 42 H 9.189175 8.637816 10.351416 9.863905 10.662907 43 H 2.908257 4.307751 4.241245 5.305486 5.281393 44 H 9.824033 8.502779 10.603642 9.387249 10.406468 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370289 3.318742 0.000000 34 H 9.910105 2.561286 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970884 2.478177 4.894820 4.821649 1.768291 38 H 8.713523 4.021779 2.544967 3.482257 3.454438 39 H 10.416533 4.278551 4.487977 4.651809 3.448762 40 H 13.901114 4.516160 6.118425 4.701614 6.455990 41 H 12.881667 5.766112 6.551621 6.204153 5.486878 42 H 11.964170 4.685929 3.630312 2.540546 6.708154 43 H 6.614303 5.154664 4.596280 5.166265 5.904618 44 H 11.432561 6.842592 4.767230 5.174700 7.102953 45 H 4.570281 6.834510 5.858930 6.894088 6.664667 46 H 4.584586 5.546183 4.578705 5.999429 3.685741 47 H 2.667728 8.937562 7.673793 8.976768 8.131336 48 H 2.667347 8.015278 6.767105 8.330922 5.952951 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061802 4.609108 2.381026 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556939 5.337554 4.233915 43 H 6.830300 5.665759 6.565534 8.234422 9.341186 44 H 7.102130 8.264605 3.738332 4.569029 6.585340 45 H 7.989592 6.769714 7.381942 9.192482 11.158727 46 H 5.410900 4.803087 4.450019 5.924882 9.460796 47 H 9.690191 8.521535 8.767035 10.624914 13.251738 48 H 7.718309 7.075667 6.509012 7.981456 11.877589 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392879 7.468904 0.000000 44 H 5.468213 4.156292 9.291954 0.000000 45 H 11.550367 9.158306 2.244307 10.207764 0.000000 46 H 8.378518 8.120797 4.776521 7.797270 4.282076 47 H 13.082082 11.137499 4.688811 11.499853 2.448289 48 H 10.402320 10.322790 6.323704 9.440774 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011108963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612947500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1531 431. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003280 -0.000002000 2 9 0.000000398 -0.000003315 -0.000000910 3 9 0.000000123 0.000000008 -0.000000514 4 8 -0.000000218 0.000001374 0.000000631 5 7 -0.000000521 -0.000001732 0.000002900 6 7 0.000000313 0.000000091 -0.000001295 7 7 -0.000000554 0.000000059 0.000004187 8 7 -0.000000764 -0.000001894 0.000005345 9 7 -0.000000380 0.000004824 0.000000363 10 6 0.000000052 -0.000000259 -0.000000007 11 6 0.000000459 -0.000000680 -0.000001847 12 6 -0.000000242 -0.000001753 0.000001333 13 6 0.000000038 -0.000000227 -0.000000103 14 6 0.000000596 0.000001015 -0.000003087 15 6 0.000000504 -0.000000968 -0.000001782 16 6 0.000000176 -0.000001786 -0.000000419 17 6 -0.000000140 0.000001410 0.000000102 18 6 0.000000266 -0.000000596 -0.000001490 19 6 0.000000350 -0.000001692 -0.000000660 20 6 -0.000000151 0.000001496 0.000000027 21 6 -0.000000727 -0.000003015 0.000003520 22 6 0.000000603 -0.000002495 -0.000001658 23 6 0.000000078 -0.000000042 -0.000000449 24 6 0.000000219 0.000000495 -0.000000947 25 6 -0.000001392 -0.000000973 0.000004891 26 6 0.000000161 -0.000000205 -0.000001031 27 6 -0.000000044 0.000002306 -0.000000548 28 6 0.000000067 0.000000886 -0.000000555 29 6 -0.000000286 0.000003434 -0.000000290 30 6 -0.000000112 0.000002747 -0.000000319 31 6 -0.000000225 0.000003909 0.000000052 32 1 0.000000606 -0.000001809 -0.000002382 33 1 -0.000000256 -0.000001634 0.000001643 34 1 0.000000036 -0.000003162 0.000000796 35 1 0.000000418 0.000002205 -0.000002591 36 1 0.000000596 0.000001338 -0.000003187 37 1 0.000000902 0.000000734 -0.000004418 38 1 -0.000000510 0.000001409 0.000001913 39 1 -0.000000276 0.000002603 0.000000469 40 1 0.000000404 -0.000002919 -0.000001018 41 1 -0.000000227 0.000002767 0.000000241 42 1 -0.000000384 -0.000004198 0.000003097 43 1 0.000000607 -0.000003421 -0.000001665 44 1 -0.000001359 0.000000445 0.000006222 45 1 0.000000413 -0.000001597 -0.000001370 46 1 -0.000000042 0.000002860 -0.000000542 47 1 0.000000151 0.000000378 -0.000000709 48 1 -0.000000334 0.000004859 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 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 0.000000269 RMS 0.000000038 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.27D-12 DEPred=-1.27D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.53632448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 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0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.117183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564377 2.599746 2 9 0 -3.557550 -0.955308 1.729927 3 9 0 -6.923244 -0.957192 -1.512703 4 8 0 -0.782804 0.323101 -1.210244 5 7 0 -2.190552 1.985938 0.815603 6 7 0 1.565211 -1.041312 0.233666 7 7 0 -1.982724 2.729269 -0.292243 8 7 0 -3.806393 3.454605 0.811078 9 7 0 8.667100 0.760887 -1.745552 10 6 0 -1.503991 -0.181536 -0.113308 11 6 0 -0.863007 -1.542943 0.272743 12 6 0 -1.380972 0.814010 1.059728 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470672 -0.935650 15 6 0 0.493458 -1.360921 0.887021 16 6 0 -3.929609 -0.773158 0.442978 17 6 0 -3.407210 -0.213262 -1.795954 18 6 0 2.658376 -0.932554 1.061917 19 6 0 -5.260544 -0.969103 0.133825 20 6 0 -4.733947 -0.399376 -2.159469 21 6 0 -3.286357 2.421590 1.449613 22 6 0 2.399051 -1.179723 2.382773 23 6 0 -5.637134 -0.774504 -1.182898 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976782 3.597028 -0.247066 26 6 0 5.120957 -0.528543 1.253774 27 6 0 4.037083 -0.265651 -0.881597 28 6 0 6.333035 -0.185166 0.687667 29 6 0 5.244462 0.078346 -1.459405 30 6 0 6.401144 0.120767 -0.675782 31 6 0 7.651172 0.474076 -1.265735 32 1 0 -1.516320 -1.984649 1.025795 33 1 0 -0.338652 1.115815 1.145263 34 1 0 -1.705262 0.377016 1.998951 35 1 0 -0.101527 -2.047642 -1.677061 36 1 0 -1.756193 -2.607060 -1.386136 37 1 0 -0.393823 -3.444340 -0.632717 38 1 0 -1.026852 1.259208 -1.300686 39 1 0 -2.679466 0.074662 -2.539642 40 1 0 -5.971752 -1.258837 0.891606 41 1 0 -5.066911 -0.258242 -3.176689 42 1 0 -3.653783 1.967932 2.354804 43 1 0 3.073764 -1.158462 3.221041 44 1 0 -3.098797 4.356367 -1.001107 45 1 0 5.085988 -0.768494 2.306843 46 1 0 3.137370 -0.300048 -1.477285 47 1 0 7.227814 -0.154543 1.292073 48 1 0 5.298359 0.314807 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941214 3.369807 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858872 7 N 5.852262 4.488358 6.283968 2.841158 1.350206 8 N 7.008605 4.511490 5.880363 4.799390 2.183562 9 N 9.328481 12.824444 15.686454 9.475173 11.222694 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809208 12 C 3.543381 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583626 21 C 5.785898 3.399347 5.780867 4.212632 1.338862 22 C 1.710311 5.996472 10.105911 5.029160 5.791536 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066797 5.110367 6.666149 25 C 6.972020 4.996954 6.157703 4.057074 2.083995 26 C 4.692372 8.702031 12.365270 6.453765 7.744209 27 C 4.963143 8.060654 11.000240 4.866821 6.836196 28 C 6.063410 9.975124 13.459813 7.382111 8.796681 29 C 6.277319 9.418901 12.211807 6.037377 8.005872 30 C 6.748412 10.301503 13.394094 7.206643 8.917417 31 C 8.171193 11.689850 14.646608 8.435510 10.172376 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236824 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429553 3.339576 2.055346 35 H 4.386819 4.974420 6.910276 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092615 5.111942 37 H 3.909471 4.667605 7.042273 3.831247 5.900320 38 H 5.131436 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892258 40 H 6.938966 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648170 2.990831 5.848362 4.863903 2.123796 43 H 2.442501 6.799928 11.062957 6.058419 6.586836 44 H 7.925245 5.990233 6.566737 4.655619 3.121582 45 H 4.421344 8.664784 12.603419 6.928506 7.922040 46 H 4.892425 7.452351 10.082115 3.978366 6.234567 47 H 6.760322 10.823910 14.448648 8.405935 9.670279 48 H 7.097917 9.901306 12.328200 6.218977 8.363651 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927277 13.014626 0.000000 10 C 3.206182 2.955333 4.401939 10.344249 0.000000 11 C 2.479799 4.452501 5.824844 10.010199 1.553488 12 C 3.578350 2.420361 3.594055 10.432457 1.543457 13 C 4.636147 3.281027 4.147211 11.760411 1.526419 14 C 2.980718 5.377093 6.881298 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074053 4.245546 12.877113 2.557947 17 C 5.434151 3.598444 4.517656 12.113648 2.540580 18 C 1.375804 6.064858 7.816861 6.845027 4.389815 19 C 6.826867 4.960201 4.705573 14.159950 3.846170 20 C 6.768941 4.565543 4.953552 13.457548 3.829731 21 C 6.083414 2.197314 1.321092 12.484076 3.520769 22 C 2.309352 6.452587 7.902832 7.752256 4.739255 23 C 7.345177 5.140468 5.021247 14.397400 4.310279 24 C 2.448508 6.838683 8.751097 5.378752 5.505908 25 C 6.509608 1.320303 1.352112 12.077630 4.057653 26 C 3.734553 7.966542 9.785654 4.820137 6.773424 27 C 2.820570 6.749441 8.844522 4.820504 5.594716 28 C 4.865311 8.866002 10.773632 3.501919 7.877852 29 C 4.202024 7.786004 9.923315 3.501742 6.886300 30 C 5.056063 8.788665 10.840620 2.586256 7.930885 31 C 6.448529 9.942109 12.019671 1.159567 9.250672 32 H 3.318612 4.916887 5.905592 10.905062 2.132820 33 H 3.018095 2.715258 4.196051 9.465007 2.150614 34 H 3.977924 3.295398 3.911182 11.034245 2.194112 35 H 2.727928 5.317471 7.084602 9.207679 2.809729 36 H 4.013359 5.452002 6.765712 10.959803 2.750793 37 H 3.219158 6.383884 7.831067 10.051003 3.485419 38 H 3.790174 2.022801 4.123731 9.716941 1.926986 39 H 5.191716 3.547279 4.890941 11.395000 2.708223 40 H 7.568752 5.763578 5.187658 15.010992 4.704393 41 H 7.498584 5.172762 5.592533 13.845932 4.699424 42 H 6.386914 3.221634 2.148621 13.041243 3.915788 43 H 3.348711 7.281874 8.626985 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325502 4.891233 45 H 4.094919 8.303991 9.957223 5.620078 7.044819 46 H 2.438957 6.066008 8.218873 5.636973 4.839082 47 H 5.828521 9.780615 11.619424 3.483780 8.844221 48 H 4.828578 7.985733 10.188176 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432148 5.994419 5.376885 22 C 3.901945 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544372 6.993958 5.289875 3.574060 25 C 5.581894 3.464030 3.998312 6.491619 6.157107 26 C 6.148110 6.641926 8.275845 6.581946 4.716048 27 C 5.193732 5.855743 7.017961 5.293061 4.109125 28 C 7.334762 7.787341 9.377852 7.640415 5.960101 29 C 6.552105 7.126261 8.283902 6.557429 5.490832 30 C 7.512358 8.003369 9.385778 7.633685 6.287966 31 C 8.884060 9.332896 10.683614 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897202 2.125170 3.560949 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758293 6.230448 5.516816 43 H 4.933402 5.329784 7.130541 5.814570 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011184 45 H 6.334656 6.773565 8.533615 6.910618 4.843366 46 H 4.539869 5.300281 6.186459 4.506419 3.702117 47 H 8.272126 8.666214 10.353243 8.623482 6.853537 48 H 7.012097 7.590865 8.540857 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410792 4.182195 6.836697 4.138298 4.804044 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525766 4.135532 7.347486 5.119589 4.766146 26 C 9.090103 9.062554 2.502867 10.451026 10.430055 27 C 8.091986 7.500419 2.474437 9.379328 8.864638 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407853 8.663124 3.750576 10.676641 10.014337 30 C 10.429535 9.877762 4.258803 11.740454 11.245539 31 C 11.772417 11.092402 5.685472 13.067286 12.448006 32 H 2.762490 3.830867 4.305379 3.980724 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200757 4.651273 4.234473 5.202708 35 H 4.557750 3.782410 4.045056 5.572971 4.940528 36 H 3.381212 2.936678 5.318397 4.156160 3.786679 37 H 4.560057 4.568751 4.300787 5.513561 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353317 4.695444 7.065955 4.017537 5.210524 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393297 4.648485 8.085406 5.858485 5.160679 45 H 9.206248 9.448578 2.733140 10.574165 10.794226 46 H 7.338491 6.552909 2.660272 8.577195 7.901448 47 H 11.206772 11.074434 4.640910 12.568378 12.452181 48 H 9.750491 8.750930 4.615154 10.960850 10.063877 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761437 8.801051 0.000000 24 C 7.896511 2.531827 9.738163 0.000000 25 C 2.087154 7.657218 5.202263 8.122711 0.000000 26 C 8.912046 3.017854 11.033331 1.399103 9.211202 27 C 8.141780 3.764942 9.692275 1.398723 8.032261 28 C 9.995421 4.397585 12.129769 2.417553 10.092146 29 C 9.312789 4.943827 10.918468 2.418304 9.024397 30 C 10.181295 5.202190 12.082170 2.792497 10.010679 31 C 11.436585 6.605410 13.347094 4.219186 11.124025 32 H 4.767346 4.221306 4.829482 5.677521 5.908320 33 H 3.238308 3.780998 6.088313 4.662180 3.880042 34 H 2.642331 4.406375 5.187464 5.937631 4.126721 35 H 6.316112 4.846486 5.701581 4.826160 6.494173 36 H 5.972453 5.788612 4.296659 6.344202 6.424798 37 H 6.863817 4.692741 5.909572 5.329491 7.510077 38 H 3.744414 5.590445 5.040294 5.599658 3.221450 39 H 4.668034 7.182965 3.362981 7.318977 4.213236 40 H 4.590017 8.502952 2.156412 9.959694 5.817717 41 H 5.635117 9.354001 2.137026 9.740812 5.273939 42 H 1.077115 6.822413 4.895914 8.238593 3.143566 43 H 7.510384 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504426 5.727306 8.732717 1.077061 45 H 9.000424 2.719283 11.276687 2.156618 9.517798 46 H 7.565601 4.027281 8.792253 2.139469 7.354149 47 H 10.826314 5.055450 13.115515 3.397027 10.980757 48 H 9.686679 5.882197 11.069716 3.398080 9.185952 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702896 5.016340 6.812735 6.247543 7.052034 34 H 6.926225 6.456400 8.163929 7.768403 8.540122 35 H 6.178333 4.575625 7.103826 5.757325 6.927431 36 H 7.654055 6.268876 8.694932 7.498396 8.630631 37 H 6.517171 5.458840 7.590536 6.699476 7.673553 38 H 6.893249 5.305118 7.759362 6.383495 7.540669 39 H 8.694852 6.926539 9.576440 7.997221 9.270036 40 H 11.122621 10.213101 12.353224 11.537710 12.547851 41 H 11.112818 9.388834 12.037332 10.458813 11.743700 42 H 9.189163 8.637858 10.351411 9.863948 10.662928 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824010 8.502829 10.603628 9.387303 10.406489 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370307 3.318742 0.000000 34 H 9.910119 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502469 4.719874 4.512884 1.770736 37 H 8.970877 2.478176 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544966 3.482256 3.454439 39 H 10.416547 4.278553 4.487976 4.651807 3.448767 40 H 13.901121 4.516158 6.118425 4.701613 6.455989 41 H 12.881680 5.766113 6.551621 6.204151 5.486882 42 H 11.964193 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596278 5.166265 5.904618 44 H 11.432587 6.842591 4.767229 5.174699 7.102948 45 H 4.570280 6.834513 5.858891 6.894060 6.664684 46 H 4.584586 5.546181 4.578773 5.999477 3.685709 47 H 2.667728 8.937565 7.673772 8.976752 8.131348 48 H 2.667347 8.015277 6.767160 8.330963 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061804 4.609111 2.381027 0.000000 40 H 4.977625 6.181688 5.966467 4.938707 0.000000 41 H 4.436652 6.201674 4.705754 2.493301 4.286134 42 H 6.206935 6.988942 4.556935 5.337542 4.233907 43 H 6.830301 5.665761 6.565532 8.234423 9.341184 44 H 7.102123 8.264600 3.738327 4.569017 6.585343 45 H 7.989609 6.769748 7.381914 9.192474 11.158716 46 H 5.410876 4.803040 4.450081 5.924913 9.460815 47 H 9.690203 8.521557 8.767018 10.624912 13.251731 48 H 7.718290 7.075629 6.509065 7.981485 11.877607 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468203 4.156292 9.291952 0.000000 45 H 11.550360 9.158270 2.244299 10.207714 0.000000 46 H 8.378541 8.120862 4.776525 7.797354 4.282076 47 H 13.082081 11.137479 4.688806 11.499820 2.448288 48 H 10.402344 10.322852 6.323706 9.440857 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007900753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609739255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000800 -0.000003209 -0.000002162 2 9 0.000000415 -0.000003366 -0.000000683 3 9 0.000000083 0.000000010 -0.000000535 4 8 -0.000000254 0.000001387 0.000000640 5 7 -0.000000461 -0.000001798 0.000003104 6 7 0.000000268 0.000000200 -0.000001637 7 7 -0.000001154 -0.000000436 0.000003620 8 7 -0.000001101 -0.000002512 0.000004681 9 7 -0.000000533 0.000004790 0.000000429 10 6 -0.000000035 -0.000000349 0.000000056 11 6 0.000000446 -0.000000572 -0.000001874 12 6 -0.000000092 -0.000001897 0.000001348 13 6 0.000000064 -0.000000183 -0.000000194 14 6 0.000000589 0.000001022 -0.000003064 15 6 0.000000188 -0.000001152 -0.000001528 16 6 0.000000297 -0.000001662 -0.000000754 17 6 -0.000000100 0.000001387 0.000000251 18 6 0.000000502 -0.000000735 -0.000000996 19 6 0.000000154 -0.000001713 -0.000000712 20 6 -0.000000061 0.000001506 0.000000034 21 6 -0.000000507 -0.000002663 0.000003790 22 6 0.000000414 -0.000002487 -0.000001621 23 6 0.000000134 -0.000000060 -0.000000363 24 6 0.000000132 0.000000490 -0.000001022 25 6 -0.000000844 -0.000000025 0.000005606 26 6 0.000000360 -0.000000190 -0.000001016 27 6 -0.000000047 0.000002359 -0.000000627 28 6 0.000000082 0.000000881 -0.000000699 29 6 -0.000000168 0.000003491 -0.000000261 30 6 -0.000000246 0.000002693 -0.000000122 31 6 0.000000027 0.000003969 -0.000000068 32 1 0.000000676 -0.000001808 -0.000002376 33 1 -0.000000248 -0.000001608 0.000001653 34 1 0.000000049 -0.000003150 0.000000779 35 1 0.000000414 0.000002198 -0.000002606 36 1 0.000000615 0.000001332 -0.000003182 37 1 0.000000921 0.000000706 -0.000004429 38 1 -0.000000505 0.000001456 0.000001880 39 1 -0.000000289 0.000002595 0.000000478 40 1 0.000000421 -0.000002915 -0.000001002 41 1 -0.000000245 0.000002758 0.000000238 42 1 -0.000000381 -0.000004219 0.000003082 43 1 0.000000557 -0.000003401 -0.000001753 44 1 -0.000001378 0.000000404 0.000006204 45 1 0.000000391 -0.000001646 -0.000001336 46 1 -0.000000125 0.000002891 -0.000000574 47 1 0.000000120 0.000000331 -0.000000745 48 1 -0.000000345 0.000004901 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 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 0.000000304 RMS 0.000000060 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -5.18D-11 DEPred=-1.12D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.70523537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.863229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564388 2.599760 2 9 0 -3.557554 -0.955275 1.729936 3 9 0 -6.923242 -0.957195 -1.512699 4 8 0 -0.782799 0.323073 -1.210252 5 7 0 -2.190538 1.985941 0.815574 6 7 0 1.565205 -1.041315 0.233681 7 7 0 -1.982713 2.729255 -0.292284 8 7 0 -3.806365 3.454624 0.811043 9 7 0 8.667072 0.760941 -1.745555 10 6 0 -1.503988 -0.181547 -0.113310 11 6 0 -0.863011 -1.542951 0.272760 12 6 0 -1.380962 0.814014 1.059713 13 6 0 -2.968600 -0.394074 -0.487072 14 6 0 -0.774520 -2.470697 -0.935621 15 6 0 0.493454 -1.360928 0.887037 16 6 0 -3.929610 -0.773144 0.442984 17 6 0 -3.407204 -0.213292 -1.795957 18 6 0 2.658372 -0.932562 1.061929 19 6 0 -5.260546 -0.969086 0.133832 20 6 0 -4.733941 -0.399404 -2.159471 21 6 0 -3.286333 2.421614 1.449589 22 6 0 2.399052 -1.179735 2.382785 23 6 0 -5.637133 -0.774508 -1.182895 24 6 0 3.955781 -0.572924 0.480543 25 6 0 -2.976760 3.597028 -0.247108 26 6 0 5.120972 -0.528644 1.253756 27 6 0 4.037048 -0.265539 -0.881565 28 6 0 6.333044 -0.185254 0.687646 29 6 0 5.244422 0.078473 -1.459375 30 6 0 6.401126 0.120795 -0.675779 31 6 0 7.651149 0.474118 -1.265735 32 1 0 -1.516326 -1.984644 1.025817 33 1 0 -0.338641 1.115815 1.145243 34 1 0 -1.705254 0.377033 1.998942 35 1 0 -0.101532 -2.047679 -1.677037 36 1 0 -1.756199 -2.607090 -1.386105 37 1 0 -0.393831 -3.444362 -0.632675 38 1 0 -1.026845 1.259179 -1.300709 39 1 0 -2.679456 0.074615 -2.539649 40 1 0 -5.971756 -1.258802 0.891617 41 1 0 -5.066903 -0.258287 -3.176694 42 1 0 -3.653757 1.967971 2.354787 43 1 0 3.073766 -1.158469 3.221052 44 1 0 -3.098773 4.356358 -1.001158 45 1 0 5.086023 -0.768692 2.306803 46 1 0 3.137318 -0.299860 -1.477232 47 1 0 7.227841 -0.154711 1.292029 48 1 0 5.298298 0.315024 -2.512139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433348 0.000000 3 F 8.724085 4.673601 0.000000 4 O 4.518650 4.240064 6.279778 0.000000 5 N 4.941232 3.369798 6.039983 2.975036 0.000000 6 N 2.557698 5.337494 8.666641 3.075649 4.858857 7 N 5.852283 4.488347 6.283961 2.841157 1.350206 8 N 7.008622 4.511483 5.880379 4.799396 2.183562 9 N 9.328481 12.824426 15.686431 9.475143 11.222643 10 C 3.786658 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119180 6.344871 2.384912 3.809208 12 C 3.543398 2.883944 6.361710 2.398242 1.445141 13 C 4.970104 2.361554 4.124101 2.411434 2.822542 14 C 3.954055 4.140891 6.358498 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977129 4.290741 16 C 5.210184 1.351978 3.580559 3.719852 3.282643 17 C 6.197020 3.606254 3.605018 2.741941 3.624500 18 C 2.533468 6.251759 9.921525 4.310578 5.664829 19 C 6.520943 2.334078 2.340035 4.850408 4.315310 20 C 7.351555 4.101264 2.349997 4.127289 4.583630 21 C 5.785914 3.399343 5.780883 4.212637 1.338861 22 C 1.710312 5.996478 10.105913 5.029167 5.791545 23 C 7.462322 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626098 11.066790 5.110356 6.666129 25 C 6.972040 4.996947 6.157710 4.057079 2.083995 26 C 4.692375 8.702044 12.365275 6.453779 7.744244 27 C 4.963139 8.060623 11.000213 4.866767 6.836101 28 C 6.063412 9.975131 13.459812 7.382116 8.796699 29 C 6.277316 9.418870 12.211777 6.037324 8.005777 30 C 6.748412 10.301490 13.394077 7.206619 8.917377 31 C 8.171193 11.689834 14.646588 8.435483 10.172329 32 H 2.788438 2.392069 6.060896 3.296002 4.032904 33 H 3.236845 3.872037 7.397229 2.524693 2.072516 34 H 3.184711 2.297482 6.429556 3.339576 2.055346 35 H 4.386814 4.974424 6.910274 2.510473 5.181424 36 H 4.820691 3.960187 5.425543 3.092618 5.111945 37 H 3.909456 4.667614 7.042276 3.831247 5.900320 38 H 5.131452 4.526930 6.302758 0.971616 2.522106 39 H 6.390516 4.478960 4.486533 2.329450 3.892266 40 H 6.938973 2.573574 2.603272 5.817685 4.983147 41 H 8.298903 5.180632 2.589083 4.749571 5.408165 42 H 5.648182 2.990829 5.848383 4.863907 2.123795 43 H 2.442502 6.799935 11.062960 6.058425 6.586846 44 H 7.925265 5.990225 6.566741 4.655625 3.121583 45 H 4.421348 8.664814 12.603435 6.928542 7.922128 46 H 4.892418 7.452302 10.082075 3.978271 6.234413 47 H 6.760325 10.823927 14.448656 8.405953 9.670330 48 H 7.097913 9.901261 12.328158 6.218900 8.363511 6 7 8 9 10 6 N 0.000000 7 N 5.203995 0.000000 8 N 7.028555 2.251488 0.000000 9 N 7.589599 10.927222 13.014559 0.000000 10 C 3.206174 2.955331 4.401944 10.344224 0.000000 11 C 2.479798 4.452500 5.824847 10.010195 1.553487 12 C 3.578335 2.420361 3.594056 10.432418 1.543457 13 C 4.636140 3.281022 4.147220 11.760387 1.526419 14 C 2.980723 5.377092 6.881305 10.012150 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526144 16 C 5.505335 4.074043 4.245548 12.877093 2.557947 17 C 5.434143 3.598443 4.517675 12.113621 2.540579 18 C 1.375804 6.064855 7.816852 6.845027 4.389812 19 C 6.826863 4.960190 4.705579 14.159930 3.846170 20 C 6.768934 4.565540 4.953573 13.457522 3.829731 21 C 6.083398 2.197314 1.321092 12.484016 3.520774 22 C 2.309352 6.452601 7.902838 7.752257 4.739260 23 C 7.345172 5.140460 5.021261 14.397377 4.310279 24 C 2.448507 6.838666 8.751073 5.378752 5.505898 25 C 6.509595 1.320303 1.352112 12.077564 4.057658 26 C 3.734550 7.966585 9.785691 4.820137 6.773436 27 C 2.820569 6.749338 8.844414 4.820504 5.594672 28 C 4.865307 8.866027 10.773651 3.501919 7.877856 29 C 4.202023 7.785899 9.923202 3.501742 6.886257 30 C 5.056060 8.788623 10.840569 2.586256 7.930864 31 C 6.448527 9.942059 12.019611 1.159566 9.250649 32 H 3.318612 4.916885 5.905595 10.905060 2.132820 33 H 3.018077 2.715261 4.196049 9.464963 2.150613 34 H 3.977909 3.295398 3.911181 11.034210 2.194112 35 H 2.727934 5.317469 7.084608 9.207686 2.809728 36 H 4.013363 5.452002 6.765723 10.959810 2.750795 37 H 3.219166 6.383883 7.831074 10.051022 3.485419 38 H 3.790165 2.022801 4.123736 9.716901 1.926986 39 H 5.191706 3.547283 4.890964 11.394970 2.708222 40 H 7.568749 5.763566 5.187659 15.010974 4.704393 41 H 7.498576 5.172761 5.592559 13.845904 4.699423 42 H 6.386897 3.221634 2.148621 13.041187 3.915793 43 H 3.348711 7.281889 8.626991 7.722460 5.747014 44 H 7.239640 2.096558 2.144267 12.325431 4.891237 45 H 4.094913 8.304090 9.957322 5.620079 7.044851 46 H 2.438958 6.065836 8.218704 5.636974 4.839009 47 H 5.828517 9.780675 11.619481 3.483780 8.844237 48 H 4.828578 7.985574 10.188009 3.483552 7.229942 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838858 4.483990 17 C 3.538433 3.649091 1.392205 3.573106 4.871412 18 C 3.659987 4.400768 5.861074 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850051 5.816302 20 C 4.712489 4.803957 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432158 5.994425 5.376883 22 C 3.901946 4.473708 6.137184 4.769691 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497122 24 C 4.919846 5.544354 6.993949 5.289878 3.574059 25 C 5.581898 3.464032 3.998318 6.491625 6.157109 26 C 6.148107 6.641952 8.275854 6.581927 4.716047 27 C 5.193730 5.855667 7.017924 5.293093 4.109123 28 C 7.334758 7.787353 9.377854 7.640400 5.960099 29 C 6.552102 7.126187 8.283864 6.557457 5.490830 30 C 7.512354 8.003336 9.385759 7.633691 6.287963 31 C 8.884056 9.332860 10.683592 8.931562 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169299 2.625511 34 H 2.715772 1.085481 2.893254 4.193745 3.015155 35 H 2.153209 4.161253 3.517172 1.086993 2.720314 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727177 38 H 3.217854 2.427996 2.676876 3.756187 3.736643 39 H 3.718285 3.897205 2.125170 3.560942 4.885726 40 H 5.153931 5.039862 3.415770 5.640811 6.466018 41 H 5.587648 5.716917 3.413998 5.323695 6.974761 42 H 4.944661 2.859096 3.758306 6.230455 5.516812 43 H 4.933403 5.329792 7.130545 5.814566 3.485201 44 H 6.436097 4.443677 4.779941 7.212151 7.011186 45 H 6.334651 6.773632 8.533641 6.910578 4.843363 46 H 4.539866 5.300157 6.186399 4.506479 3.702114 47 H 8.272122 8.666250 10.353256 8.623456 6.853536 48 H 7.012094 7.590760 8.540803 6.864748 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743595 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081335 2.420969 0.000000 21 C 3.410797 4.182213 6.836687 4.138306 4.804063 22 C 6.631750 7.218622 1.368577 7.985712 8.492385 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888022 7.715267 1.466499 9.231351 9.083560 25 C 4.525765 4.135547 7.347481 5.119589 4.766161 26 C 9.090113 9.062559 2.502867 10.451035 10.430059 27 C 8.091955 7.500382 2.474436 9.379300 8.864605 28 C 10.282390 10.051940 3.768524 11.633247 11.429353 29 C 9.407820 8.663085 3.750575 10.676611 10.014301 30 C 10.429519 9.877740 4.258802 11.740439 11.245518 31 C 11.772398 11.092377 5.685471 13.067268 12.447982 32 H 2.762493 3.830864 4.305379 3.980726 4.797093 33 H 4.117814 4.453455 3.631099 5.440120 5.704006 34 H 2.948165 4.200760 4.651265 4.234475 5.202712 35 H 4.557752 3.782404 4.045058 5.572973 4.940523 36 H 3.381218 2.936675 5.318398 4.156165 3.786676 37 H 4.560063 4.568748 4.300787 5.513568 5.517194 38 H 3.949284 2.842455 4.895571 4.994726 4.151016 39 H 3.343303 1.079622 6.517529 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837446 3.391506 1.079593 42 H 3.353327 4.695463 7.065943 4.017551 5.210546 43 H 7.544098 8.250255 2.210294 8.889744 9.512440 44 H 5.393294 4.648498 8.085402 5.858482 5.160691 45 H 9.206274 9.448598 2.733140 10.574188 10.794243 46 H 7.338440 6.552851 2.660270 8.577151 7.901398 47 H 11.206786 11.074443 4.640910 12.568390 12.452187 48 H 9.750443 8.750874 4.615153 10.960807 10.063827 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761452 8.801054 0.000000 24 C 7.896488 2.531827 9.738155 0.000000 25 C 2.087154 7.657228 5.202270 8.122690 0.000000 26 C 8.912078 3.017859 11.033337 1.399102 9.211244 27 C 8.141681 3.764939 9.692246 1.398724 8.032151 28 C 9.995435 4.397589 12.129768 2.417552 10.092169 29 C 9.312688 4.943825 10.918436 2.418304 9.024281 30 C 10.181248 5.202190 12.082153 2.792497 10.010629 31 C 11.436531 6.605411 13.347073 4.219186 11.123966 32 H 4.767349 4.221306 4.829481 5.677520 5.908322 33 H 3.238305 3.781008 6.088314 4.662160 3.880042 34 H 2.642330 4.406380 5.187467 5.937615 4.126722 35 H 6.316116 4.846483 5.701580 4.826163 6.494178 36 H 5.972464 5.788608 4.296660 6.344204 6.424808 37 H 6.863822 4.692731 5.909575 5.329497 7.510083 38 H 3.744419 5.590456 5.040289 5.599645 3.221456 39 H 4.668053 7.182966 3.362981 7.318965 4.213256 40 H 4.590021 8.502956 2.156413 9.959689 5.817713 41 H 5.635139 9.354002 2.137026 9.740801 5.273958 42 H 1.077115 6.822414 4.895934 8.238568 3.143566 43 H 7.510388 1.076282 9.768415 2.937891 8.441075 44 H 3.128030 8.504438 5.727311 8.732696 1.077061 45 H 9.000511 2.719291 11.276706 2.156617 9.517900 46 H 7.565447 4.027275 8.792208 2.139469 7.353971 47 H 10.826362 5.055455 13.115523 3.397026 10.980818 48 H 9.686532 5.882195 11.069671 3.398080 9.185777 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426690 32 H 6.798942 6.118284 8.060073 7.492686 8.367458 33 H 5.702929 5.016249 6.812750 6.247456 7.051997 34 H 6.926248 6.456334 8.163939 7.768339 8.540093 35 H 6.178314 4.575658 7.103811 5.757354 6.927436 36 H 7.654037 6.268903 8.694918 7.498421 8.630636 37 H 6.517138 5.458897 7.590513 6.699529 7.673568 38 H 6.893276 5.305042 7.759376 6.383419 7.540638 39 H 8.694856 6.926499 9.576436 7.997178 9.270012 40 H 11.122629 10.213076 12.353227 11.537682 12.547838 41 H 11.112820 9.388802 12.037328 10.458777 11.743678 42 H 9.189190 8.637767 10.351422 9.863854 10.662882 43 H 2.908261 4.307749 4.241248 5.305485 5.281394 44 H 9.824056 8.502716 10.603654 9.387180 10.406438 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386993 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370266 3.318743 0.000000 34 H 9.910087 2.561286 1.772634 0.000000 35 H 8.162885 3.051399 4.246078 4.686574 0.000000 36 H 9.899825 2.502468 4.719874 4.512885 1.770736 37 H 8.970895 2.478178 4.894819 4.821649 1.768291 38 H 8.713503 4.021779 2.544967 3.482257 3.454438 39 H 10.416519 4.278548 4.487978 4.651811 3.448757 40 H 13.901105 4.516161 6.118424 4.701614 6.455992 41 H 12.881655 5.766109 6.551623 6.204155 5.486875 42 H 11.964141 4.685930 3.630311 2.540546 6.708155 43 H 6.614305 5.154665 4.596289 5.166271 5.904616 44 H 11.432524 6.842593 4.767230 5.174700 7.102954 45 H 4.570282 6.834506 5.858973 6.894121 6.664647 46 H 4.584587 5.546184 4.578625 5.999373 3.685777 47 H 2.667728 8.937560 7.673815 8.976785 8.131322 48 H 2.667347 8.015280 6.767038 8.330873 5.952977 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061798 4.609103 2.381027 0.000000 40 H 4.977631 6.181697 5.966462 4.938707 0.000000 41 H 4.436648 6.201670 4.705751 2.493301 4.286134 42 H 6.206946 6.988948 4.556940 5.337562 4.233917 43 H 6.830298 5.665752 6.565543 8.234424 9.341189 44 H 7.102133 8.264606 3.738332 4.569038 6.585336 45 H 7.989573 6.769678 7.381975 9.192493 11.158738 46 H 5.410927 4.803143 4.449947 5.924849 9.460775 47 H 9.690178 8.521513 8.767053 10.624919 13.251744 48 H 7.718331 7.075712 6.508950 7.981423 11.877567 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392881 7.468909 0.000000 44 H 5.468221 4.156292 9.291965 0.000000 45 H 11.550375 9.158350 2.244316 10.207821 0.000000 46 H 8.378493 8.120722 4.776517 7.797169 4.282076 47 H 13.082085 11.137522 4.688816 11.499887 2.448290 48 H 10.402294 10.322717 6.323702 9.440670 4.943855 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473651 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900760 0.0620322 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 3115.4014692301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3616530863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000514 -0.000003419 -0.000001870 2 9 0.000000389 -0.000003294 -0.000000997 3 9 0.000000181 0.000000015 -0.000000495 4 8 -0.000000187 0.000001330 0.000000634 5 7 -0.000000594 -0.000001631 0.000002906 6 7 0.000000377 0.000000014 -0.000001156 7 7 -0.000000401 0.000000142 0.000004227 8 7 -0.000000791 -0.000001930 0.000005523 9 7 -0.000000297 0.000004843 0.000000315 10 6 0.000000104 -0.000000213 -0.000000055 11 6 0.000000419 -0.000000630 -0.000001806 12 6 -0.000000291 -0.000001750 0.000001296 13 6 0.000000017 -0.000000249 -0.000000040 14 6 0.000000628 0.000001000 -0.000003140 15 6 0.000000718 -0.000000858 -0.000001864 16 6 0.000000086 -0.000001846 -0.000000276 17 6 -0.000000162 0.000001429 0.000000013 18 6 0.000000163 -0.000000601 -0.000001770 19 6 0.000000462 -0.000001685 -0.000000621 20 6 -0.000000184 0.000001501 0.000000011 21 6 -0.000000783 -0.000003043 0.000003489 22 6 0.000000603 -0.000002393 -0.000001709 23 6 -0.000000013 -0.000000054 -0.000000480 24 6 0.000000263 0.000000494 -0.000000951 25 6 -0.000001392 -0.000001115 0.000004790 26 6 0.000000024 -0.000000214 -0.000001063 27 6 -0.000000009 0.000002300 -0.000000520 28 6 0.000000096 0.000000900 -0.000000535 29 6 -0.000000317 0.000003402 -0.000000248 30 6 -0.000000106 0.000002769 -0.000000448 31 6 -0.000000413 0.000003859 0.000000162 32 1 0.000000596 -0.000001810 -0.000002396 33 1 -0.000000250 -0.000001648 0.000001641 34 1 0.000000038 -0.000003167 0.000000786 35 1 0.000000413 0.000002197 -0.000002561 36 1 0.000000582 0.000001339 -0.000003182 37 1 0.000000895 0.000000744 -0.000004410 38 1 -0.000000519 0.000001407 0.000001939 39 1 -0.000000258 0.000002616 0.000000459 40 1 0.000000400 -0.000002920 -0.000001033 41 1 -0.000000225 0.000002771 0.000000235 42 1 -0.000000360 -0.000004157 0.000003077 43 1 0.000000641 -0.000003404 -0.000001597 44 1 -0.000001355 0.000000451 0.000006217 45 1 0.000000423 -0.000001574 -0.000001369 46 1 0.000000017 0.000002848 -0.000000508 47 1 0.000000179 0.000000393 -0.000000695 48 1 -0.000000321 0.000004842 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000321 RMS 0.000000071 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.05D-11 DEPred=-3.86D-11 R=-7.89D-01 Trust test=-7.89D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.01147429D-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: 0.48437 0.51563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 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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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00001 0.00000 -0.00001 0.00738 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 -0.00001 0.00000 -0.00001 -3.13392 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.376888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564380 2.599754 2 9 0 -3.557552 -0.955294 1.729931 3 9 0 -6.923242 -0.957195 -1.512702 4 8 0 -0.782801 0.323089 -1.210246 5 7 0 -2.190547 1.985940 0.815590 6 7 0 1.565209 -1.041313 0.233673 7 7 0 -1.982719 2.729264 -0.292261 8 7 0 -3.806383 3.454612 0.811061 9 7 0 8.667088 0.760910 -1.745555 10 6 0 -1.503990 -0.181541 -0.113308 11 6 0 -0.863008 -1.542946 0.272752 12 6 0 -1.380968 0.814013 1.059722 13 6 0 -2.968601 -0.394070 -0.487072 14 6 0 -0.774516 -2.470683 -0.935635 15 6 0 0.493456 -1.360923 0.887029 16 6 0 -3.929609 -0.773152 0.442980 17 6 0 -3.407207 -0.213275 -1.795955 18 6 0 2.658374 -0.932557 1.061923 19 6 0 -5.260545 -0.969096 0.133827 20 6 0 -4.733944 -0.399388 -2.159471 21 6 0 -3.286348 2.421599 1.449601 22 6 0 2.399052 -1.179725 2.382779 23 6 0 -5.637133 -0.774506 -1.182898 24 6 0 3.955785 -0.572924 0.480538 25 6 0 -2.976773 3.597027 -0.247085 26 6 0 5.120965 -0.528592 1.253765 27 6 0 4.037067 -0.265598 -0.881582 28 6 0 6.333040 -0.185210 0.687656 29 6 0 5.244443 0.078406 -1.459391 30 6 0 6.401136 0.120778 -0.675781 31 6 0 7.651162 0.474093 -1.265737 32 1 0 -1.516322 -1.984646 1.025806 33 1 0 -0.338648 1.115816 1.145256 34 1 0 -1.705259 0.377024 1.998948 35 1 0 -0.101529 -2.047659 -1.677049 36 1 0 -1.756195 -2.607073 -1.386121 37 1 0 -0.393826 -3.444349 -0.632696 38 1 0 -1.026849 1.259196 -1.300695 39 1 0 -2.679460 0.074642 -2.539645 40 1 0 -5.971754 -1.258823 0.891609 41 1 0 -5.066906 -0.258262 -3.176692 42 1 0 -3.653774 1.967948 2.354794 43 1 0 3.073766 -1.158461 3.221047 44 1 0 -3.098787 4.356362 -1.001130 45 1 0 5.086005 -0.768589 2.306823 46 1 0 3.137346 -0.299958 -1.477260 47 1 0 7.227828 -0.154625 1.292051 48 1 0 5.298330 0.314910 -2.512165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941221 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075654 4.858867 7 N 5.852271 4.488354 6.283966 2.841158 1.350206 8 N 7.008612 4.511486 5.880368 4.799392 2.183562 9 N 9.328481 12.824437 15.686443 9.475159 11.222673 10 C 3.786653 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543388 2.883946 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282646 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520939 2.334078 2.340035 4.850408 4.315313 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785905 3.399344 5.780872 4.212634 1.338862 22 C 1.710311 5.996475 10.105912 5.029162 5.791540 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066793 5.110362 6.666142 25 C 6.972028 4.996951 6.157706 4.057076 2.083995 26 C 4.692373 8.702038 12.365272 6.453771 7.744228 27 C 4.963141 8.060640 11.000227 4.866796 6.836153 28 C 6.063411 9.975128 13.459813 7.382114 8.796692 29 C 6.277318 9.418887 12.211792 6.037352 8.005829 30 C 6.748412 10.301498 13.394086 7.206632 8.917401 31 C 8.171194 11.689844 14.646598 8.435498 10.172356 32 H 2.788439 2.392066 6.060897 3.296001 4.032905 33 H 3.236832 3.872039 7.397229 2.524694 2.072516 34 H 3.184702 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974421 6.910275 2.510474 5.181425 36 H 4.820695 3.960182 5.425541 3.092617 5.111943 37 H 3.909465 4.667608 7.042274 3.831247 5.900320 38 H 5.131442 4.526933 6.302761 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648175 2.990829 5.848368 4.863904 2.123795 43 H 2.442502 6.799932 11.062959 6.058420 6.586840 44 H 7.925253 5.990229 6.566738 4.655622 3.121582 45 H 4.421346 8.664799 12.603427 6.928523 7.922084 46 H 4.892422 7.452328 10.082095 3.978321 6.234495 47 H 6.760323 10.823920 14.448652 8.405943 9.670306 48 H 7.097915 9.901285 12.328179 6.218940 8.363586 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028564 2.251488 0.000000 9 N 7.589601 10.927253 13.014599 0.000000 10 C 3.206179 2.955332 4.401940 10.344238 0.000000 11 C 2.479798 4.452501 5.824845 10.010197 1.553488 12 C 3.578344 2.420361 3.594055 10.432441 1.543457 13 C 4.636144 3.281025 4.147213 11.760400 1.526419 14 C 2.980720 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074049 4.245545 12.877104 2.557947 17 C 5.434147 3.598444 4.517662 12.113635 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826865 4.960197 4.705573 14.159941 3.846170 20 C 6.768938 4.565542 4.953559 13.457535 3.829731 21 C 6.083408 2.197314 1.321092 12.484052 3.520771 22 C 2.309352 6.452592 7.902835 7.752256 4.739257 23 C 7.345174 5.140465 5.021251 14.397389 4.310279 24 C 2.448507 6.838676 8.751088 5.378752 5.505904 25 C 6.509603 1.320303 1.352112 12.077602 4.057655 26 C 3.734551 7.966564 9.785675 4.820137 6.773430 27 C 2.820569 6.749393 8.844473 4.820504 5.594695 28 C 4.865309 8.866016 10.773645 3.501919 7.877855 29 C 4.202024 7.785956 9.923264 3.501742 6.886280 30 C 5.056062 8.788647 10.840599 2.586256 7.930876 31 C 6.448528 9.942088 12.019647 1.159566 9.250662 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018089 2.715260 4.196050 9.464989 2.150613 34 H 3.977918 3.295398 3.911182 11.034231 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765715 10.959805 2.750794 37 H 3.219161 6.383884 7.831069 10.051011 3.485419 38 H 3.790170 2.022802 4.123733 9.716923 1.926986 39 H 5.191711 3.547281 4.890949 11.394986 2.708223 40 H 7.568751 5.763573 5.187657 15.010984 4.704393 41 H 7.498580 5.172762 5.592542 13.845918 4.699424 42 H 6.386908 3.221634 2.148621 13.041221 3.915789 43 H 3.348711 7.281879 8.626987 7.722459 5.747011 44 H 7.239647 2.096558 2.144267 12.325472 4.891234 45 H 4.094916 8.304040 9.957274 5.620079 7.044835 46 H 2.438958 6.065927 8.218794 5.636973 4.839048 47 H 5.828519 9.780646 11.619456 3.483780 8.844230 48 H 4.828578 7.985659 10.188099 3.483552 7.229975 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473703 6.137182 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544365 6.993954 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641940 8.275850 6.581936 4.716048 27 C 5.193731 5.855708 7.017943 5.293076 4.109124 28 C 7.334760 7.787349 9.377854 7.640407 5.960100 29 C 6.552104 7.126228 8.283884 6.557441 5.490831 30 C 7.512356 8.003355 9.385769 7.633687 6.287965 31 C 8.884058 9.332882 10.683604 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329787 7.130542 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334654 6.773598 8.533628 6.910598 4.843365 46 H 4.539867 5.300223 6.186430 4.506447 3.702116 47 H 8.272124 8.666234 10.353250 8.623469 6.853536 48 H 7.012096 7.590817 8.540832 6.864724 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182201 6.836694 4.138300 4.804051 22 C 6.631748 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715272 1.466499 9.231354 9.083565 25 C 4.525766 4.135538 7.347484 5.119588 4.766152 26 C 9.090109 9.062556 2.502867 10.451031 10.430057 27 C 8.091972 7.500401 2.474437 9.379314 8.864622 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407837 8.663105 3.750576 10.676627 10.014319 30 C 10.429528 9.877751 4.258802 11.740447 11.245529 31 C 11.772409 11.092390 5.685472 13.067277 12.447995 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651271 4.234474 5.202710 35 H 4.557751 3.782408 4.045057 5.572971 4.940525 36 H 3.381214 2.936677 5.318397 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949286 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353319 4.695450 7.065951 4.017541 5.210531 43 H 7.544096 8.250254 2.210294 8.889742 9.512438 44 H 5.393296 4.648490 8.085404 5.858483 5.160684 45 H 9.206261 9.448588 2.733140 10.574177 10.794234 46 H 7.338467 6.552881 2.660271 8.577174 7.901423 47 H 11.206780 11.074438 4.640910 12.568385 12.452184 48 H 9.750468 8.750903 4.615154 10.960829 10.063853 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761442 8.801052 0.000000 24 C 7.896503 2.531827 9.738159 0.000000 25 C 2.087154 7.657222 5.202266 8.122703 0.000000 26 C 8.912065 3.017857 11.033334 1.399102 9.211224 27 C 8.141735 3.764940 9.692261 1.398724 8.032211 28 C 9.995432 4.397587 12.129769 2.417553 10.092160 29 C 9.312744 4.943826 10.918452 2.418304 9.024344 30 C 10.181276 5.202190 12.082162 2.792497 10.010658 31 C 11.436563 6.605410 13.347084 4.219186 11.124000 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781002 6.088313 4.662172 3.880042 34 H 2.642331 4.406378 5.187465 5.937625 4.126722 35 H 6.316113 4.846485 5.701580 4.826160 6.494175 36 H 5.972457 5.788610 4.296659 6.344202 6.424802 37 H 6.863818 4.692737 5.909573 5.329493 7.510080 38 H 3.744416 5.590448 5.040292 5.599652 3.221453 39 H 4.668041 7.182965 3.362981 7.318971 4.213244 40 H 4.590018 8.502954 2.156413 9.959692 5.817715 41 H 5.635125 9.354001 2.137026 9.740806 5.273946 42 H 1.077115 6.822414 4.895921 8.238584 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441068 44 H 3.128030 8.504431 5.727308 8.732708 1.077061 45 H 9.000469 2.719287 11.276696 2.156617 9.517849 46 H 7.565529 4.027278 8.792231 2.139469 7.354065 47 H 10.826341 5.055452 13.115519 3.397027 10.980789 48 H 9.686611 5.882196 11.069694 3.398080 9.185871 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702914 5.016299 6.812745 6.247504 7.052019 34 H 6.926238 6.456371 8.163936 7.768374 8.540110 35 H 6.178323 4.575640 7.103818 5.757338 6.927432 36 H 7.654046 6.268888 8.694924 7.498407 8.630633 37 H 6.517154 5.458866 7.590524 6.699500 7.673559 38 H 6.893262 5.305081 7.759369 6.383459 7.540655 39 H 8.694854 6.926519 9.576438 7.997200 9.270025 40 H 11.122626 10.213089 12.353226 11.537697 12.547845 41 H 11.112819 9.388818 12.037329 10.458795 11.743689 42 H 9.189180 8.637818 10.351420 9.863906 10.662910 43 H 2.908257 4.307751 4.241245 5.305486 5.281394 44 H 9.824034 8.502777 10.603643 9.387247 10.406467 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370290 3.318742 0.000000 34 H 9.910106 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970884 2.478177 4.894820 4.821649 1.768291 38 H 8.713523 4.021779 2.544966 3.482257 3.454439 39 H 10.416533 4.278551 4.487977 4.651809 3.448762 40 H 13.901114 4.516160 6.118425 4.701613 6.455990 41 H 12.881667 5.766112 6.551622 6.204152 5.486879 42 H 11.964173 4.685927 3.630313 2.540546 6.708152 43 H 6.614304 5.154665 4.596282 5.166267 5.904617 44 H 11.432560 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834510 5.858932 6.894091 6.664665 46 H 4.584587 5.546183 4.578705 5.999429 3.685741 47 H 2.667728 8.937563 7.673795 8.976770 8.131334 48 H 2.667347 8.015278 6.767105 8.330922 5.952951 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061802 4.609108 2.381027 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436650 6.201672 4.705753 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337549 4.233909 43 H 6.830300 5.665758 6.565535 8.234423 9.341187 44 H 7.102127 8.264603 3.738329 4.569026 6.585340 45 H 7.989591 6.769713 7.381943 9.192483 11.158727 46 H 5.410899 4.803089 4.450017 5.924881 9.460796 47 H 9.690190 8.521534 8.767035 10.624915 13.251738 48 H 7.718309 7.075668 6.509011 7.981455 11.877588 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392880 7.468910 0.000000 44 H 5.468210 4.156292 9.291956 0.000000 45 H 11.550367 9.158312 2.244307 10.207767 0.000000 46 H 8.378518 8.120797 4.776521 7.797267 4.282076 47 H 13.082083 11.137505 4.688811 11.499855 2.448289 48 H 10.402319 10.322791 6.323704 9.440770 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011128926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612967436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3212 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000661 -0.000003252 -0.000002014 2 9 0.000000416 -0.000003352 -0.000000749 3 9 0.000000112 0.000000010 -0.000000520 4 8 -0.000000243 0.000001400 0.000000639 5 7 -0.000000422 -0.000001752 0.000002890 6 7 0.000000356 0.000000153 -0.000001386 7 7 -0.000000892 -0.000000192 0.000004018 8 7 -0.000000935 -0.000002072 0.000004988 9 7 -0.000000379 0.000004834 0.000000358 10 6 -0.000000010 -0.000000297 0.000000021 11 6 0.000000418 -0.000000596 -0.000001837 12 6 -0.000000184 -0.000001784 0.000001330 13 6 0.000000059 -0.000000207 -0.000000174 14 6 0.000000592 0.000001003 -0.000003085 15 6 0.000000406 -0.000001064 -0.000001722 16 6 0.000000244 -0.000001710 -0.000000640 17 6 -0.000000122 0.000001394 0.000000193 18 6 0.000000334 -0.000000657 -0.000001305 19 6 0.000000226 -0.000001707 -0.000000689 20 6 -0.000000095 0.000001502 0.000000044 21 6 -0.000000588 -0.000002918 0.000003651 22 6 0.000000551 -0.000002484 -0.000001716 23 6 0.000000106 -0.000000049 -0.000000415 24 6 0.000000120 0.000000478 -0.000000970 25 6 -0.000001124 -0.000000579 0.000005217 26 6 0.000000283 -0.000000191 -0.000001064 27 6 -0.000000033 0.000002340 -0.000000578 28 6 0.000000114 0.000000916 -0.000000746 29 6 -0.000000138 0.000003466 -0.000000221 30 6 -0.000000087 0.000002735 -0.000000228 31 6 -0.000000381 0.000003857 0.000000120 32 1 0.000000643 -0.000001813 -0.000002380 33 1 -0.000000251 -0.000001632 0.000001652 34 1 0.000000041 -0.000003169 0.000000800 35 1 0.000000423 0.000002206 -0.000002599 36 1 0.000000601 0.000001334 -0.000003185 37 1 0.000000913 0.000000719 -0.000004422 38 1 -0.000000501 0.000001419 0.000001898 39 1 -0.000000287 0.000002599 0.000000479 40 1 0.000000413 -0.000002917 -0.000001007 41 1 -0.000000238 0.000002762 0.000000243 42 1 -0.000000406 -0.000004218 0.000003128 43 1 0.000000586 -0.000003410 -0.000001692 44 1 -0.000001371 0.000000421 0.000006228 45 1 0.000000397 -0.000001622 -0.000001332 46 1 -0.000000079 0.000002872 -0.000000556 47 1 0.000000101 0.000000352 -0.000000738 48 1 -0.000000348 0.000004874 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.86D-11 DEPred=-3.38D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.10211656D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 0.00000 0.00000 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0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.920417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564384 2.599757 2 9 0 -3.557553 -0.955286 1.729933 3 9 0 -6.923242 -0.957195 -1.512701 4 8 0 -0.782800 0.323082 -1.210248 5 7 0 -2.190543 1.985941 0.815584 6 7 0 1.565207 -1.041314 0.233677 7 7 0 -1.982715 2.729260 -0.292270 8 7 0 -3.806375 3.454618 0.811051 9 7 0 8.667080 0.760925 -1.745555 10 6 0 -1.503989 -0.181544 -0.113308 11 6 0 -0.863009 -1.542948 0.272756 12 6 0 -1.380966 0.814013 1.059719 13 6 0 -2.968601 -0.394072 -0.487072 14 6 0 -0.774518 -2.470689 -0.935628 15 6 0 0.493455 -1.360925 0.887033 16 6 0 -3.929610 -0.773149 0.442982 17 6 0 -3.407205 -0.213282 -1.795956 18 6 0 2.658374 -0.932559 1.061925 19 6 0 -5.260545 -0.969092 0.133829 20 6 0 -4.733942 -0.399395 -2.159471 21 6 0 -3.286342 2.421605 1.449595 22 6 0 2.399052 -1.179730 2.382781 23 6 0 -5.637133 -0.774507 -1.182897 24 6 0 3.955784 -0.572924 0.480540 25 6 0 -2.976767 3.597027 -0.247096 26 6 0 5.120968 -0.528615 1.253760 27 6 0 4.037058 -0.265572 -0.881575 28 6 0 6.333042 -0.185229 0.687651 29 6 0 5.244433 0.078436 -1.459384 30 6 0 6.401132 0.120786 -0.675780 31 6 0 7.651156 0.474105 -1.265736 32 1 0 -1.516324 -1.984645 1.025812 33 1 0 -0.338646 1.115815 1.145252 34 1 0 -1.705258 0.377028 1.998946 35 1 0 -0.101530 -2.047668 -1.677043 36 1 0 -1.756197 -2.607080 -1.386113 37 1 0 -0.393829 -3.444355 -0.632686 38 1 0 -1.026847 1.259189 -1.300700 39 1 0 -2.679458 0.074631 -2.539646 40 1 0 -5.971755 -1.258815 0.891612 41 1 0 -5.066904 -0.258272 -3.176693 42 1 0 -3.653768 1.967958 2.354790 43 1 0 3.073767 -1.158465 3.221049 44 1 0 -3.098779 4.356360 -1.001144 45 1 0 5.086013 -0.768635 2.306814 46 1 0 3.137333 -0.299914 -1.477248 47 1 0 7.227834 -0.154663 1.292041 48 1 0 5.298315 0.314960 -2.512154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724085 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941227 3.369802 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666642 3.075651 4.858862 7 N 5.852276 4.488352 6.283965 2.841157 1.350206 8 N 7.008617 4.511486 5.880372 4.799393 2.183562 9 N 9.328481 12.824432 15.686437 9.475152 11.222659 10 C 3.786655 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543393 2.883945 6.361709 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140888 6.358498 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290741 16 C 5.210182 1.351978 3.580559 3.719852 3.282646 17 C 6.197019 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251760 9.921526 4.310578 5.664832 19 C 6.520941 2.334078 2.340035 4.850408 4.315312 20 C 7.351554 4.101264 2.349997 4.127290 4.583629 21 C 5.785910 3.399344 5.780876 4.212634 1.338862 22 C 1.710312 5.996477 10.105913 5.029164 5.791543 23 C 7.462321 3.583561 1.340232 4.976946 4.846956 24 C 3.971400 7.626101 11.066792 5.110359 6.666136 25 C 6.972033 4.996950 6.157707 4.057076 2.083995 26 C 4.692374 8.702041 12.365273 6.453774 7.744235 27 C 4.963140 8.060633 11.000220 4.866783 6.836130 28 C 6.063412 9.975130 13.459812 7.382114 8.796695 29 C 6.277317 9.418879 12.211785 6.037339 8.005806 30 C 6.748412 10.301495 13.394081 7.206626 8.917390 31 C 8.171193 11.689840 14.646593 8.435490 10.172344 32 H 2.788439 2.392067 6.060897 3.296002 4.032905 33 H 3.236838 3.872038 7.397229 2.524694 2.072516 34 H 3.184707 2.297483 6.429555 3.339576 2.055346 35 H 4.386815 4.974422 6.910274 2.510474 5.181424 36 H 4.820693 3.960183 5.425541 3.092617 5.111944 37 H 3.909461 4.667610 7.042275 3.831247 5.900320 38 H 5.131447 4.526932 6.302760 0.971616 2.522105 39 H 6.390515 4.478960 4.486533 2.329451 3.892263 40 H 6.938972 2.573574 2.603272 5.817686 4.983150 41 H 8.298903 5.180632 2.589083 4.749571 5.408162 42 H 5.648180 2.990830 5.848373 4.863905 2.123796 43 H 2.442502 6.799935 11.062960 6.058422 6.586843 44 H 7.925258 5.990228 6.566740 4.655622 3.121582 45 H 4.421347 8.664807 12.603431 6.928531 7.922104 46 H 4.892420 7.452317 10.082086 3.978298 6.234459 47 H 6.760324 10.823924 14.448654 8.405947 9.670316 48 H 7.097914 9.901275 12.328169 6.218922 8.363553 6 7 8 9 10 6 N 0.000000 7 N 5.203998 0.000000 8 N 7.028560 2.251488 0.000000 9 N 7.589600 10.927237 13.014580 0.000000 10 C 3.206177 2.955332 4.401941 10.344232 0.000000 11 C 2.479798 4.452501 5.824846 10.010196 1.553487 12 C 3.578340 2.420361 3.594055 10.432431 1.543457 13 C 4.636142 3.281025 4.147216 11.760394 1.526419 14 C 2.980721 5.377093 6.881301 10.012147 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505337 4.074048 4.245547 12.877099 2.557947 17 C 5.434145 3.598444 4.517667 12.113628 2.540579 18 C 1.375804 6.064855 7.816855 6.845027 4.389813 19 C 6.826865 4.960196 4.705576 14.159936 3.846170 20 C 6.768936 4.565542 4.953564 13.457528 3.829731 21 C 6.083404 2.197314 1.321092 12.484036 3.520772 22 C 2.309352 6.452595 7.902837 7.752256 4.739259 23 C 7.345173 5.140465 5.021255 14.397383 4.310279 24 C 2.448507 6.838671 8.751082 5.378752 5.505901 25 C 6.509599 1.320303 1.352112 12.077584 4.057655 26 C 3.734550 7.966572 9.785682 4.820137 6.773433 27 C 2.820569 6.749368 8.844446 4.820504 5.594685 28 C 4.865308 8.866020 10.773648 3.501919 7.877855 29 C 4.202023 7.785929 9.923236 3.501742 6.886270 30 C 5.056061 8.788634 10.840585 2.586256 7.930871 31 C 6.448527 9.942073 12.019630 1.159566 9.250656 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018084 2.715260 4.196050 9.464978 2.150613 34 H 3.977915 3.295398 3.911182 11.034222 2.194112 35 H 2.727932 5.317470 7.084605 9.207683 2.809729 36 H 4.013362 5.452003 6.765718 10.959807 2.750795 37 H 3.219163 6.383883 7.831071 10.051016 3.485419 38 H 3.790167 2.022801 4.123733 9.716912 1.926986 39 H 5.191709 3.547282 4.890953 11.394978 2.708223 40 H 7.568750 5.763572 5.187659 15.010979 4.704393 41 H 7.498578 5.172763 5.592548 13.845911 4.699423 42 H 6.386904 3.221634 2.148621 13.041206 3.915791 43 H 3.348711 7.281883 8.626990 7.722459 5.747013 44 H 7.239643 2.096558 2.144267 12.325451 4.891234 45 H 4.094915 8.304061 9.957295 5.620079 7.044842 46 H 2.438958 6.065885 8.218753 5.636973 4.839030 47 H 5.828518 9.780657 11.619467 3.483780 8.844233 48 H 4.828578 7.985620 10.188058 3.483552 7.229960 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392205 3.573107 4.871413 18 C 3.659987 4.400771 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376884 22 C 3.901946 4.473706 6.137183 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919846 5.544361 6.993951 5.289877 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148108 6.641946 8.275852 6.581932 4.716047 27 C 5.193730 5.855691 7.017934 5.293083 4.109123 28 C 7.334759 7.787351 9.377854 7.640404 5.960100 29 C 6.552103 7.126210 8.283875 6.557448 5.490831 30 C 7.512355 8.003347 9.385764 7.633689 6.287964 31 C 8.884057 9.332872 10.683598 8.931559 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897204 2.125170 3.560945 4.885727 40 H 5.153930 5.039863 3.415770 5.640809 6.466018 41 H 5.587649 5.716915 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758300 6.230452 5.516814 43 H 4.933403 5.329790 7.130544 5.814567 3.485201 44 H 6.436095 4.443676 4.779939 7.212148 7.011184 45 H 6.334653 6.773614 8.533634 6.910589 4.843364 46 H 4.539867 5.300195 6.186416 4.506461 3.702115 47 H 8.272123 8.666242 10.353252 8.623463 6.853536 48 H 7.012095 7.590793 8.540819 6.864734 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743596 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410794 4.182205 6.836692 4.138302 4.804055 22 C 6.631749 7.218621 1.368577 7.985712 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888024 7.715269 1.466499 9.231353 9.083562 25 C 4.525766 4.135541 7.347482 5.119589 4.766154 26 C 9.090111 9.062557 2.502867 10.451033 10.430058 27 C 8.091964 7.500393 2.474436 9.379308 8.864614 28 C 10.282390 10.051941 3.768524 11.633246 11.429353 29 C 9.407830 8.663096 3.750575 10.676620 10.014311 30 C 10.429524 9.877746 4.258802 11.740443 11.245523 31 C 11.772404 11.092384 5.685471 13.067273 12.447988 32 H 2.762492 3.830866 4.305379 3.980726 4.797095 33 H 4.117814 4.453455 3.631102 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234474 5.202710 35 H 4.557751 3.782406 4.045057 5.572972 4.940524 36 H 3.381215 2.936676 5.318397 4.156162 3.786677 37 H 4.560060 4.568749 4.300786 5.513565 5.517195 38 H 3.949286 2.842456 4.895570 4.994728 4.151017 39 H 3.343303 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353322 4.695455 7.065949 4.017545 5.210536 43 H 7.544097 8.250255 2.210294 8.889744 9.512439 44 H 5.393295 4.648492 8.085402 5.858483 5.160686 45 H 9.206267 9.448592 2.733140 10.574182 10.794238 46 H 7.338455 6.552867 2.660271 8.577163 7.901412 47 H 11.206783 11.074440 4.640910 12.568387 12.452185 48 H 9.750457 8.750890 4.615153 10.960819 10.063840 21 22 23 24 25 21 C 0.000000 22 C 6.794422 0.000000 23 C 4.761446 8.801053 0.000000 24 C 7.896497 2.531827 9.738157 0.000000 25 C 2.087154 7.657225 5.202267 8.122696 0.000000 26 C 8.912072 3.017858 11.033336 1.399102 9.211232 27 C 8.141712 3.764940 9.692254 1.398724 8.032183 28 C 9.995434 4.397587 12.129768 2.417553 10.092163 29 C 9.312719 4.943826 10.918445 2.418304 9.024315 30 C 10.181264 5.202190 12.082157 2.792497 10.010644 31 C 11.436549 6.605410 13.347078 4.219186 11.123983 32 H 4.767348 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781005 6.088314 4.662167 3.880042 34 H 2.642331 4.406381 5.187466 5.937622 4.126722 35 H 6.316114 4.846484 5.701580 4.826161 6.494175 36 H 5.972459 5.788609 4.296659 6.344203 6.424803 37 H 6.863820 4.692734 5.909573 5.329495 7.510080 38 H 3.744416 5.590451 5.040291 5.599648 3.221452 39 H 4.668045 7.182965 3.362981 7.318968 4.213247 40 H 4.590019 8.502956 2.156413 9.959691 5.817715 41 H 5.635129 9.354002 2.137026 9.740804 5.273950 42 H 1.077115 6.822416 4.895925 8.238578 3.143566 43 H 7.510389 1.076282 9.768415 2.937890 8.441071 44 H 3.128030 8.504434 5.727309 8.732702 1.077061 45 H 9.000489 2.719289 11.276701 2.156617 9.517872 46 H 7.565493 4.027277 8.792220 2.139469 7.354022 47 H 10.826351 5.055453 13.115521 3.397027 10.980801 48 H 9.686576 5.882195 11.069683 3.398080 9.185828 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702921 5.016277 6.812748 6.247484 7.052010 34 H 6.926244 6.456356 8.163939 7.768360 8.540104 35 H 6.178318 4.575648 7.103814 5.757345 6.927433 36 H 7.654042 6.268894 8.694921 7.498413 8.630634 37 H 6.517147 5.458880 7.590519 6.699513 7.673563 38 H 6.893267 5.305063 7.759371 6.383440 7.540646 39 H 8.694854 6.926510 9.576437 7.997189 9.270018 40 H 11.122628 10.213083 12.353227 11.537690 12.547842 41 H 11.112819 9.388810 12.037328 10.458786 11.743683 42 H 9.189186 8.637796 10.351422 9.863884 10.662899 43 H 2.908259 4.307750 4.241246 5.305485 5.281394 44 H 9.824043 8.502748 10.603646 9.387215 10.406452 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370280 3.318742 0.000000 34 H 9.910099 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970889 2.478177 4.894819 4.821649 1.768291 38 H 8.713513 4.021779 2.544967 3.482257 3.454438 39 H 10.416526 4.278550 4.487977 4.651809 3.448760 40 H 13.901110 4.516161 6.118425 4.701613 6.455991 41 H 12.881661 5.766111 6.551622 6.204153 5.486877 42 H 11.964160 4.685929 3.630312 2.540546 6.708153 43 H 6.614304 5.154665 4.596286 5.166271 5.904616 44 H 11.432542 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834508 5.858951 6.894106 6.664657 46 H 4.584587 5.546183 4.578670 5.999405 3.685756 47 H 2.667728 8.937562 7.673804 8.976778 8.131329 48 H 2.667347 8.015279 6.767076 8.330901 5.952962 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609106 2.381027 0.000000 40 H 4.977628 6.181693 5.966464 4.938707 0.000000 41 H 4.436649 6.201671 4.705752 2.493301 4.286134 42 H 6.206941 6.988945 4.556937 5.337553 4.233912 43 H 6.830299 5.665755 6.565538 8.234423 9.341189 44 H 7.102128 8.264603 3.738329 4.569029 6.585339 45 H 7.989583 6.769697 7.381957 9.192487 11.158733 46 H 5.410911 4.803113 4.449985 5.924866 9.460786 47 H 9.690185 8.521525 8.767042 10.624916 13.251741 48 H 7.718318 7.075687 6.508983 7.981440 11.877579 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392881 7.468912 0.000000 44 H 5.468214 4.156292 9.291960 0.000000 45 H 11.550370 9.158331 2.244311 10.207790 0.000000 46 H 8.378506 8.120765 4.776520 7.797222 4.282076 47 H 13.082083 11.137514 4.688813 11.499868 2.448289 48 H 10.402307 10.322759 6.323703 9.440724 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900764 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012817647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614656177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000003339 -0.000001967 2 9 0.000000398 -0.000003328 -0.000000878 3 9 0.000000139 0.000000014 -0.000000516 4 8 -0.000000224 0.000001352 0.000000633 5 7 -0.000000560 -0.000001676 0.000003005 6 7 0.000000279 0.000000081 -0.000001301 7 7 -0.000000795 -0.000000201 0.000003924 8 7 -0.000001012 -0.000002282 0.000005078 9 7 -0.000000324 0.000004836 0.000000332 10 6 0.000000061 -0.000000277 -0.000000004 11 6 0.000000435 -0.000000616 -0.000001815 12 6 -0.000000204 -0.000001803 0.000001327 13 6 0.000000043 -0.000000222 -0.000000081 14 6 0.000000617 0.000001009 -0.000003103 15 6 0.000000552 -0.000000957 -0.000001809 16 6 0.000000177 -0.000001767 -0.000000464 17 6 -0.000000138 0.000001418 0.000000102 18 6 0.000000255 -0.000000666 -0.000001532 19 6 0.000000329 -0.000001698 -0.000000672 20 6 -0.000000139 0.000001505 0.000000015 21 6 -0.000000592 -0.000002882 0.000003681 22 6 0.000000545 -0.000002429 -0.000001622 23 6 0.000000051 -0.000000062 -0.000000411 24 6 0.000000202 0.000000497 -0.000000986 25 6 -0.000001050 -0.000000491 0.000005213 26 6 0.000000217 -0.000000185 -0.000001017 27 6 0.000000007 0.000002327 -0.000000609 28 6 0.000000105 0.000000945 -0.000000754 29 6 -0.000000125 0.000003428 -0.000000175 30 6 -0.000000036 0.000002773 -0.000000381 31 6 -0.000000543 0.000003820 0.000000208 32 1 0.000000631 -0.000001810 -0.000002384 33 1 -0.000000249 -0.000001632 0.000001645 34 1 0.000000043 -0.000003162 0.000000781 35 1 0.000000411 0.000002197 -0.000002580 36 1 0.000000594 0.000001335 -0.000003184 37 1 0.000000904 0.000000732 -0.000004421 38 1 -0.000000513 0.000001431 0.000001914 39 1 -0.000000266 0.000002614 0.000000464 40 1 0.000000416 -0.000002920 -0.000001020 41 1 -0.000000234 0.000002770 0.000000238 42 1 -0.000000368 -0.000004177 0.000003056 43 1 0.000000614 -0.000003403 -0.000001645 44 1 -0.000001373 0.000000436 0.000006204 45 1 0.000000398 -0.000001586 -0.000001338 46 1 -0.000000056 0.000002842 -0.000000539 47 1 0.000000123 0.000000379 -0.000000701 48 1 -0.000000350 0.000004833 0.000000092 ------------------------------------------------------------------- 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 0.000000212 RMS 0.000000042 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 3.18D-11 DEPred=-1.92D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.35978984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.197567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564371 2.599744 2 9 0 -3.557551 -0.955319 1.729924 3 9 0 -6.923242 -0.957192 -1.512708 4 8 0 -0.782805 0.323109 -1.210240 5 7 0 -2.190557 1.985936 0.815612 6 7 0 1.565213 -1.041312 0.233663 7 7 0 -1.982727 2.729273 -0.292230 8 7 0 -3.806404 3.454596 0.811086 9 7 0 8.667107 0.760870 -1.745555 10 6 0 -1.503992 -0.181533 -0.113306 11 6 0 -0.863006 -1.542940 0.272740 12 6 0 -1.380975 0.814010 1.059733 13 6 0 -2.968603 -0.394064 -0.487073 14 6 0 -0.774511 -2.470665 -0.935656 15 6 0 0.493459 -1.360918 0.887018 16 6 0 -3.929609 -0.773163 0.442975 17 6 0 -3.407210 -0.213253 -1.795953 18 6 0 2.658377 -0.932551 1.061914 19 6 0 -5.260544 -0.969108 0.133820 20 6 0 -4.733947 -0.399367 -2.159470 21 6 0 -3.286366 2.421581 1.449620 22 6 0 2.399051 -1.179714 2.382771 23 6 0 -5.637134 -0.774503 -1.182902 24 6 0 3.955790 -0.572925 0.480532 25 6 0 -2.976788 3.597029 -0.247052 26 6 0 5.120954 -0.528517 1.253778 27 6 0 4.037092 -0.265681 -0.881606 28 6 0 6.333033 -0.185146 0.687671 29 6 0 5.244471 0.078312 -1.459413 30 6 0 6.401149 0.120758 -0.675784 31 6 0 7.651178 0.474062 -1.265738 32 1 0 -1.516317 -1.984650 1.025791 33 1 0 -0.338656 1.115816 1.145271 34 1 0 -1.705266 0.377011 1.998954 35 1 0 -0.101525 -2.047632 -1.677065 36 1 0 -1.756190 -2.607053 -1.386143 37 1 0 -0.393819 -3.444333 -0.632726 38 1 0 -1.026853 1.259217 -1.300678 39 1 0 -2.679466 0.074677 -2.539639 40 1 0 -5.971751 -1.258848 0.891599 41 1 0 -5.066911 -0.258228 -3.176689 42 1 0 -3.653794 1.967919 2.354807 43 1 0 3.073763 -1.158450 3.221040 44 1 0 -3.098803 4.356371 -1.001090 45 1 0 5.085980 -0.768444 2.306852 46 1 0 3.137383 -0.300097 -1.477299 47 1 0 7.227808 -0.154502 1.292082 48 1 0 5.298374 0.314750 -2.512201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724080 4.673600 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941207 3.369810 6.039983 2.975035 0.000000 6 N 2.557699 5.337499 8.666646 3.075660 4.858879 7 N 5.852255 4.488362 6.283970 2.841158 1.350206 8 N 7.008599 4.511490 5.880355 4.799388 2.183563 9 N 9.328481 12.824450 15.686457 9.475180 11.222710 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543374 2.883949 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140881 6.358497 2.807247 4.993338 15 C 1.743265 4.157605 7.805712 2.977127 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282650 17 C 6.197014 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251760 9.921528 4.310580 5.664838 19 C 6.520935 2.334078 2.340035 4.850409 4.315315 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785893 3.399348 5.780862 4.212631 1.338862 22 C 1.710311 5.996471 10.105910 5.029156 5.791531 23 C 7.462316 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626106 11.066798 5.110369 6.666156 25 C 6.972013 4.996958 6.157703 4.057074 2.083995 26 C 4.692372 8.702030 12.365269 6.453760 7.744202 27 C 4.963144 8.060662 11.000245 4.866834 6.836222 28 C 6.063410 9.975124 13.459813 7.382109 8.796678 29 C 6.277319 9.418910 12.211813 6.037390 8.005899 30 C 6.748412 10.301508 13.394097 7.206649 8.917430 31 C 8.171193 11.689855 14.646611 8.435516 10.172390 32 H 2.788440 2.392062 6.060898 3.296001 4.032906 33 H 3.236816 3.872041 7.397228 2.524694 2.072516 34 H 3.184690 2.297486 6.429553 3.339575 2.055346 35 H 4.386820 4.974418 6.910275 2.510474 5.181425 36 H 4.820700 3.960176 5.425540 3.092616 5.111942 37 H 3.909476 4.667602 7.042273 3.831247 5.900320 38 H 5.131430 4.526936 6.302764 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892256 40 H 6.938966 2.573574 2.603271 5.817687 4.983155 41 H 8.298900 5.180632 2.589083 4.749572 5.408156 42 H 5.648166 2.990830 5.848353 4.863901 2.123796 43 H 2.442501 6.799927 11.062956 6.058413 6.586829 44 H 7.925238 5.990237 6.566738 4.655619 3.121582 45 H 4.421343 8.664779 12.603415 6.928496 7.922019 46 H 4.892426 7.452364 10.082124 3.978389 6.234608 47 H 6.760321 10.823908 14.448646 8.405929 9.670269 48 H 7.097918 9.901318 12.328208 6.218996 8.363689 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028576 2.251488 0.000000 9 N 7.589602 10.927293 13.014648 0.000000 10 C 3.206185 2.955333 4.401936 10.344255 0.000000 11 C 2.479799 4.452502 5.824842 10.010200 1.553488 12 C 3.578356 2.420361 3.594055 10.432469 1.543457 13 C 4.636149 3.281029 4.147205 11.760416 1.526419 14 C 2.980716 5.377094 6.881294 10.012138 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505341 4.074056 4.245543 12.877118 2.557947 17 C 5.434152 3.598443 4.517646 12.113653 2.540580 18 C 1.375804 6.064859 7.816865 6.845027 4.389816 19 C 6.826868 4.960204 4.705568 14.159955 3.846170 20 C 6.768943 4.565543 4.953541 13.457552 3.829731 21 C 6.083420 2.197314 1.321092 12.484095 3.520767 22 C 2.309352 6.452580 7.902828 7.752256 4.739252 23 C 7.345178 5.140469 5.021238 14.397404 4.310279 24 C 2.448508 6.838689 8.751106 5.378752 5.505911 25 C 6.509614 1.320303 1.352112 12.077649 4.057654 26 C 3.734554 7.966532 9.785648 4.820137 6.773421 27 C 2.820570 6.749469 8.844552 4.820504 5.594727 28 C 4.865311 8.865998 10.773632 3.501919 7.877851 29 C 4.202025 7.786033 9.923347 3.501742 6.886311 30 C 5.056064 8.788677 10.840637 2.586255 7.930890 31 C 6.448530 9.942124 12.019691 1.159567 9.250678 32 H 3.318611 4.916888 5.905590 10.905061 2.132821 33 H 3.018103 2.715258 4.196052 9.465021 2.150614 34 H 3.977929 3.295398 3.911182 11.034256 2.194112 35 H 2.727926 5.317473 7.084599 9.207675 2.809730 36 H 4.013357 5.452004 6.765707 10.959800 2.750793 37 H 3.219153 6.383885 7.831064 10.050995 3.485419 38 H 3.790177 2.022802 4.123730 9.716950 1.926986 39 H 5.191718 3.547277 4.890931 11.395005 2.708223 40 H 7.568753 5.763582 5.187655 15.010996 4.704393 41 H 7.498585 5.172761 5.592521 13.845936 4.699424 42 H 6.386920 3.221634 2.148621 13.041262 3.915786 43 H 3.348711 7.281865 8.626980 7.722457 5.747006 44 H 7.239657 2.096558 2.144267 12.325522 4.891233 45 H 4.094920 8.303967 9.957202 5.620078 7.044811 46 H 2.438957 6.066053 8.218918 5.636972 4.839101 47 H 5.828522 9.780602 11.619415 3.483780 8.844217 48 H 4.828578 7.985776 10.188222 3.483552 7.230019 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838852 4.483989 17 C 3.538437 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400777 5.861078 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850045 5.816302 20 C 4.712493 4.803953 2.431744 4.633047 6.126291 21 C 4.793240 2.523255 3.432144 5.994417 5.376886 22 C 3.901945 4.473696 6.137178 4.769697 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497124 24 C 4.919848 5.544378 6.993960 5.289873 3.574060 25 C 5.581895 3.464030 3.998312 6.491619 6.157108 26 C 6.148111 6.641921 8.275843 6.581950 4.716049 27 C 5.193733 5.855764 7.017969 5.293052 4.109125 28 C 7.334763 7.787340 9.377852 7.640417 5.960101 29 C 6.552106 7.126282 8.283911 6.557420 5.490833 30 C 7.512359 8.003379 9.385782 7.633682 6.287966 31 C 8.884061 9.332908 10.683619 8.931551 7.696392 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893252 4.193746 3.015160 35 H 2.153209 4.161256 3.517173 1.086993 2.720313 36 H 2.163795 4.222175 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676880 3.756186 3.736639 39 H 3.718291 3.897200 2.125170 3.560952 4.885731 40 H 5.153928 5.039864 3.415770 5.640804 6.466017 41 H 5.587653 5.716912 3.413998 5.323702 6.974765 42 H 4.944657 2.859096 3.758288 6.230445 5.516817 43 H 4.933402 5.329778 7.130538 5.814572 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011183 45 H 6.334657 6.773549 8.533609 6.910627 4.843367 46 H 4.539869 5.300314 6.186473 4.506402 3.702117 47 H 8.272127 8.666207 10.353240 8.623488 6.853538 48 H 7.012097 7.590894 8.540870 6.864689 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410790 4.182189 6.836702 4.138295 4.804037 22 C 6.631744 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888031 7.715279 1.466499 9.231359 9.083571 25 C 4.525769 4.135530 7.347488 5.119591 4.766144 26 C 9.090102 9.062552 2.502867 10.451025 10.430053 27 C 8.091994 7.500427 2.474437 9.379335 8.864645 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407861 8.663133 3.750576 10.676648 10.014344 30 C 10.429539 9.877766 4.258803 11.740457 11.245542 31 C 11.772421 11.092407 5.685472 13.067290 12.448010 32 H 2.762490 3.830869 4.305379 3.980724 4.797098 33 H 4.117815 4.453453 3.631110 5.440121 5.704005 34 H 2.948165 4.200756 4.651276 4.234473 5.202707 35 H 4.557749 3.782411 4.045055 5.572970 4.940529 36 H 3.381209 2.936680 5.318397 4.156157 3.786680 37 H 4.560055 4.568753 4.300786 5.513560 5.517198 38 H 3.949290 2.842458 4.895570 4.994733 4.151020 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353312 4.695437 7.065960 4.017531 5.210515 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393300 4.648482 8.085406 5.858487 5.160677 45 H 9.206243 9.448572 2.733141 10.574161 10.794221 46 H 7.338503 6.552922 2.660273 8.577206 7.901458 47 H 11.206770 11.074431 4.640910 12.568376 12.452178 48 H 9.750502 8.750942 4.615154 10.960860 10.063888 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761432 8.801050 0.000000 24 C 7.896520 2.531827 9.738164 0.000000 25 C 2.087154 7.657212 5.202263 8.122718 0.000000 26 C 8.912041 3.017854 11.033330 1.399103 9.211192 27 C 8.141807 3.764942 9.692281 1.398724 8.032291 28 C 9.995421 4.397584 12.129768 2.417553 10.092142 29 C 9.312818 4.943828 10.918474 2.418304 9.024428 30 C 10.181310 5.202190 12.082173 2.792497 10.010694 31 C 11.436602 6.605409 13.347097 4.219186 11.124042 32 H 4.767345 4.221306 4.829483 5.677520 5.908320 33 H 3.238309 3.780992 6.088313 4.662188 3.880042 34 H 2.642331 4.406373 5.187464 5.937638 4.126722 35 H 6.316110 4.846487 5.701580 4.826158 6.494173 36 H 5.972450 5.788613 4.296658 6.344200 6.424798 37 H 6.863815 4.692745 5.909572 5.329488 7.510077 38 H 3.744413 5.590438 5.040295 5.599660 3.221450 39 H 4.668027 7.182963 3.362981 7.318979 4.213231 40 H 4.590016 8.502951 2.156412 9.959696 5.817721 41 H 5.635109 9.354000 2.137026 9.740813 5.273935 42 H 1.077115 6.822412 4.895906 8.238602 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441056 44 H 3.128030 8.504419 5.727307 8.732722 1.077061 45 H 9.000405 2.719282 11.276683 2.156618 9.517773 46 H 7.565642 4.027282 8.792262 2.139469 7.354196 47 H 10.826305 5.055449 13.115513 3.397027 10.980743 48 H 9.686719 5.882198 11.069726 3.398080 9.185998 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702890 5.016366 6.812733 6.247568 7.052046 34 H 6.926222 6.456419 8.163929 7.768422 8.540132 35 H 6.178337 4.575615 7.103828 5.757316 6.927427 36 H 7.654058 6.268867 8.694934 7.498388 8.630629 37 H 6.517178 5.458823 7.590540 6.699460 7.673547 38 H 6.893241 5.305136 7.759358 6.383514 7.540676 39 H 8.694850 6.926548 9.576439 7.997230 9.270040 40 H 11.122620 10.213108 12.353224 11.537717 12.547855 41 H 11.112816 9.388840 12.037331 10.458819 11.743702 42 H 9.189160 8.637885 10.351412 9.863976 10.662943 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823999 8.502860 10.603622 9.387336 10.406504 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370320 3.318742 0.000000 34 H 9.910130 2.561287 1.772633 0.000000 35 H 8.162876 3.051399 4.246082 4.686577 0.000000 36 H 9.899816 2.502469 4.719874 4.512883 1.770736 37 H 8.970870 2.478176 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544965 3.482256 3.454439 39 H 10.416551 4.278555 4.487975 4.651806 3.448769 40 H 13.901125 4.516158 6.118426 4.701614 6.455987 41 H 12.881683 5.766115 6.551620 6.204149 5.486884 42 H 11.964211 4.685925 3.630316 2.540547 6.708149 43 H 6.614303 5.154664 4.596271 5.166261 5.904620 44 H 11.432605 6.842591 4.767229 5.174700 7.102948 45 H 4.570280 6.834516 5.858872 6.894047 6.664693 46 H 4.584586 5.546180 4.578813 5.999505 3.685690 47 H 2.667728 8.937566 7.673763 8.976747 8.131353 48 H 2.667347 8.015276 6.767194 8.330988 5.952916 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061808 4.609114 2.381027 0.000000 40 H 4.977622 6.181686 5.966469 4.938707 0.000000 41 H 4.436654 6.201677 4.705754 2.493301 4.286134 42 H 6.206930 6.988939 4.556934 5.337535 4.233903 43 H 6.830303 5.665766 6.565524 8.234420 9.341183 44 H 7.102123 8.264600 3.738327 4.569013 6.585347 45 H 7.989618 6.769764 7.381897 9.192468 11.158712 46 H 5.410861 4.803011 4.450114 5.924927 9.460825 47 H 9.690208 8.521566 8.767008 10.624909 13.251729 48 H 7.718278 7.075606 6.509094 7.981498 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127812 0.000000 43 H 10.392878 7.468907 0.000000 44 H 5.468199 4.156292 9.291943 0.000000 45 H 11.550356 9.158254 2.244295 10.207687 0.000000 46 H 8.378551 8.120900 4.776527 7.797402 4.282076 47 H 13.082079 11.137473 4.688804 11.499804 2.448288 48 H 10.402354 10.322889 6.323707 9.440907 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006203342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608041812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2686 1512. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 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 0.000000581 -0.000003007 -0.000001979 2 9 0.000000390 -0.000003344 -0.000000840 3 9 0.000000061 0.000000010 -0.000000559 4 8 -0.000000242 0.000001435 0.000000611 5 7 -0.000000752 -0.000001739 0.000003009 6 7 0.000000204 0.000000226 -0.000001349 7 7 -0.000000809 -0.000000197 0.000003960 8 7 -0.000000789 -0.000002060 0.000005273 9 7 -0.000000495 0.000004792 0.000000422 10 6 -0.000000005 -0.000000307 0.000000109 11 6 0.000000474 -0.000000704 -0.000001900 12 6 -0.000000050 -0.000001837 0.000001417 13 6 0.000000035 -0.000000212 -0.000000096 14 6 0.000000587 0.000001047 -0.000003058 15 6 0.000000560 -0.000001190 -0.000001839 16 6 0.000000335 -0.000001680 -0.000000560 17 6 -0.000000122 0.000001399 0.000000158 18 6 0.000000298 -0.000000545 -0.000001406 19 6 0.000000169 -0.000001706 -0.000000762 20 6 -0.000000073 0.000001508 -0.000000002 21 6 -0.000000550 -0.000003018 0.000003598 22 6 0.000000577 -0.000002708 -0.000001599 23 6 0.000000157 -0.000000069 -0.000000287 24 6 0.000000198 0.000000533 -0.000001008 25 6 -0.000001183 -0.000000593 0.000004989 26 6 0.000000192 -0.000000218 -0.000001006 27 6 -0.000000067 0.000002313 -0.000000497 28 6 0.000000039 0.000000884 -0.000000621 29 6 -0.000000225 0.000003449 -0.000000269 30 6 -0.000000167 0.000002737 -0.000000259 31 6 -0.000000017 0.000003960 -0.000000055 32 1 0.000000619 -0.000001806 -0.000002337 33 1 -0.000000240 -0.000001637 0.000001649 34 1 0.000000035 -0.000003162 0.000000774 35 1 0.000000396 0.000002195 -0.000002583 36 1 0.000000606 0.000001324 -0.000003192 37 1 0.000000914 0.000000721 -0.000004432 38 1 -0.000000503 0.000001440 0.000001868 39 1 -0.000000270 0.000002604 0.000000463 40 1 0.000000435 -0.000002915 -0.000001001 41 1 -0.000000242 0.000002761 0.000000246 42 1 -0.000000405 -0.000004206 0.000003005 43 1 0.000000597 -0.000003445 -0.000001701 44 1 -0.000001388 0.000000477 0.000006192 45 1 0.000000400 -0.000001619 -0.000001359 46 1 -0.000000098 0.000002872 -0.000000557 47 1 0.000000169 0.000000352 -0.000000708 48 1 -0.000000337 0.000004883 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 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 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.86D-11 DEPred=-3.20D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.93391335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 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D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D87 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07022 0.00000 0.00000 0.00003 0.00003 -3.07019 D90 0.07108 0.00000 0.00000 0.00003 0.00003 0.07110 D91 0.07336 0.00000 0.00000 0.00003 0.00003 0.07338 D92 -3.06853 0.00000 0.00000 0.00003 0.00003 -3.06851 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000144 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.256109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564378 2.599746 2 9 0 -3.557551 -0.955304 1.729927 3 9 0 -6.923244 -0.957192 -1.512702 4 8 0 -0.782804 0.323098 -1.210246 5 7 0 -2.190551 1.985937 0.815599 6 7 0 1.565210 -1.041311 0.233667 7 7 0 -1.982725 2.729266 -0.292249 8 7 0 -3.806387 3.454610 0.811079 9 7 0 8.667098 0.760893 -1.745551 10 6 0 -1.503991 -0.181538 -0.113309 11 6 0 -0.863007 -1.542944 0.272744 12 6 0 -1.380970 0.814010 1.059725 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774514 -2.470675 -0.935648 15 6 0 0.493457 -1.360922 0.887021 16 6 0 -3.929609 -0.773156 0.442978 17 6 0 -3.407210 -0.213266 -1.795955 18 6 0 2.658375 -0.932555 1.061918 19 6 0 -5.260545 -0.969100 0.133825 20 6 0 -4.733947 -0.399379 -2.159470 21 6 0 -3.286352 2.421594 1.449614 22 6 0 2.399051 -1.179725 2.382774 23 6 0 -5.637135 -0.774504 -1.182898 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976781 3.597028 -0.247068 26 6 0 5.120958 -0.528550 1.253773 27 6 0 4.037080 -0.265641 -0.881594 28 6 0 6.333035 -0.185173 0.687666 29 6 0 5.244458 0.078357 -1.459402 30 6 0 6.401143 0.120770 -0.675781 31 6 0 7.651170 0.474080 -1.265734 32 1 0 -1.516320 -1.984649 1.025797 33 1 0 -0.338651 1.115815 1.145260 34 1 0 -1.705260 0.377017 1.998949 35 1 0 -0.101529 -2.047646 -1.677060 36 1 0 -1.756194 -2.607065 -1.386133 37 1 0 -0.393823 -3.444342 -0.632714 38 1 0 -1.026853 1.259205 -1.300690 39 1 0 -2.679465 0.074656 -2.539643 40 1 0 -5.971752 -1.258832 0.891607 41 1 0 -5.066911 -0.258248 -3.176690 42 1 0 -3.653775 1.967939 2.354806 43 1 0 3.073764 -1.158464 3.221042 44 1 0 -3.098796 4.356367 -1.001110 45 1 0 5.085990 -0.768510 2.306840 46 1 0 3.137366 -0.300032 -1.477281 47 1 0 7.227816 -0.154556 1.292070 48 1 0 5.298354 0.314826 -2.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518641 4.240064 6.279779 0.000000 5 N 4.941214 3.369805 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666645 3.075657 4.858870 7 N 5.852264 4.488355 6.283964 2.841157 1.350206 8 N 7.008604 4.511490 5.880371 4.799393 2.183562 9 N 9.328481 12.824442 15.686452 9.475171 11.222690 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384912 3.809208 12 C 3.543381 2.883946 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251758 9.921527 4.310580 5.664835 19 C 6.520935 2.334078 2.340035 4.850408 4.315312 20 C 7.351550 4.101265 2.349997 4.127290 4.583626 21 C 5.785897 3.399347 5.780874 4.212635 1.338861 22 C 1.710311 5.996472 10.105911 5.029162 5.791537 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066796 5.110366 6.666147 25 C 6.972021 4.996953 6.157705 4.057076 2.083995 26 C 4.692372 8.702031 12.365270 6.453766 7.744211 27 C 4.963142 8.060651 11.000238 4.866817 6.836187 28 C 6.063410 9.975124 13.459813 7.382112 8.796682 29 C 6.277319 9.418898 12.211805 6.037373 8.005864 30 C 6.748412 10.301502 13.394093 7.206642 8.917414 31 C 8.171194 11.689848 14.646607 8.435508 10.172371 32 H 2.788438 2.392064 6.060897 3.296001 4.032905 33 H 3.236826 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910275 2.510474 5.181424 36 H 4.820696 3.960181 5.425542 3.092617 5.111943 37 H 3.909469 4.667607 7.042275 3.831247 5.900320 38 H 5.131439 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938966 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408159 42 H 5.648168 2.990833 5.848371 4.863905 2.123795 43 H 2.442501 6.799929 11.062957 6.058420 6.586837 44 H 7.925247 5.990231 6.566737 4.655622 3.121582 45 H 4.421344 8.664786 12.603420 6.928509 7.922047 46 H 4.892424 7.452347 10.082112 3.978358 6.234553 47 H 6.760322 10.823911 14.448649 8.405937 9.670283 48 H 7.097916 9.901302 12.328197 6.218970 8.363638 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927274 13.014618 0.000000 10 C 3.206181 2.955332 4.401942 10.344247 0.000000 11 C 2.479799 4.452501 5.824846 10.010199 1.553488 12 C 3.578347 2.420361 3.594055 10.432453 1.543457 13 C 4.636146 3.281024 4.147216 11.760409 1.526419 14 C 2.980719 5.377092 6.881301 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074049 4.245549 12.877111 2.557947 17 C 5.434150 3.598442 4.517663 12.113646 2.540579 18 C 1.375804 6.064858 7.816858 6.845027 4.389815 19 C 6.826867 4.960197 4.705577 14.159949 3.846170 20 C 6.768941 4.565540 4.953560 13.457546 3.829731 21 C 6.083411 2.197314 1.321092 12.484068 3.520772 22 C 2.309352 6.452590 7.902831 7.752256 4.739256 23 C 7.345176 5.140464 5.021254 14.397399 4.310279 24 C 2.448508 6.838683 8.751093 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077625 4.057655 26 C 3.734553 7.966546 9.785654 4.820137 6.773424 27 C 2.820569 6.749433 8.844511 4.820504 5.594712 28 C 4.865310 8.866006 10.773631 3.501919 7.877852 29 C 4.202024 7.785997 9.923304 3.501742 6.886296 30 C 5.056063 8.788662 10.840613 2.586256 7.930883 31 C 6.448529 9.942106 12.019664 1.159566 9.250670 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018092 2.715260 4.196049 9.465002 2.150613 34 H 3.977921 3.295398 3.911182 11.034240 2.194112 35 H 2.727930 5.317470 7.084605 9.207681 2.809729 36 H 4.013360 5.452002 6.765718 10.959805 2.750794 37 H 3.219158 6.383883 7.831071 10.051004 3.485419 38 H 3.790174 2.022801 4.123734 9.716939 1.926986 39 H 5.191714 3.547278 4.890949 11.394998 2.708223 40 H 7.568752 5.763573 5.187661 15.010990 4.704393 41 H 7.498583 5.172759 5.592543 13.845931 4.699424 42 H 6.386911 3.221634 2.148621 13.041235 3.915791 43 H 3.348711 7.281877 8.626983 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325497 4.891234 45 H 4.094918 8.304001 9.957228 5.620078 7.044821 46 H 2.438957 6.065994 8.218858 5.636973 4.839076 47 H 5.828521 9.780622 11.619426 3.483780 8.844222 48 H 4.828578 7.985721 10.188161 3.483552 7.229998 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432152 5.994422 5.376885 22 C 3.901945 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544369 6.993957 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148110 6.641927 8.275845 6.581945 4.716048 27 C 5.193732 5.855735 7.017957 5.293065 4.109124 28 C 7.334762 7.787341 9.377852 7.640414 5.960101 29 C 6.552105 7.126254 8.283899 6.557432 5.490832 30 C 7.512358 8.003365 9.385776 7.633687 6.287965 31 C 8.884060 9.332892 10.683612 8.931556 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944661 2.859096 3.758299 6.230452 5.516815 43 H 4.933402 5.329785 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334656 6.773569 8.533617 6.910615 4.843366 46 H 4.539868 5.300269 6.186454 4.506425 3.702116 47 H 8.272126 8.666216 10.353244 8.623481 6.853537 48 H 7.012097 7.590856 8.540853 6.864707 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410795 4.182202 6.836695 4.138302 4.804051 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083569 25 C 4.525766 4.135537 7.347486 5.119589 4.766150 26 C 9.090104 9.062554 2.502867 10.451027 10.430055 27 C 8.091984 7.500416 2.474437 9.379326 8.864635 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407850 8.663121 3.750576 10.676639 10.014334 30 C 10.429533 9.877760 4.258803 11.740453 11.245537 31 C 11.772415 11.092400 5.685472 13.067284 12.448005 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651271 4.234473 5.202709 35 H 4.557750 3.782408 4.045058 5.572971 4.940526 36 H 3.381213 2.936678 5.318398 4.156161 3.786679 37 H 4.560059 4.568751 4.300786 5.513564 5.517197 38 H 3.949287 2.842456 4.895573 4.994729 4.151018 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353323 4.695452 7.065951 4.017544 5.210533 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393296 4.648488 8.085406 5.858484 5.160682 45 H 9.206249 9.448580 2.733140 10.574167 10.794227 46 H 7.338486 6.552904 2.660272 8.577192 7.901444 47 H 11.206773 11.074435 4.640910 12.568379 12.452182 48 H 9.750487 8.750926 4.615154 10.960847 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761443 8.801051 0.000000 24 C 7.896507 2.531827 9.738162 0.000000 25 C 2.087154 7.657219 5.202265 8.122709 0.000000 26 C 8.912045 3.017855 11.033332 1.399103 9.211205 27 C 8.141770 3.764941 9.692273 1.398723 8.032252 28 C 9.995419 4.397585 12.129769 2.417553 10.092148 29 C 9.312779 4.943827 10.918465 2.418304 9.024387 30 C 10.181289 5.202190 12.082169 2.792497 10.010675 31 C 11.436578 6.605410 13.347092 4.219186 11.124020 32 H 4.767348 4.221305 4.829482 5.677520 5.908320 33 H 3.238306 3.780999 6.088313 4.662177 3.880042 34 H 2.642331 4.406375 5.187465 5.937628 4.126721 35 H 6.316114 4.846487 5.701580 4.826162 6.494174 36 H 5.972458 5.788611 4.296660 6.344203 6.424802 37 H 6.863819 4.692739 5.909573 5.329491 7.510079 38 H 3.744417 5.590447 5.040292 5.599658 3.221452 39 H 4.668041 7.182965 3.362981 7.318976 4.213241 40 H 4.590020 8.502951 2.156413 9.959693 5.817716 41 H 5.635125 9.354001 2.137026 9.740811 5.273944 42 H 1.077114 6.822410 4.895923 8.238587 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441065 44 H 3.128030 8.504428 5.727307 8.732715 1.077061 45 H 9.000427 2.719284 11.276688 2.156618 9.517806 46 H 7.565587 4.027281 8.792249 2.139469 7.354134 47 H 10.826314 5.055450 13.115516 3.397027 10.980761 48 H 9.686665 5.882197 11.069713 3.398080 9.185938 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702897 5.016331 6.812735 6.247535 7.052030 34 H 6.926225 6.456393 8.163928 7.768396 8.540118 35 H 6.178333 4.575630 7.103826 5.757329 6.927433 36 H 7.654054 6.268879 8.694932 7.498399 8.630633 37 H 6.517168 5.458844 7.590534 6.699480 7.673554 38 H 6.893252 5.305112 7.759365 6.383489 7.540667 39 H 8.694852 6.926536 9.576439 7.997218 9.270035 40 H 11.122621 10.213099 12.353224 11.537708 12.547850 41 H 11.112818 9.388832 12.037332 10.458810 11.743698 42 H 9.189161 8.637848 10.351407 9.863938 10.662920 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824014 8.502821 10.603630 9.387294 10.406486 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370302 3.318742 0.000000 34 H 9.910115 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894820 4.821650 1.768291 38 H 8.713537 4.021779 2.544967 3.482257 3.454438 39 H 10.416545 4.278552 4.487976 4.651808 3.448764 40 H 13.901120 4.516159 6.118425 4.701613 6.455989 41 H 12.881678 5.766112 6.551621 6.204151 5.486880 42 H 11.964185 4.685929 3.630312 2.540547 6.708153 43 H 6.614303 5.154663 4.596280 5.166264 5.904619 44 H 11.432583 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834513 5.858897 6.894063 6.664683 46 H 4.584586 5.546181 4.578759 5.999467 3.685717 47 H 2.667728 8.937564 7.673774 8.976753 8.131348 48 H 2.667347 8.015277 6.767148 8.330954 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061804 4.609109 2.381026 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206940 6.988945 4.556938 5.337550 4.233913 43 H 6.830300 5.665759 6.565535 8.234423 9.341184 44 H 7.102127 8.264602 3.738329 4.569023 6.585341 45 H 7.989607 6.769741 7.381920 9.192476 11.158717 46 H 5.410882 4.803048 4.450070 5.924907 9.460812 47 H 9.690201 8.521552 8.767022 10.624913 13.251732 48 H 7.718295 7.075636 6.509056 7.981480 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392880 7.468905 0.000000 44 H 5.468208 4.156292 9.291954 0.000000 45 H 11.550362 9.158272 2.244300 10.207723 0.000000 46 H 8.378538 8.120849 4.776525 7.797339 4.282076 47 H 13.082082 11.137478 4.688807 11.499826 2.448288 48 H 10.402341 10.322838 6.323706 9.440843 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008100255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609938799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000830 -0.000003343 -0.000002165 2 9 0.000000395 -0.000003339 -0.000000832 3 9 0.000000093 0.000000006 -0.000000524 4 8 -0.000000222 0.000001373 0.000000638 5 7 -0.000000389 -0.000001680 0.000002898 6 7 0.000000279 0.000000107 -0.000001629 7 7 -0.000001080 -0.000000346 0.000003941 8 7 -0.000001308 -0.000002361 0.000004821 9 7 -0.000000356 0.000004831 0.000000346 10 6 -0.000000030 -0.000000276 0.000000026 11 6 0.000000451 -0.000000589 -0.000001868 12 6 -0.000000219 -0.000001796 0.000001336 13 6 0.000000005 -0.000000229 -0.000000187 14 6 0.000000600 0.000001012 -0.000003094 15 6 0.000000182 -0.000001032 -0.000001503 16 6 0.000000274 -0.000001729 -0.000000562 17 6 -0.000000101 0.000001401 0.000000214 18 6 0.000000483 -0.000000763 -0.000001008 19 6 0.000000284 -0.000001713 -0.000000644 20 6 -0.000000085 0.000001515 0.000000017 21 6 -0.000000421 -0.000002826 0.000003760 22 6 0.000000408 -0.000002372 -0.000001625 23 6 0.000000083 -0.000000052 -0.000000439 24 6 0.000000216 0.000000485 -0.000000978 25 6 -0.000000719 -0.000000283 0.000005375 26 6 0.000000362 -0.000000166 -0.000001004 27 6 0.000000001 0.000002354 -0.000000713 28 6 0.000000079 0.000000943 -0.000000811 29 6 -0.000000021 0.000003456 -0.000000189 30 6 -0.000000069 0.000002749 -0.000000276 31 6 -0.000000520 0.000003820 0.000000197 32 1 0.000000662 -0.000001810 -0.000002396 33 1 -0.000000262 -0.000001628 0.000001648 34 1 0.000000061 -0.000003157 0.000000780 35 1 0.000000419 0.000002198 -0.000002595 36 1 0.000000606 0.000001338 -0.000003179 37 1 0.000000911 0.000000719 -0.000004419 38 1 -0.000000504 0.000001426 0.000001909 39 1 -0.000000295 0.000002604 0.000000477 40 1 0.000000400 -0.000002925 -0.000001011 41 1 -0.000000241 0.000002767 0.000000237 42 1 -0.000000400 -0.000004204 0.000003125 43 1 0.000000559 -0.000003390 -0.000001747 44 1 -0.000001399 0.000000431 0.000006208 45 1 0.000000383 -0.000001591 -0.000001346 46 1 -0.000000106 0.000002850 -0.000000568 47 1 0.000000085 0.000000371 -0.000000729 48 1 -0.000000361 0.000004845 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000238 RMS 0.000000051 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.86D-11 DEPred=-7.26D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.27101729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 -0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 -0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 -0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 -0.00000 0.00000 -0.00001 -0.00001 1.97098 D14 -2.23642 -0.00000 0.00000 -0.00001 -0.00001 -2.23644 D15 -0.16929 -0.00000 0.00000 -0.00001 -0.00001 -0.16930 D16 -0.02083 0.00000 0.00000 0.00000 0.00000 -0.02083 D17 3.12723 -0.00000 0.00000 0.00000 0.00000 3.12723 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 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1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04003 D49 0.10125 -0.00000 0.00000 -0.00001 -0.00001 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95816 D52 -0.93773 -0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 -0.00000 0.00000 -0.00001 -0.00001 2.20354 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04235 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 -0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84478 D64 -1.29077 -0.00000 0.00000 -0.00001 -0.00001 -1.29079 D65 -2.27493 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0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13945 D87 -3.13989 0.00000 0.00000 0.00001 0.00001 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07019 -0.00000 0.00000 -0.00006 -0.00006 -3.07025 D90 0.07110 -0.00000 0.00000 -0.00005 -0.00005 0.07105 D91 0.07338 -0.00000 0.00000 -0.00006 -0.00006 0.07333 D92 -3.06851 -0.00000 0.00000 -0.00006 -0.00006 -3.06857 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 0.00000 -0.00001 -0.00001 0.00737 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00001 0.00001 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000282 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.972756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564365 2.599740 2 9 0 -3.557551 -0.955331 1.729920 3 9 0 -6.923242 -0.957192 -1.512712 4 8 0 -0.782807 0.323118 -1.210236 5 7 0 -2.190563 1.985935 0.815621 6 7 0 1.565214 -1.041311 0.233659 7 7 0 -1.982733 2.729277 -0.292217 8 7 0 -3.806414 3.454591 0.811099 9 7 0 8.667116 0.760850 -1.745556 10 6 0 -1.503994 -0.181530 -0.113305 11 6 0 -0.863005 -1.542937 0.272735 12 6 0 -1.380979 0.814008 1.059738 13 6 0 -2.968604 -0.394062 -0.487073 14 6 0 -0.774509 -2.470657 -0.935665 15 6 0 0.493460 -1.360916 0.887013 16 6 0 -3.929609 -0.773168 0.442973 17 6 0 -3.407211 -0.213244 -1.795952 18 6 0 2.658378 -0.932548 1.061911 19 6 0 -5.260543 -0.969115 0.133816 20 6 0 -4.733948 -0.399358 -2.159470 21 6 0 -3.286374 2.421574 1.449630 22 6 0 2.399050 -1.179708 2.382768 23 6 0 -5.637134 -0.774502 -1.182905 24 6 0 3.955793 -0.572925 0.480529 25 6 0 -2.976795 3.597032 -0.247036 26 6 0 5.120950 -0.528483 1.253784 27 6 0 4.037103 -0.265719 -0.881616 28 6 0 6.333030 -0.185116 0.687677 29 6 0 5.244484 0.078268 -1.459424 30 6 0 6.401155 0.120748 -0.675786 31 6 0 7.651186 0.474046 -1.265739 32 1 0 -1.516315 -1.984652 1.025784 33 1 0 -0.338661 1.115816 1.145278 34 1 0 -1.705269 0.377005 1.998958 35 1 0 -0.101525 -2.047619 -1.677074 36 1 0 -1.756188 -2.607045 -1.386151 37 1 0 -0.393814 -3.444326 -0.632740 38 1 0 -1.026856 1.259227 -1.300670 39 1 0 -2.679468 0.074692 -2.539636 40 1 0 -5.971750 -1.258861 0.891593 41 1 0 -5.066912 -0.258214 -3.176689 42 1 0 -3.653803 1.967907 2.354813 43 1 0 3.073762 -1.158446 3.221038 44 1 0 -3.098809 4.356377 -1.001070 45 1 0 5.085969 -0.768377 2.306865 46 1 0 3.137400 -0.300160 -1.477317 47 1 0 7.227799 -0.154446 1.292095 48 1 0 5.298393 0.314677 -2.512218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724079 4.673600 0.000000 4 O 4.518631 4.240065 6.279780 0.000000 5 N 4.941200 3.369813 6.039982 2.975035 0.000000 6 N 2.557699 5.337500 8.666647 3.075663 4.858885 7 N 5.852248 4.488365 6.283971 2.841158 1.350206 8 N 7.008593 4.511493 5.880352 4.799387 2.183563 9 N 9.328481 12.824456 15.686464 9.475190 11.222729 10 C 3.786641 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543368 2.883950 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411435 2.822542 14 C 3.954068 4.140879 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805712 2.977126 4.290744 16 C 5.210171 1.351978 3.580559 3.719853 3.282651 17 C 6.197012 3.606254 3.605018 2.741942 3.624491 18 C 2.533469 6.251761 9.921529 4.310580 5.664841 19 C 6.520933 2.334078 2.340035 4.850409 4.315316 20 C 7.351548 4.101265 2.349997 4.127291 4.583623 21 C 5.785887 3.399351 5.780859 4.212630 1.338862 22 C 1.710311 5.996470 10.105910 5.029153 5.791528 23 C 7.462314 3.583561 1.340232 4.976948 4.846954 24 C 3.971400 7.626109 11.066800 5.110373 6.666164 25 C 6.972006 4.996963 6.157705 4.057074 2.083995 26 C 4.692372 8.702027 12.365268 6.453756 7.744191 27 C 4.963144 8.060673 11.000253 4.866852 6.836255 28 C 6.063410 9.975123 13.459813 7.382108 8.796674 29 C 6.277320 9.418920 12.211822 6.037407 8.005932 30 C 6.748413 10.301514 13.394101 7.206656 8.917446 31 C 8.171194 11.689861 14.646617 8.435526 10.172408 32 H 2.788440 2.392060 6.060899 3.296001 4.032906 33 H 3.236808 3.872041 7.397228 2.524694 2.072516 34 H 3.184684 2.297487 6.429552 3.339575 2.055346 35 H 4.386823 4.974416 6.910273 2.510474 5.181425 36 H 4.820702 3.960172 5.425539 3.092617 5.111942 37 H 3.909481 4.667599 7.042273 3.831247 5.900320 38 H 5.131424 4.526937 6.302765 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329452 3.892252 40 H 6.938964 2.573574 2.603272 5.817687 4.983156 41 H 8.298898 5.180632 2.589083 4.749572 5.408153 42 H 5.648161 2.990832 5.848349 4.863900 2.123796 43 H 2.442501 6.799926 11.062955 6.058411 6.586826 44 H 7.925230 5.990241 6.566740 4.655620 3.121582 45 H 4.421343 8.664770 12.603411 6.928484 7.921992 46 H 4.892428 7.452381 10.082136 3.978420 6.234660 47 H 6.760320 10.823903 14.448644 8.405923 9.670254 48 H 7.097919 9.901333 12.328221 6.219021 8.363736 6 7 8 9 10 6 N 0.000000 7 N 5.204019 0.000000 8 N 7.028582 2.251488 0.000000 9 N 7.589603 10.927314 13.014672 0.000000 10 C 3.206189 2.955334 4.401936 10.344264 0.000000 11 C 2.479799 4.452502 5.824842 10.010201 1.553488 12 C 3.578362 2.420360 3.594055 10.432484 1.543457 13 C 4.636151 3.281029 4.147204 11.760424 1.526419 14 C 2.980714 5.377094 6.881293 10.012134 2.539395 15 C 1.295252 4.924611 6.456298 8.845392 2.526145 16 C 5.505343 4.074058 4.245543 12.877125 2.557947 17 C 5.434155 3.598442 4.517642 12.113661 2.540580 18 C 1.375804 6.064861 7.816868 6.845028 4.389818 19 C 6.826870 4.960206 4.705568 14.159961 3.846170 20 C 6.768945 4.565542 4.953537 13.457560 3.829731 21 C 6.083426 2.197314 1.321092 12.484116 3.520767 22 C 2.309352 6.452576 7.902826 7.752256 4.739251 23 C 7.345179 5.140470 5.021236 14.397411 4.310279 24 C 2.448509 6.838696 8.751115 5.378752 5.505915 25 C 6.509619 1.320303 1.352112 12.077672 4.057654 26 C 3.734555 7.966519 9.785636 4.820137 6.773417 27 C 2.820570 6.749505 8.844588 4.820504 5.594742 28 C 4.865313 8.865991 10.773626 3.501918 7.877850 29 C 4.202025 7.786071 9.923386 3.501742 6.886326 30 C 5.056065 8.788693 10.840655 2.586255 7.930897 31 C 6.448531 9.942143 12.019713 1.159567 9.250686 32 H 3.318611 4.916889 5.905591 10.905062 2.132821 33 H 3.018110 2.715257 4.196052 9.465038 2.150614 34 H 3.977935 3.295398 3.911182 11.034269 2.194112 35 H 2.727925 5.317472 7.084598 9.207673 2.809729 36 H 4.013356 5.452004 6.765705 10.959798 2.750793 37 H 3.219149 6.383885 7.831063 10.050986 3.485419 38 H 3.790180 2.022802 4.123729 9.716964 1.926986 39 H 5.191720 3.547274 4.890925 11.395014 2.708223 40 H 7.568754 5.763584 5.187657 15.011002 4.704393 41 H 7.498587 5.172759 5.592515 13.845943 4.699424 42 H 6.386926 3.221634 2.148621 13.041283 3.915784 43 H 3.348711 7.281860 8.626977 7.722458 5.747004 44 H 7.239662 2.096558 2.144267 12.325546 4.891234 45 H 4.094922 8.303936 9.957170 5.620077 7.044801 46 H 2.438957 6.066112 8.218975 5.636972 4.839125 47 H 5.828523 9.780584 11.619396 3.483780 8.844212 48 H 4.828578 7.985831 10.188278 3.483552 7.230039 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838850 4.483989 17 C 3.538438 3.649086 1.392205 3.573112 4.871416 18 C 3.659987 4.400781 5.861079 4.259202 2.213811 19 C 4.436994 4.368967 2.443190 4.850044 5.816302 20 C 4.712494 4.803952 2.431744 4.633048 6.126291 21 C 4.793240 2.523255 3.432142 5.994416 5.376887 22 C 3.901945 4.473694 6.137177 4.769699 2.429279 23 C 5.049920 5.066326 2.783876 5.155889 6.497124 24 C 4.919849 5.544385 6.993963 5.289872 3.574061 25 C 5.581895 3.464031 3.998314 6.491619 6.157108 26 C 6.148112 6.641914 8.275840 6.581957 4.716050 27 C 5.193733 5.855790 7.017981 5.293041 4.109126 28 C 7.334764 7.787337 9.377851 7.640422 5.960102 29 C 6.552107 7.126308 8.283923 6.557410 5.490834 30 C 7.512360 8.003391 9.385788 7.633680 6.287967 31 C 8.884062 9.332921 10.683626 8.931548 7.696393 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015162 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427993 2.676880 3.756187 3.736638 39 H 3.718293 3.897199 2.125170 3.560954 4.885731 40 H 5.153927 5.039865 3.415770 5.640802 6.466017 41 H 5.587654 5.716911 3.413998 5.323703 6.974766 42 H 4.944657 2.859096 3.758286 6.230444 5.516818 43 H 4.933402 5.329776 7.130537 5.814574 3.485201 44 H 6.436095 4.443675 4.779939 7.212146 7.011184 45 H 6.334660 6.773528 8.533601 6.910641 4.843369 46 H 4.539869 5.300355 6.186492 4.506381 3.702118 47 H 8.272129 8.666197 10.353236 8.623496 6.853539 48 H 7.012098 7.590930 8.540888 6.864673 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743601 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410790 4.182185 6.836705 4.138294 4.804033 22 C 6.631743 7.218617 1.368577 7.985706 8.492381 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888034 7.715282 1.466499 9.231361 9.083574 25 C 4.525772 4.135529 7.347490 5.119595 4.766144 26 C 9.090099 9.062549 2.502867 10.451023 10.430052 27 C 8.092005 7.500439 2.474438 9.379344 8.864654 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407872 8.663145 3.750577 10.676658 10.014355 30 C 10.429544 9.877772 4.258803 11.740463 11.245547 31 C 11.772428 11.092414 5.685472 13.067296 12.448017 32 H 2.762490 3.830871 4.305379 3.980724 4.797099 33 H 4.117815 4.453452 3.631114 5.440121 5.704004 34 H 2.948165 4.200755 4.651280 4.234473 5.202706 35 H 4.557746 3.782410 4.045057 5.572967 4.940527 36 H 3.381207 2.936682 5.318397 4.156155 3.786681 37 H 4.560053 4.568754 4.300784 5.513559 5.517199 38 H 3.949291 2.842458 4.895571 4.994734 4.151020 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353311 4.695432 7.065965 4.017529 5.210510 43 H 7.544090 8.250249 2.210294 8.889737 9.512434 44 H 5.393303 4.648482 8.085408 5.858492 5.160677 45 H 9.206235 9.448566 2.733141 10.574155 10.794215 46 H 7.338519 6.552940 2.660274 8.577220 7.901474 47 H 11.206766 11.074428 4.640910 12.568373 12.452176 48 H 9.750517 8.750959 4.615155 10.960874 10.063903 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761429 8.801049 0.000000 24 C 7.896529 2.531827 9.738167 0.000000 25 C 2.087154 7.657208 5.202265 8.122725 0.000000 26 C 8.912031 3.017853 11.033329 1.399103 9.211178 27 C 8.141840 3.764944 9.692290 1.398724 8.032328 28 C 9.995416 4.397584 12.129768 2.417553 10.092134 29 C 9.312853 4.943829 10.918484 2.418305 9.024468 30 C 10.181327 5.202190 12.082179 2.792498 10.010710 31 C 11.436621 6.605410 13.347103 4.219186 11.124063 32 H 4.767345 4.221306 4.829484 5.677521 5.908322 33 H 3.238309 3.780989 6.088313 4.662196 3.880041 34 H 2.642332 4.406371 5.187463 5.937644 4.126722 35 H 6.316109 4.846490 5.701578 4.826158 6.494172 36 H 5.972448 5.788614 4.296657 6.344200 6.424799 37 H 6.863814 4.692747 5.909572 5.329484 7.510078 38 H 3.744412 5.590434 5.040296 5.599664 3.221450 39 H 4.668022 7.182962 3.362981 7.318982 4.213229 40 H 4.590017 8.502951 2.156412 9.959698 5.817725 41 H 5.635104 9.353999 2.137026 9.740815 5.273933 42 H 1.077115 6.822411 4.895902 8.238611 3.143566 43 H 7.510377 1.076282 9.768410 2.937890 8.441051 44 H 3.128030 8.504414 5.727309 8.732730 1.077061 45 H 9.000376 2.719280 11.276678 2.156618 9.517739 46 H 7.565694 4.027285 8.792276 2.139469 7.354256 47 H 10.826290 5.055448 13.115510 3.397027 10.980722 48 H 9.686769 5.882199 11.069740 3.398080 9.186057 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118280 8.060078 7.492684 8.367459 33 H 5.702880 5.016398 6.812730 6.247599 7.052060 34 H 6.926215 6.456442 8.163926 7.768444 8.540143 35 H 6.178345 4.575605 7.103834 5.757307 6.927427 36 H 7.654065 6.268859 8.694939 7.498380 8.630627 37 H 6.517188 5.458801 7.590546 6.699439 7.673540 38 H 6.893233 5.305162 7.759354 6.383539 7.540687 39 H 8.694848 6.926560 9.576438 7.997243 9.270047 40 H 11.122618 10.213116 12.353223 11.537726 12.547860 41 H 11.112815 9.388849 12.037331 10.458829 11.743708 42 H 9.189152 8.637916 10.351410 9.864008 10.662960 43 H 2.908250 4.307755 4.241240 5.305489 5.281393 44 H 9.823984 8.502898 10.603614 9.387377 10.406521 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370336 3.318742 0.000000 34 H 9.910142 2.561287 1.772633 0.000000 35 H 8.162874 3.051399 4.246084 4.686577 0.000000 36 H 9.899814 2.502468 4.719875 4.512883 1.770736 37 H 8.970861 2.478176 4.894822 4.821651 1.768291 38 H 8.713560 4.021779 2.544964 3.482255 3.454439 39 H 10.416559 4.278557 4.487974 4.651805 3.448770 40 H 13.901131 4.516158 6.118426 4.701614 6.455984 41 H 12.881690 5.766117 6.551619 6.204148 5.486883 42 H 11.964229 4.685925 3.630317 2.540548 6.708147 43 H 6.614303 5.154664 4.596267 5.166259 5.904623 44 H 11.432626 6.842593 4.767228 5.174700 7.102948 45 H 4.570280 6.834518 5.858846 6.894028 6.664707 46 H 4.584585 5.546178 4.578864 5.999540 3.685668 47 H 2.667728 8.937567 7.673750 8.976737 8.131363 48 H 2.667347 8.015274 6.767236 8.331019 5.952900 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061812 4.609116 2.381026 0.000000 40 H 4.977618 6.181684 5.966470 4.938707 0.000000 41 H 4.436657 6.201679 4.705754 2.493301 4.286134 42 H 6.206927 6.988938 4.556933 5.337530 4.233901 43 H 6.830304 5.665769 6.565520 8.234418 9.341182 44 H 7.102124 8.264601 3.738328 4.569011 6.585352 45 H 7.989630 6.769786 7.381877 9.192461 11.158706 46 H 5.410844 4.802974 4.450159 5.924946 9.460838 47 H 9.690216 8.521578 8.766997 10.624905 13.251726 48 H 7.718264 7.075575 6.509132 7.981517 11.877630 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392877 7.468906 0.000000 44 H 5.468198 4.156292 9.291937 0.000000 45 H 11.550351 9.158229 2.244291 10.207651 0.000000 46 H 8.378565 8.120947 4.776530 7.797465 4.282077 47 H 13.082076 11.137460 4.688802 11.499782 2.448287 48 H 10.402368 10.322935 6.323709 9.440970 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900780 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002990765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604829248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000403 -0.000003049 -0.000001857 2 9 0.000000410 -0.000003338 -0.000000799 3 9 0.000000125 0.000000016 -0.000000537 4 8 -0.000000230 0.000001421 0.000000615 5 7 -0.000000732 -0.000001766 0.000002971 6 7 0.000000319 0.000000212 -0.000001153 7 7 -0.000000561 0.000000037 0.000004041 8 7 -0.000000442 -0.000001831 0.000005437 9 7 -0.000000427 0.000004818 0.000000389 10 6 0.000000058 -0.000000310 0.000000056 11 6 0.000000464 -0.000000680 -0.000001836 12 6 -0.000000069 -0.000001835 0.000001377 13 6 0.000000094 -0.000000193 -0.000000069 14 6 0.000000594 0.000001032 -0.000003066 15 6 0.000000781 -0.000001142 -0.000001933 16 6 0.000000217 -0.000001723 -0.000000537 17 6 -0.000000160 0.000001403 0.000000081 18 6 0.000000182 -0.000000475 -0.000001749 19 6 0.000000184 -0.000001693 -0.000000780 20 6 -0.000000129 0.000001489 0.000000025 21 6 -0.000000798 -0.000003046 0.000003513 22 6 0.000000635 -0.000002704 -0.000001715 23 6 0.000000137 -0.000000062 -0.000000318 24 6 0.000000119 0.000000524 -0.000001026 25 6 -0.000001580 -0.000000944 0.000004846 26 6 0.000000099 -0.000000240 -0.000001065 27 6 -0.000000076 0.000002306 -0.000000409 28 6 0.000000099 0.000000877 -0.000000603 29 6 -0.000000320 0.000003444 -0.000000246 30 6 -0.000000130 0.000002744 -0.000000274 31 6 -0.000000115 0.000003930 -0.000000003 32 1 0.000000599 -0.000001810 -0.000002349 33 1 -0.000000236 -0.000001636 0.000001648 34 1 0.000000014 -0.000003168 0.000000799 35 1 0.000000404 0.000002200 -0.000002580 36 1 0.000000590 0.000001323 -0.000003197 37 1 0.000000911 0.000000725 -0.000004428 38 1 -0.000000508 0.000001426 0.000001879 39 1 -0.000000254 0.000002605 0.000000457 40 1 0.000000442 -0.000002908 -0.000001012 41 1 -0.000000232 0.000002758 0.000000247 42 1 -0.000000397 -0.000004212 0.000003026 43 1 0.000000657 -0.000003451 -0.000001609 44 1 -0.000001350 0.000000441 0.000006225 45 1 0.000000406 -0.000001636 -0.000001330 46 1 -0.000000040 0.000002885 -0.000000519 47 1 0.000000175 0.000000343 -0.000000708 48 1 -0.000000332 0.000004896 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000368 RMS 0.000000067 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 4.50D-11 DEPred=-1.97D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.05575579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 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D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.375382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564382 2.599748 2 9 0 -3.557551 -0.955297 1.729929 3 9 0 -6.923244 -0.957192 -1.512700 4 8 0 -0.782803 0.323092 -1.210248 5 7 0 -2.190548 1.985937 0.815594 6 7 0 1.565208 -1.041312 0.233669 7 7 0 -1.982723 2.729262 -0.292257 8 7 0 -3.806376 3.454617 0.811077 9 7 0 8.667092 0.760905 -1.745549 10 6 0 -1.503990 -0.181541 -0.113310 11 6 0 -0.863008 -1.542946 0.272746 12 6 0 -1.380968 0.814010 1.059722 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470681 -0.935644 15 6 0 0.493456 -1.360924 0.887023 16 6 0 -3.929610 -0.773153 0.442979 17 6 0 -3.407209 -0.213272 -1.795956 18 6 0 2.658374 -0.932557 1.061919 19 6 0 -5.260545 -0.969096 0.133827 20 6 0 -4.733946 -0.399385 -2.159470 21 6 0 -3.286344 2.421600 1.449612 22 6 0 2.399051 -1.179731 2.382774 23 6 0 -5.637135 -0.774505 -1.182897 24 6 0 3.955785 -0.572923 0.480537 25 6 0 -2.976776 3.597028 -0.247076 26 6 0 5.120959 -0.528565 1.253771 27 6 0 4.037074 -0.265623 -0.881589 28 6 0 6.333035 -0.185184 0.687664 29 6 0 5.244451 0.078379 -1.459396 30 6 0 6.401139 0.120777 -0.675779 31 6 0 7.651166 0.474090 -1.265733 32 1 0 -1.516322 -1.984648 1.025800 33 1 0 -0.338648 1.115814 1.145255 34 1 0 -1.705258 0.377020 1.998947 35 1 0 -0.101531 -2.047654 -1.677057 36 1 0 -1.756196 -2.607071 -1.386128 37 1 0 -0.393825 -3.444347 -0.632707 38 1 0 -1.026852 1.259199 -1.300696 39 1 0 -2.679464 0.074646 -2.539645 40 1 0 -5.971753 -1.258824 0.891610 41 1 0 -5.066910 -0.258257 -3.176691 42 1 0 -3.653766 1.967949 2.354806 43 1 0 3.073765 -1.158472 3.221042 44 1 0 -3.098791 4.356365 -1.001119 45 1 0 5.085994 -0.768539 2.306834 46 1 0 3.137358 -0.300003 -1.477273 47 1 0 7.227818 -0.154579 1.292065 48 1 0 5.298344 0.314861 -2.512175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941218 3.369802 6.039982 2.975035 0.000000 6 N 2.557699 5.337495 8.666644 3.075655 4.858866 7 N 5.852268 4.488352 6.283962 2.841157 1.350206 8 N 7.008607 4.511491 5.880380 4.799396 2.183562 9 N 9.328481 12.824438 15.686449 9.475165 11.222678 10 C 3.786651 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543384 2.883945 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822541 14 C 3.954060 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290741 16 C 5.210177 1.351978 3.580559 3.719853 3.282645 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251758 9.921526 4.310580 5.664832 19 C 6.520936 2.334078 2.340035 4.850408 4.315311 20 C 7.351551 4.101264 2.349997 4.127290 4.583628 21 C 5.785899 3.399348 5.780880 4.212636 1.338861 22 C 1.710311 5.996473 10.105911 5.029164 5.791539 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066795 5.110364 6.666141 25 C 6.972025 4.996950 6.157706 4.057077 2.083995 26 C 4.692373 8.702032 12.365271 6.453768 7.744214 27 C 4.963142 8.060645 11.000234 4.866808 6.836170 28 C 6.063411 9.975124 13.459812 7.382112 8.796681 29 C 6.277318 9.418892 12.211800 6.037364 8.005846 30 C 6.748412 10.301498 13.394090 7.206637 8.917404 31 C 8.171193 11.689844 14.646603 8.435503 10.172361 32 H 2.788438 2.392066 6.060896 3.296001 4.032904 33 H 3.236830 3.872038 7.397228 2.524694 2.072516 34 H 3.184698 2.297483 6.429554 3.339576 2.055346 35 H 4.386818 4.974422 6.910274 2.510473 5.181424 36 H 4.820695 3.960183 5.425542 3.092617 5.111943 37 H 3.909466 4.667610 7.042276 3.831247 5.900320 38 H 5.131442 4.526932 6.302759 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892262 40 H 6.938966 2.573573 2.603272 5.817686 4.983149 41 H 8.298900 5.180632 2.589083 4.749572 5.408161 42 H 5.648169 2.990835 5.848380 4.863907 2.123795 43 H 2.442502 6.799930 11.062957 6.058423 6.586841 44 H 7.925250 5.990228 6.566738 4.655622 3.121582 45 H 4.421345 8.664789 12.603422 6.928514 7.922058 46 H 4.892423 7.452339 10.082106 3.978343 6.234527 47 H 6.760322 10.823912 14.448650 8.405939 9.670287 48 H 7.097916 9.901294 12.328191 6.218957 8.363614 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589601 10.927262 13.014601 0.000000 10 C 3.206179 2.955331 4.401945 10.344242 0.000000 11 C 2.479799 4.452500 5.824848 10.010198 1.553488 12 C 3.578343 2.420361 3.594056 10.432444 1.543457 13 C 4.636144 3.281023 4.147221 11.760405 1.526419 14 C 2.980721 5.377092 6.881305 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526144 16 C 5.505338 4.074046 4.245553 12.877107 2.557947 17 C 5.434148 3.598442 4.517673 12.113642 2.540579 18 C 1.375804 6.064857 7.816854 6.845027 4.389814 19 C 6.826866 4.960194 4.705583 14.159945 3.846170 20 C 6.768939 4.565539 4.953571 13.457542 3.829731 21 C 6.083406 2.197314 1.321092 12.484054 3.520774 22 C 2.309352 6.452593 7.902831 7.752256 4.739257 23 C 7.345175 5.140462 5.021263 14.397395 4.310279 24 C 2.448508 6.838678 8.751085 5.378752 5.505905 25 C 6.509603 1.320303 1.352112 12.077610 4.057656 26 C 3.734552 7.966551 9.785654 4.820137 6.773425 27 C 2.820569 6.749415 8.844491 4.820504 5.594704 28 C 4.865310 8.866007 10.773628 3.501919 7.877852 29 C 4.202024 7.785977 9.923282 3.501742 6.886289 30 C 5.056062 8.788653 10.840600 2.586256 7.930879 31 C 6.448529 9.942095 12.019648 1.159566 9.250665 32 H 3.318612 4.916885 5.905596 10.905061 2.132820 33 H 3.018087 2.715260 4.196048 9.464992 2.150613 34 H 3.977917 3.295398 3.911181 11.034232 2.194112 35 H 2.727933 5.317469 7.084608 9.207684 2.809728 36 H 4.013362 5.452002 6.765724 10.959808 2.750795 37 H 3.219161 6.383882 7.831074 10.051009 3.485419 38 H 3.790172 2.022801 4.123736 9.716931 1.926986 39 H 5.191712 3.547279 4.890959 11.394993 2.708223 40 H 7.568751 5.763570 5.187666 15.010987 4.704393 41 H 7.498581 5.172760 5.592555 13.845926 4.699424 42 H 6.386906 3.221634 2.148621 13.041220 3.915794 43 H 3.348711 7.281883 8.626985 7.722458 5.747012 44 H 7.239648 2.096558 2.144267 12.325482 4.891235 45 H 4.094917 8.304014 9.957238 5.620078 7.044825 46 H 2.438957 6.065965 8.218829 5.636973 4.839064 47 H 5.828520 9.780628 11.619428 3.483780 8.844224 48 H 4.828578 7.985693 10.188130 3.483552 7.229987 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065131 1.390050 3.838856 4.483989 17 C 3.538434 3.649090 1.392206 3.573108 4.871414 18 C 3.659987 4.400771 5.861075 4.259204 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793245 2.523255 3.432157 5.994425 5.376884 22 C 3.901945 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544365 6.993955 5.289877 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641929 8.275846 6.581943 4.716048 27 C 5.193732 5.855721 7.017951 5.293071 4.109124 28 C 7.334761 7.787340 9.377852 7.640413 5.960100 29 C 6.552105 7.126240 8.283892 6.557438 5.490832 30 C 7.512357 8.003357 9.385772 7.633689 6.287965 31 C 8.884059 9.332884 10.683608 8.931559 7.696391 32 H 1.090417 2.802135 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217854 2.427995 2.676876 3.756186 3.736642 39 H 3.718287 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039862 3.415770 5.640809 6.466017 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944663 2.859096 3.758305 6.230455 5.516814 43 H 4.933402 5.329788 7.130542 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334655 6.773577 8.533620 6.910610 4.843365 46 H 4.539868 5.300248 6.186444 4.506435 3.702116 47 H 8.272125 8.666219 10.353245 8.623478 6.853536 48 H 7.012096 7.590837 8.540844 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410798 4.182208 6.836691 4.138306 4.804058 22 C 6.631746 7.218621 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715274 1.466499 9.231355 9.083567 25 C 4.525765 4.135540 7.347483 5.119588 4.766153 26 C 9.090104 9.062554 2.502867 10.451027 10.430055 27 C 8.091978 7.500410 2.474437 9.379321 8.864630 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407844 8.663115 3.750576 10.676634 10.014329 30 C 10.429530 9.877756 4.258802 11.740450 11.245534 31 C 11.772411 11.092396 5.685472 13.067281 12.448001 32 H 2.762491 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651268 4.234473 5.202709 35 H 4.557751 3.782407 4.045059 5.572972 4.940525 36 H 3.381215 2.936678 5.318398 4.156162 3.786678 37 H 4.560061 4.568750 4.300786 5.513566 5.517196 38 H 3.949285 2.842455 4.895573 4.994728 4.151017 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353328 4.695460 7.065947 4.017551 5.210542 43 H 7.544094 8.250254 2.210294 8.889740 9.512438 44 H 5.393295 4.648491 8.085404 5.858483 5.160685 45 H 9.206252 9.448582 2.733140 10.574169 10.794229 46 H 7.338478 6.552895 2.660271 8.577185 7.901436 47 H 11.206774 11.074436 4.640909 12.568380 12.452182 48 H 9.750479 8.750917 4.615153 10.960840 10.063866 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761450 8.801051 0.000000 24 C 7.896500 2.531827 9.738160 0.000000 25 C 2.087154 7.657222 5.202266 8.122704 0.000000 26 C 8.912046 3.017855 11.033332 1.399103 9.211209 27 C 8.141751 3.764941 9.692268 1.398723 8.032233 28 C 9.995416 4.397585 12.129768 2.417553 10.092148 29 C 9.312759 4.943826 10.918460 2.418304 9.024366 30 C 10.181277 5.202190 12.082166 2.792497 10.010664 31 C 11.436564 6.605410 13.347089 4.219186 11.124007 32 H 4.767349 4.221305 4.829481 5.677520 5.908320 33 H 3.238305 3.781002 6.088313 4.662172 3.880042 34 H 2.642330 4.406376 5.187465 5.937624 4.126721 35 H 6.316115 4.846486 5.701580 4.826163 6.494175 36 H 5.972462 5.788610 4.296660 6.344204 6.424803 37 H 6.863822 4.692736 5.909574 5.329493 7.510080 38 H 3.744418 5.590451 5.040291 5.599655 3.221453 39 H 4.668048 7.182965 3.362981 7.318974 4.213246 40 H 4.590023 8.502952 2.156413 9.959692 5.817714 41 H 5.635133 9.354001 2.137026 9.740809 5.273948 42 H 1.077114 6.822409 4.895932 8.238580 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441070 44 H 3.128030 8.504431 5.727308 8.732710 1.077061 45 H 9.000437 2.719285 11.276690 2.156617 9.517819 46 H 7.565561 4.027280 8.792242 2.139469 7.354105 47 H 10.826317 5.055451 13.115516 3.397027 10.980767 48 H 9.686638 5.882196 11.069706 3.398080 9.185907 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702900 5.016314 6.812734 6.247518 7.052021 34 H 6.926226 6.456381 8.163927 7.768384 8.540111 35 H 6.178331 4.575637 7.103826 5.757336 6.927435 36 H 7.654052 6.268885 8.694931 7.498405 8.630635 37 H 6.517164 5.458854 7.590532 6.699490 7.673558 38 H 6.893256 5.305100 7.759366 6.383477 7.540662 39 H 8.694853 6.926530 9.576439 7.997211 9.270031 40 H 11.122621 10.213095 12.353223 11.537703 12.547847 41 H 11.112818 9.388827 12.037331 10.458805 11.743695 42 H 9.189160 8.637831 10.351403 9.863919 10.662908 43 H 2.908254 4.307752 4.241243 5.305486 5.281393 44 H 9.824019 8.502801 10.603631 9.387272 10.406474 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370292 3.318742 0.000000 34 H 9.910107 2.561286 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512884 1.770736 37 H 8.970883 2.478178 4.894820 4.821649 1.768291 38 H 8.713531 4.021779 2.544968 3.482257 3.454438 39 H 10.416540 4.278550 4.487977 4.651809 3.448761 40 H 13.901116 4.516160 6.118424 4.701612 6.455990 41 H 12.881675 5.766111 6.551622 6.204152 5.486878 42 H 11.964171 4.685931 3.630311 2.540546 6.708156 43 H 6.614303 5.154663 4.596284 5.166267 5.904619 44 H 11.432569 6.842591 4.767230 5.174699 7.102951 45 H 4.570281 6.834511 5.858907 6.894070 6.664678 46 H 4.584586 5.546182 4.578734 5.999449 3.685729 47 H 2.667728 8.937563 7.673778 8.976756 8.131345 48 H 2.667347 8.015278 6.767126 8.330938 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061802 4.609107 2.381026 0.000000 40 H 4.977628 6.181694 5.966464 4.938707 0.000000 41 H 4.436651 6.201673 4.705751 2.493301 4.286134 42 H 6.206945 6.988948 4.556939 5.337557 4.233919 43 H 6.830299 5.665756 6.565539 8.234424 9.341184 44 H 7.102129 8.264603 3.738330 4.569028 6.585339 45 H 7.989602 6.769731 7.381929 9.192478 11.158719 46 H 5.410891 4.803066 4.450049 5.924897 9.460806 47 H 9.690199 8.521547 8.767027 10.624913 13.251732 48 H 7.718303 7.075651 6.509037 7.981471 11.877598 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392880 7.468905 0.000000 44 H 5.468212 4.156292 9.291959 0.000000 45 H 11.550363 9.158279 2.244302 10.207737 0.000000 46 H 8.378530 8.120825 4.776523 7.797309 4.282076 47 H 13.082082 11.137479 4.688808 11.499833 2.448288 48 H 10.402333 10.322813 6.323705 9.440810 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009458049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611296630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2776 2557. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000845 -0.000003589 -0.000002100 2 9 0.000000394 -0.000003331 -0.000000854 3 9 0.000000123 0.000000009 -0.000000508 4 8 -0.000000215 0.000001300 0.000000648 5 7 -0.000000337 -0.000001725 0.000003132 6 7 0.000000312 0.000000013 -0.000001490 7 7 -0.000001214 -0.000000528 0.000003613 8 7 -0.000001603 -0.000002850 0.000004550 9 7 -0.000000388 0.000004819 0.000000356 10 6 0.000000004 -0.000000267 -0.000000027 11 6 0.000000397 -0.000000573 -0.000001869 12 6 -0.000000264 -0.000001848 0.000001289 13 6 0.000000007 -0.000000224 -0.000000165 14 6 0.000000623 0.000001021 -0.000003124 15 6 0.000000241 -0.000000824 -0.000001626 16 6 0.000000195 -0.000001753 -0.000000521 17 6 -0.000000112 0.000001406 0.000000176 18 6 0.000000371 -0.000000889 -0.000001191 19 6 0.000000365 -0.000001705 -0.000000608 20 6 -0.000000102 0.000001515 0.000000025 21 6 -0.000000366 -0.000002523 0.000003855 22 6 0.000000472 -0.000002158 -0.000001580 23 6 0.000000032 -0.000000055 -0.000000482 24 6 0.000000251 0.000000459 -0.000000915 25 6 -0.000000446 0.000000195 0.000005760 26 6 0.000000294 -0.000000174 -0.000000991 27 6 -0.000000004 0.000002350 -0.000000713 28 6 0.000000077 0.000000915 -0.000000673 29 6 -0.000000124 0.000003454 -0.000000242 30 6 -0.000000135 0.000002747 -0.000000320 31 6 -0.000000348 0.000003870 0.000000132 32 1 0.000000658 -0.000001820 -0.000002396 33 1 -0.000000250 -0.000001613 0.000001642 34 1 0.000000072 -0.000003149 0.000000773 35 1 0.000000414 0.000002190 -0.000002578 36 1 0.000000608 0.000001345 -0.000003169 37 1 0.000000905 0.000000724 -0.000004412 38 1 -0.000000521 0.000001448 0.000001933 39 1 -0.000000287 0.000002602 0.000000479 40 1 0.000000389 -0.000002924 -0.000001018 41 1 -0.000000235 0.000002768 0.000000230 42 1 -0.000000338 -0.000004167 0.000003100 43 1 0.000000540 -0.000003364 -0.000001730 44 1 -0.000001401 0.000000409 0.000006183 45 1 0.000000406 -0.000001588 -0.000001374 46 1 -0.000000078 0.000002858 -0.000000560 47 1 0.000000119 0.000000367 -0.000000720 48 1 -0.000000344 0.000004855 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 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 0.000000565 RMS 0.000000074 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.36D-11 DEPred=-3.38D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.61911688D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Quartic linear search produced a step of -0.36219. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 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0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 0.00000 -0.00000 0.00738 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 -0.00000 0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.128996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564371 2.599749 2 9 0 -3.557553 -0.955306 1.729926 3 9 0 -6.923241 -0.957193 -1.512708 4 8 0 -0.782803 0.323099 -1.210243 5 7 0 -2.190554 1.985937 0.815601 6 7 0 1.565211 -1.041313 0.233668 7 7 0 -1.982727 2.729266 -0.292246 8 7 0 -3.806392 3.454607 0.811079 9 7 0 8.667098 0.760887 -1.745556 10 6 0 -1.503991 -0.181538 -0.113307 11 6 0 -0.863007 -1.542944 0.272746 12 6 0 -1.380972 0.814010 1.059727 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470675 -0.935645 15 6 0 0.493458 -1.360921 0.887023 16 6 0 -3.929610 -0.773157 0.442976 17 6 0 -3.407207 -0.213266 -1.795956 18 6 0 2.658375 -0.932553 1.061918 19 6 0 -5.260544 -0.969102 0.133822 20 6 0 -4.733944 -0.399379 -2.159472 21 6 0 -3.286355 2.421592 1.449615 22 6 0 2.399051 -1.179716 2.382776 23 6 0 -5.637133 -0.774505 -1.182902 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976782 3.597030 -0.247065 26 6 0 5.120959 -0.528555 1.253771 27 6 0 4.037079 -0.265639 -0.881594 28 6 0 6.333037 -0.185178 0.687663 29 6 0 5.244457 0.078358 -1.459403 30 6 0 6.401143 0.120767 -0.675783 31 6 0 7.651170 0.474076 -1.265738 32 1 0 -1.516320 -1.984648 1.025799 33 1 0 -0.338653 1.115816 1.145263 34 1 0 -1.705263 0.377017 1.998951 35 1 0 -0.101529 -2.047646 -1.677058 36 1 0 -1.756194 -2.607066 -1.386130 37 1 0 -0.393821 -3.444342 -0.632711 38 1 0 -1.026852 1.259206 -1.300687 39 1 0 -2.679461 0.074657 -2.539643 40 1 0 -5.971753 -1.258835 0.891602 41 1 0 -5.066906 -0.258247 -3.176693 42 1 0 -3.653780 1.967936 2.354806 43 1 0 3.073764 -1.158450 3.221044 44 1 0 -3.098796 4.356368 -1.001106 45 1 0 5.085992 -0.768517 2.306837 46 1 0 3.137364 -0.300026 -1.477280 47 1 0 7.227818 -0.154565 1.292066 48 1 0 5.298352 0.314829 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941211 3.369805 6.039981 2.975036 0.000000 6 N 2.557699 5.337498 8.666644 3.075657 4.858874 7 N 5.852261 4.488355 6.283963 2.841158 1.350206 8 N 7.008602 4.511489 5.880367 4.799393 2.183562 9 N 9.328481 12.824444 15.686449 9.475169 11.222694 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384912 3.809208 12 C 3.543378 2.883947 6.361708 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822541 14 C 3.954063 4.140884 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805712 2.977127 4.290743 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251761 9.921527 4.310578 5.664836 19 C 6.520937 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101265 2.349997 4.127290 4.583626 21 C 5.785895 3.399347 5.780873 4.212635 1.338862 22 C 1.710311 5.996474 10.105911 5.029157 5.791534 23 C 7.462318 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066795 5.110364 6.666149 25 C 6.972018 4.996954 6.157706 4.057078 2.083995 26 C 4.692373 8.702035 12.365270 6.453765 7.744216 27 C 4.963142 8.060652 11.000235 4.866814 6.836188 28 C 6.063411 9.975127 13.459812 7.382111 8.796687 29 C 6.277318 9.418899 12.211802 6.037370 8.005866 30 C 6.748412 10.301504 13.394090 7.206640 8.917417 31 C 8.171193 11.689850 14.646604 8.435507 10.172375 32 H 2.788439 2.392064 6.060898 3.296001 4.032904 33 H 3.236821 3.872039 7.397228 2.524694 2.072516 34 H 3.184693 2.297484 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910272 2.510474 5.181425 36 H 4.820697 3.960178 5.425540 3.092619 5.111943 37 H 3.909471 4.667607 7.042275 3.831247 5.900320 38 H 5.131435 4.526933 6.302760 0.971616 2.522106 39 H 6.390511 4.478961 4.486533 2.329451 3.892259 40 H 6.938968 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648166 2.990832 5.848369 4.863905 2.123795 43 H 2.442501 6.799930 11.062957 6.058415 6.586832 44 H 7.925243 5.990232 6.566739 4.655624 3.121583 45 H 4.421344 8.664790 12.603421 6.928508 7.922053 46 H 4.892424 7.452347 10.082108 3.978354 6.234552 47 H 6.760322 10.823915 14.448649 8.405936 9.670289 48 H 7.097916 9.901302 12.328193 6.218968 8.363639 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927278 13.014624 0.000000 10 C 3.206182 2.955332 4.401941 10.344247 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578351 2.420361 3.594055 10.432456 1.543457 13 C 4.636146 3.281024 4.147214 11.760408 1.526419 14 C 2.980718 5.377093 6.881300 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526144 16 C 5.505340 4.074049 4.245547 12.877112 2.557947 17 C 5.434149 3.598441 4.517661 12.113643 2.540579 18 C 1.375804 6.064859 7.816860 6.845027 4.389815 19 C 6.826867 4.960196 4.705575 14.159948 3.846170 20 C 6.768940 4.565539 4.953558 13.457543 3.829731 21 C 6.083414 2.197314 1.321092 12.484074 3.520772 22 C 2.309352 6.452586 7.902828 7.752256 4.739253 23 C 7.345176 5.140463 5.021251 14.397396 4.310279 24 C 2.448508 6.838685 8.751096 5.378752 5.505907 25 C 6.509610 1.320303 1.352112 12.077628 4.057657 26 C 3.734552 7.966551 9.785660 4.820137 6.773425 27 C 2.820570 6.749433 8.844512 4.820504 5.594711 28 C 4.865310 8.866010 10.773638 3.501919 7.877853 29 C 4.202024 7.785998 9.923306 3.501742 6.886296 30 C 5.056063 8.788666 10.840618 2.586256 7.930883 31 C 6.448529 9.942110 12.019670 1.159566 9.250670 32 H 3.318611 4.916886 5.905593 10.905061 2.132820 33 H 3.018097 2.715260 4.196050 9.465007 2.150614 34 H 3.977924 3.295398 3.911182 11.034244 2.194112 35 H 2.727929 5.317471 7.084604 9.207680 2.809728 36 H 4.013359 5.452003 6.765716 10.959804 2.750795 37 H 3.219156 6.383884 7.831070 10.051001 3.485419 38 H 3.790174 2.022802 4.123734 9.716938 1.926986 39 H 5.191713 3.547278 4.890947 11.394994 2.708223 40 H 7.568753 5.763573 5.187659 15.010990 4.704393 41 H 7.498582 5.172758 5.592540 13.845925 4.699424 42 H 6.386914 3.221634 2.148621 13.041241 3.915790 43 H 3.348711 7.281871 8.626979 7.722458 5.747007 44 H 7.239654 2.096558 2.144267 12.325500 4.891235 45 H 4.094918 8.304006 9.957237 5.620078 7.044822 46 H 2.438958 6.065992 8.218856 5.636973 4.839074 47 H 5.828521 9.780627 11.619434 3.483780 8.844223 48 H 4.828578 7.985721 10.188161 3.483552 7.229997 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838853 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400775 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432152 5.994422 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919847 5.544372 6.993956 5.289875 3.574060 25 C 5.581897 3.464031 3.998316 6.491623 6.157109 26 C 6.148109 6.641931 8.275846 6.581943 4.716048 27 C 5.193732 5.855736 7.017956 5.293064 4.109124 28 C 7.334762 7.787345 9.377852 7.640412 5.960101 29 C 6.552105 7.126255 8.283897 6.557431 5.490832 30 C 7.512357 8.003368 9.385775 7.633685 6.287965 31 C 8.884060 9.332896 10.683611 8.931555 7.696392 32 H 1.090417 2.802135 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015159 35 H 2.153209 4.161255 3.517171 1.086993 2.720315 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736640 39 H 3.718289 3.897202 2.125170 3.560948 4.885728 40 H 5.153929 5.039863 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974763 42 H 4.944660 2.859096 3.758298 6.230450 5.516815 43 H 4.933402 5.329781 7.130540 5.814571 3.485201 44 H 6.436097 4.443676 4.779940 7.212150 7.011185 45 H 6.334655 6.773574 8.533618 6.910613 4.843366 46 H 4.539868 5.300269 6.186451 4.506426 3.702117 47 H 8.272126 8.666221 10.353245 8.623478 6.853537 48 H 7.012097 7.590857 8.540851 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182201 6.836696 4.138301 4.804050 22 C 6.631746 7.218618 1.368577 7.985709 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888029 7.715274 1.466499 9.231357 9.083567 25 C 4.525768 4.135539 7.347486 5.119590 4.766152 26 C 9.090106 9.062553 2.502867 10.451028 10.430054 27 C 8.091983 7.500413 2.474437 9.379324 8.864632 28 C 10.282388 10.051940 3.768524 11.633245 11.429353 29 C 9.407849 8.663118 3.750576 10.676638 10.014330 30 C 10.429534 9.877757 4.258802 11.740452 11.245534 31 C 11.772415 11.092397 5.685472 13.067284 12.448001 32 H 2.762492 3.830868 4.305379 3.980726 4.797097 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557748 3.782406 4.045058 5.572969 4.940523 36 H 3.381211 2.936679 5.318398 4.156158 3.786679 37 H 4.560058 4.568751 4.300785 5.513563 5.517197 38 H 3.949287 2.842456 4.895571 4.994729 4.151017 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353321 4.695451 7.065954 4.017543 5.210532 43 H 7.544093 8.250251 2.210294 8.889740 9.512436 44 H 5.393298 4.648490 8.085406 5.858485 5.160683 45 H 9.206252 9.448579 2.733140 10.574169 10.794227 46 H 7.338485 6.552900 2.660272 8.577189 7.901439 47 H 11.206775 11.074434 4.640910 12.568381 12.452180 48 H 9.750485 8.750921 4.615154 10.960844 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761443 8.801051 0.000000 24 C 7.896510 2.531827 9.738161 0.000000 25 C 2.087154 7.657215 5.202266 8.122711 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211209 27 C 8.141771 3.764941 9.692270 1.398723 8.032252 28 C 9.995425 4.397585 12.129768 2.417553 10.092152 29 C 9.312781 4.943827 10.918463 2.418304 9.024388 30 C 10.181293 5.202190 12.082167 2.792497 10.010677 31 C 11.436583 6.605410 13.347090 4.219186 11.124023 32 H 4.767347 4.221306 4.829483 5.677520 5.908321 33 H 3.238306 3.780995 6.088313 4.662181 3.880042 34 H 2.642331 4.406374 5.187465 5.937632 4.126722 35 H 6.316113 4.846488 5.701577 4.826161 6.494176 36 H 5.972457 5.788612 4.296658 6.344202 6.424804 37 H 6.863819 4.692741 5.909573 5.329489 7.510081 38 H 3.744417 5.590442 5.040292 5.599656 3.221454 39 H 4.668040 7.182962 3.362981 7.318973 4.213244 40 H 4.590020 8.502953 2.156413 9.959695 5.817718 41 H 5.635124 9.354000 2.137026 9.740808 5.273945 42 H 1.077114 6.822409 4.895921 8.238591 3.143566 43 H 7.510378 1.076282 9.768412 2.937890 8.441058 44 H 3.128030 8.504423 5.727308 8.732717 1.077061 45 H 9.000435 2.719284 11.276690 2.156617 9.517812 46 H 7.565586 4.027280 8.792245 2.139469 7.354132 47 H 10.826322 5.055450 13.115516 3.397027 10.980767 48 H 9.686666 5.882197 11.069709 3.398080 9.185937 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702903 5.016333 6.812740 6.247538 7.052034 34 H 6.926230 6.456395 8.163933 7.768399 8.540122 35 H 6.178332 4.575630 7.103825 5.757329 6.927432 36 H 7.654053 6.268879 8.694930 7.498399 8.630632 37 H 6.517164 5.458843 7.590530 6.699479 7.673551 38 H 6.893252 5.305109 7.759365 6.383487 7.540666 39 H 8.694850 6.926532 9.576437 7.997213 9.270031 40 H 11.122623 10.213098 12.353225 11.537707 12.547850 41 H 11.112816 9.388827 12.037329 10.458805 11.743694 42 H 9.189167 8.637850 10.351414 9.863940 10.662925 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824018 8.502820 10.603634 9.387294 10.406488 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370307 3.318742 0.000000 34 H 9.910119 2.561286 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686575 0.000000 36 H 9.899819 2.502468 4.719875 4.512883 1.770736 37 H 8.970875 2.478178 4.894821 4.821649 1.768291 38 H 8.713536 4.021779 2.544966 3.482257 3.454438 39 H 10.416541 4.278553 4.487976 4.651808 3.448762 40 H 13.901120 4.516160 6.118425 4.701613 6.455987 41 H 12.881674 5.766114 6.551621 6.204151 5.486877 42 H 11.964191 4.685927 3.630312 2.540546 6.708152 43 H 6.614303 5.154664 4.596274 5.166262 5.904621 44 H 11.432585 6.842592 4.767229 5.174700 7.102952 45 H 4.570281 6.834512 5.858903 6.894069 6.664681 46 H 4.584586 5.546181 4.578759 5.999467 3.685718 47 H 2.667728 8.937564 7.673780 8.976759 8.131346 48 H 2.667347 8.015277 6.767150 8.330956 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061806 4.609110 2.381026 0.000000 40 H 4.977623 6.181691 5.966465 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206938 6.988944 4.556938 5.337549 4.233912 43 H 6.830302 5.665763 6.565528 8.234419 9.341186 44 H 7.102130 8.264604 3.738331 4.569025 6.585342 45 H 7.989604 6.769737 7.381921 9.192474 11.158720 46 H 5.410882 4.803049 4.450066 5.924902 9.460810 47 H 9.690199 8.521548 8.767023 10.624910 13.251734 48 H 7.718295 7.075635 6.509053 7.981475 11.877602 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392878 7.468902 0.000000 44 H 5.468209 4.156292 9.291947 0.000000 45 H 11.550360 9.158280 2.244301 10.207728 0.000000 46 H 8.378532 8.120848 4.776524 7.797336 4.282076 47 H 13.082079 11.137487 4.688807 11.499831 2.448288 48 H 10.402334 10.322840 6.323705 9.440842 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008292117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610130641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2600 2149. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000656 -0.000003187 -0.000002027 2 9 0.000000408 -0.000003323 -0.000000833 3 9 0.000000114 0.000000009 -0.000000519 4 8 -0.000000227 0.000001387 0.000000631 5 7 -0.000000527 -0.000001713 0.000002926 6 7 0.000000310 0.000000166 -0.000001392 7 7 -0.000000593 0.000000044 0.000004135 8 7 -0.000000680 -0.000001847 0.000005375 9 7 -0.000000440 0.000004817 0.000000390 10 6 0.000000004 -0.000000285 0.000000034 11 6 0.000000440 -0.000000629 -0.000001849 12 6 -0.000000204 -0.000001812 0.000001322 13 6 0.000000037 -0.000000221 -0.000000141 14 6 0.000000592 0.000001024 -0.000003092 15 6 0.000000405 -0.000001078 -0.000001716 16 6 0.000000226 -0.000001747 -0.000000539 17 6 -0.000000120 0.000001403 0.000000159 18 6 0.000000336 -0.000000582 -0.000001317 19 6 0.000000284 -0.000001696 -0.000000674 20 6 -0.000000111 0.000001499 0.000000023 21 6 -0.000000770 -0.000003026 0.000003491 22 6 0.000000560 -0.000002587 -0.000001682 23 6 0.000000080 -0.000000051 -0.000000414 24 6 0.000000189 0.000000486 -0.000000978 25 6 -0.000001420 -0.000000996 0.000004889 26 6 0.000000202 -0.000000184 -0.000001038 27 6 -0.000000036 0.000002298 -0.000000559 28 6 0.000000082 0.000000865 -0.000000590 29 6 -0.000000268 0.000003466 -0.000000282 30 6 -0.000000186 0.000002724 -0.000000241 31 6 -0.000000102 0.000003935 -0.000000006 32 1 0.000000639 -0.000001817 -0.000002381 33 1 -0.000000249 -0.000001635 0.000001641 34 1 0.000000042 -0.000003150 0.000000789 35 1 0.000000419 0.000002200 -0.000002591 36 1 0.000000603 0.000001335 -0.000003186 37 1 0.000000907 0.000000722 -0.000004418 38 1 -0.000000501 0.000001421 0.000001899 39 1 -0.000000282 0.000002594 0.000000470 40 1 0.000000407 -0.000002913 -0.000001015 41 1 -0.000000234 0.000002758 0.000000236 42 1 -0.000000383 -0.000004191 0.000003102 43 1 0.000000591 -0.000003429 -0.000001695 44 1 -0.000001359 0.000000436 0.000006228 45 1 0.000000411 -0.000001621 -0.000001356 46 1 -0.000000066 0.000002887 -0.000000548 47 1 0.000000148 0.000000351 -0.000000728 48 1 -0.000000333 0.000004891 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000305 RMS 0.000000043 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.64D-11 DEPred=-2.13D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.02458234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02676 -0.00000 0.00000 -0.00000 -0.00000 3.02676 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 0.00000 0.00000 0.00000 0.00000 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0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.152339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564395 2.599749 2 9 0 -3.557549 -0.955284 1.729934 3 9 0 -6.923247 -0.957190 -1.512691 4 8 0 -0.782803 0.323081 -1.210255 5 7 0 -2.190539 1.985939 0.815583 6 7 0 1.565206 -1.041314 0.233672 7 7 0 -1.982716 2.729258 -0.292272 8 7 0 -3.806365 3.454622 0.811063 9 7 0 8.667083 0.760930 -1.745544 10 6 0 -1.503989 -0.181545 -0.113313 11 6 0 -0.863010 -1.542950 0.272748 12 6 0 -1.380962 0.814011 1.059715 13 6 0 -2.968602 -0.394071 -0.487073 14 6 0 -0.774519 -2.470689 -0.935638 15 6 0 0.493454 -1.360929 0.887026 16 6 0 -3.929609 -0.773147 0.442984 17 6 0 -3.407210 -0.213282 -1.795956 18 6 0 2.658372 -0.932562 1.061922 19 6 0 -5.260546 -0.969088 0.133835 20 6 0 -4.733949 -0.399393 -2.159467 21 6 0 -3.286332 2.421607 1.449602 22 6 0 2.399050 -1.179742 2.382776 23 6 0 -5.637137 -0.774504 -1.182890 24 6 0 3.955783 -0.572924 0.480540 25 6 0 -2.976766 3.597026 -0.247092 26 6 0 5.120961 -0.528592 1.253768 27 6 0 4.037064 -0.265592 -0.881579 28 6 0 6.333036 -0.185205 0.687661 29 6 0 5.244440 0.078416 -1.459386 30 6 0 6.401133 0.120789 -0.675775 31 6 0 7.651158 0.474109 -1.265728 32 1 0 -1.516325 -1.984649 1.025803 33 1 0 -0.338641 1.115812 1.145244 34 1 0 -1.705251 0.377025 1.998942 35 1 0 -0.101531 -2.047666 -1.677052 36 1 0 -1.756199 -2.607078 -1.386124 37 1 0 -0.393832 -3.444356 -0.632698 38 1 0 -1.026850 1.259188 -1.300706 39 1 0 -2.679465 0.074630 -2.539648 40 1 0 -5.971754 -1.258809 0.891620 41 1 0 -5.066913 -0.258271 -3.176688 42 1 0 -3.653753 1.967961 2.354800 43 1 0 3.073764 -1.158483 3.221044 44 1 0 -3.098782 4.356359 -1.001139 45 1 0 5.086002 -0.768593 2.306825 46 1 0 3.137344 -0.299952 -1.477258 47 1 0 7.227824 -0.154620 1.292057 48 1 0 5.298328 0.314924 -2.512159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518650 4.240064 6.279778 0.000000 5 N 4.941227 3.369799 6.039983 2.975035 0.000000 6 N 2.557699 5.337492 8.666643 3.075653 4.858858 7 N 5.852279 4.488348 6.283962 2.841157 1.350206 8 N 7.008616 4.511486 5.880380 4.799396 2.183562 9 N 9.328481 12.824429 15.686445 9.475157 11.222655 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119180 6.344870 2.384912 3.809208 12 C 3.543393 2.883944 6.361710 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954056 4.140892 6.358500 2.807247 4.993338 15 C 1.743265 4.157604 7.805710 2.977131 4.290740 16 C 5.210178 1.351978 3.580559 3.719852 3.282644 17 C 6.197018 3.606254 3.605018 2.741942 3.624500 18 C 2.533469 6.251754 9.921525 4.310581 5.664827 19 C 6.520936 2.334078 2.340035 4.850408 4.315311 20 C 7.351552 4.101264 2.349997 4.127290 4.583630 21 C 5.785908 3.399344 5.780882 4.212637 1.338861 22 C 1.710311 5.996471 10.105910 5.029169 5.791542 23 C 7.462317 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626096 11.066794 5.110363 6.666131 25 C 6.972035 4.996946 6.157705 4.057077 2.083995 26 C 4.692373 8.702031 12.365272 6.453773 7.744217 27 C 4.963141 8.060634 11.000229 4.866794 6.836139 28 C 6.063411 9.975121 13.459813 7.382114 8.796679 29 C 6.277317 9.418881 12.211795 6.037349 8.005813 30 C 6.748412 10.301491 13.394087 7.206631 8.917385 31 C 8.171193 11.689836 14.646600 8.435496 10.172339 32 H 2.788437 2.392068 6.060894 3.296001 4.032905 33 H 3.236842 3.872037 7.397229 2.524693 2.072516 34 H 3.184704 2.297482 6.429556 3.339576 2.055346 35 H 4.386814 4.974426 6.910280 2.510473 5.181424 36 H 4.820692 3.960190 5.425545 3.092614 5.111944 37 H 3.909459 4.667613 7.042276 3.831246 5.900320 38 H 5.131452 4.526931 6.302759 0.971616 2.522106 39 H 6.390515 4.478960 4.486533 2.329451 3.892265 40 H 6.938966 2.573574 2.603272 5.817686 4.983148 41 H 8.298901 5.180632 2.589083 4.749572 5.408164 42 H 5.648175 2.990832 5.848383 4.863908 2.123795 43 H 2.442502 6.799928 11.062956 6.058428 6.586845 44 H 7.925261 5.990224 6.566736 4.655622 3.121582 45 H 4.421346 8.664792 12.603425 6.928526 7.922076 46 H 4.892421 7.452324 10.082099 3.978318 6.234481 47 H 6.760323 10.823912 14.448652 8.405944 9.670293 48 H 7.097915 9.901279 12.328183 6.218936 8.363568 6 7 8 9 10 6 N 0.000000 7 N 5.203996 0.000000 8 N 7.028556 2.251488 0.000000 9 N 7.589601 10.927238 13.014574 0.000000 10 C 3.206176 2.955330 4.401944 10.344233 0.000000 11 C 2.479799 4.452500 5.824848 10.010198 1.553487 12 C 3.578335 2.420361 3.594056 10.432426 1.543457 13 C 4.636142 3.281022 4.147221 11.760398 1.526419 14 C 2.980724 5.377091 6.881305 10.012151 2.539395 15 C 1.295252 4.924611 6.456295 8.845390 2.526145 16 C 5.505336 4.074044 4.245550 12.877100 2.557947 17 C 5.434147 3.598443 4.517675 12.113637 2.540579 18 C 1.375804 6.064855 7.816850 6.845027 4.389813 19 C 6.826864 4.960192 4.705581 14.159939 3.846170 20 C 6.768938 4.565540 4.953573 13.457539 3.829731 21 C 6.083398 2.197314 1.321092 12.484028 3.520774 22 C 2.309352 6.452599 7.902834 7.752256 4.739259 23 C 7.345174 5.140461 5.021263 14.397390 4.310279 24 C 2.448507 6.838670 8.751075 5.378752 5.505901 25 C 6.509596 1.320303 1.352112 12.077584 4.057655 26 C 3.734551 7.966558 9.785660 4.820137 6.773428 27 C 2.820569 6.749382 8.844457 4.820504 5.594691 28 C 4.865309 8.866008 10.773626 3.501919 7.877851 29 C 4.202024 7.785942 9.923244 3.501742 6.886276 30 C 5.056062 8.788635 10.840579 2.586256 7.930872 31 C 6.448528 9.942074 12.019624 1.159566 9.250657 32 H 3.318612 4.916885 5.905596 10.905062 2.132820 33 H 3.018077 2.715261 4.196048 9.464970 2.150613 34 H 3.977908 3.295398 3.911181 11.034214 2.194112 35 H 2.727934 5.317469 7.084609 9.207687 2.809729 36 H 4.013364 5.452000 6.765723 10.959812 2.750794 37 H 3.219167 6.383882 7.831074 10.051022 3.485419 38 H 3.790169 2.022801 4.123736 9.716918 1.926986 39 H 5.191712 3.547282 4.890963 11.394989 2.708223 40 H 7.568749 5.763567 5.187661 15.010981 4.704393 41 H 7.498581 5.172762 5.592559 13.845924 4.699424 42 H 6.386897 3.221634 2.148621 13.041195 3.915794 43 H 3.348711 7.281889 8.626988 7.722458 5.747014 44 H 7.239642 2.096558 2.144267 12.325455 4.891234 45 H 4.094916 8.304037 9.957260 5.620078 7.044833 46 H 2.438958 6.065914 8.218779 5.636973 4.839043 47 H 5.828519 9.780638 11.619436 3.483780 8.844227 48 H 4.828578 7.985643 10.188078 3.483552 7.229969 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876390 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838859 4.483989 17 C 3.538433 3.649091 1.392205 3.573107 4.871413 18 C 3.659987 4.400766 5.861075 4.259204 2.213810 19 C 4.436996 4.368966 2.443190 4.850053 5.816301 20 C 4.712490 4.803957 2.431744 4.633045 6.126289 21 C 4.793244 2.523255 3.432158 5.994425 5.376882 22 C 3.901946 4.473705 6.137182 4.769692 2.429279 23 C 5.049918 5.066328 2.783876 5.155892 6.497122 24 C 4.919847 5.544355 6.993952 5.289880 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148109 6.641931 8.275848 6.581940 4.716048 27 C 5.193731 5.855695 7.017942 5.293081 4.109124 28 C 7.334761 7.787337 9.377852 7.640411 5.960100 29 C 6.552104 7.126213 8.283882 6.557448 5.490831 30 C 7.512357 8.003342 9.385767 7.633693 6.287965 31 C 8.884059 9.332867 10.683602 8.931564 7.696391 32 H 1.090417 2.802136 2.632079 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169298 2.625511 34 H 2.715773 1.085481 2.893254 4.193745 3.015153 35 H 2.153209 4.161253 3.517176 1.086993 2.720314 36 H 2.163795 4.222177 2.678734 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727178 38 H 3.217854 2.427995 2.676876 3.756185 3.736644 39 H 3.718286 3.897205 2.125170 3.560943 4.885728 40 H 5.153930 5.039862 3.415770 5.640813 6.466016 41 H 5.587648 5.716917 3.413998 5.323697 6.974763 42 H 4.944662 2.859096 3.758307 6.230456 5.516811 43 H 4.933402 5.329790 7.130544 5.814566 3.485201 44 H 6.436095 4.443676 4.779937 7.212148 7.011185 45 H 6.334654 6.773591 8.533626 6.910601 4.843365 46 H 4.539868 5.300210 6.186429 4.506453 3.702115 47 H 8.272125 8.666223 10.353248 8.623473 6.853536 48 H 7.012096 7.590802 8.540830 6.864731 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618912 6.743598 0.000000 19 C 1.380347 2.780321 7.973201 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410797 4.182212 6.836685 4.138306 4.804062 22 C 6.631745 7.218622 1.368577 7.985707 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888023 7.715273 1.466499 9.231352 9.083566 25 C 4.525762 4.135542 7.347481 5.119585 4.766155 26 C 9.090105 9.062557 2.502867 10.451027 10.430058 27 C 8.091969 7.500403 2.474437 9.379314 8.864625 28 C 10.282385 10.051942 3.768524 11.633243 11.429356 29 C 9.407835 8.663107 3.750576 10.676626 10.014323 30 C 10.429524 9.877753 4.258802 11.740445 11.245531 31 C 11.772405 11.092392 5.685472 13.067275 12.447998 32 H 2.762491 3.830863 4.305379 3.980723 4.797091 33 H 4.117814 4.453455 3.631097 5.440120 5.704007 34 H 2.948164 4.200759 4.651261 4.234474 5.202711 35 H 4.557755 3.782409 4.045059 5.572977 4.940529 36 H 3.381220 2.936675 5.318399 4.156168 3.786677 37 H 4.560063 4.568748 4.300789 5.513567 5.517195 38 H 3.949284 2.842455 4.895574 4.994727 4.151017 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353328 4.695463 7.065939 4.017553 5.210546 43 H 7.544093 8.250256 2.210294 8.889739 9.512439 44 H 5.393292 4.648492 8.085402 5.858479 5.160685 45 H 9.206257 9.448589 2.733140 10.574173 10.794234 46 H 7.338465 6.552882 2.660271 8.577174 7.901427 47 H 11.206775 11.074439 4.640910 12.568381 12.452186 48 H 9.750466 8.750905 4.615153 10.960829 10.063856 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761452 8.801051 0.000000 24 C 7.896488 2.531827 9.738159 0.000000 25 C 2.087154 7.657227 5.202265 8.122695 0.000000 26 C 8.912049 3.017856 11.033333 1.399102 9.211216 27 C 8.141719 3.764940 9.692262 1.398723 8.032198 28 C 9.995413 4.397586 12.129768 2.417553 10.092148 29 C 9.312724 4.943826 10.918454 2.418304 9.024328 30 C 10.181256 5.202190 12.082162 2.792497 10.010644 31 C 11.436541 6.605410 13.347085 4.219186 11.123983 32 H 4.767349 4.221305 4.829479 5.677521 5.908320 33 H 3.238305 3.781006 6.088314 4.662160 3.880043 34 H 2.642330 4.406375 5.187466 5.937613 4.126721 35 H 6.316117 4.846484 5.701585 4.826164 6.494176 36 H 5.972464 5.788609 4.296663 6.344206 6.424802 37 H 6.863822 4.692734 5.909574 5.329499 7.510080 38 H 3.744419 5.590458 5.040290 5.599652 3.221453 39 H 4.668052 7.182968 3.362981 7.318974 4.213250 40 H 4.590022 8.502950 2.156413 9.959689 5.817711 41 H 5.635138 9.354003 2.137026 9.740809 5.273951 42 H 1.077114 6.822407 4.895935 8.238567 3.143566 43 H 7.510385 1.076282 9.768412 2.937890 8.441076 44 H 3.128030 8.504437 5.727306 8.732702 1.077061 45 H 9.000455 2.719287 11.276695 2.156617 9.517844 46 H 7.565514 4.027278 8.792233 2.139469 7.354053 47 H 10.826322 5.055452 13.115518 3.397027 10.980778 48 H 9.686591 5.882196 11.069697 3.398080 9.185853 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118284 8.060075 7.492686 8.367459 33 H 5.702902 5.016282 6.812731 6.247486 7.052002 34 H 6.926225 6.456357 8.163922 7.768359 8.540095 35 H 6.178326 4.575646 7.103822 5.757344 6.927438 36 H 7.654049 6.268893 8.694928 7.498412 8.630638 37 H 6.517160 5.458875 7.590531 6.699511 7.673569 38 H 6.893263 5.305078 7.759369 6.383454 7.540652 39 H 8.694857 6.926522 9.576441 7.997203 9.270028 40 H 11.122621 10.213087 12.353222 11.537695 12.547842 41 H 11.112821 9.388822 12.037333 10.458800 11.743693 42 H 9.189160 8.637799 10.351398 9.863885 10.662887 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824028 8.502766 10.603634 9.387233 10.406455 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370272 3.318744 0.000000 34 H 9.910090 2.561288 1.772633 0.000000 35 H 8.162887 3.051399 4.246077 4.686574 0.000000 36 H 9.899827 2.502469 4.719873 4.512886 1.770736 37 H 8.970895 2.478177 4.894819 4.821649 1.768291 38 H 8.713518 4.021779 2.544968 3.482257 3.454438 39 H 10.416537 4.278547 4.487978 4.651810 3.448762 40 H 13.901111 4.516159 6.118424 4.701613 6.455996 41 H 12.881673 5.766107 6.551623 6.204154 5.486881 42 H 11.964148 4.685932 3.630310 2.540546 6.708157 43 H 6.614304 5.154663 4.596289 5.166266 5.904616 44 H 11.432545 6.842590 4.767230 5.174699 7.102951 45 H 4.570281 6.834510 5.858925 6.894080 6.664668 46 H 4.584587 5.546183 4.578687 5.999416 3.685747 47 H 2.667728 8.937563 7.673782 8.976756 8.131339 48 H 2.667347 8.015279 6.767084 8.330906 5.952958 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935385 4.792731 0.000000 39 H 3.061796 4.609104 2.381027 0.000000 40 H 4.977635 6.181697 5.966462 4.938707 0.000000 41 H 4.436648 6.201670 4.705752 2.493301 4.286134 42 H 6.206948 6.988949 4.556940 5.337562 4.233919 43 H 6.830298 5.665753 6.565546 8.234427 9.341182 44 H 7.102126 8.264603 3.738330 4.569031 6.585334 45 H 7.989593 6.769717 7.381947 9.192486 11.158722 46 H 5.410905 4.803098 4.450012 5.924884 9.460795 47 H 9.690194 8.521541 8.767036 10.624918 13.251733 48 H 7.718315 7.075679 6.509004 7.981458 11.877587 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392882 7.468904 0.000000 44 H 5.468214 4.156292 9.291967 0.000000 45 H 11.550369 9.158294 2.244306 10.207764 0.000000 46 H 8.378522 8.120782 4.776522 7.797255 4.282076 47 H 13.082086 11.137481 4.688810 11.499846 2.448289 48 H 10.402325 10.322769 6.323704 9.440753 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900765 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012307018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614145598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2328 2221. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003487 -0.000002004 2 9 0.000000408 -0.000003346 -0.000000811 3 9 0.000000143 0.000000015 -0.000000513 4 8 -0.000000223 0.000001330 0.000000640 5 7 -0.000000401 -0.000001701 0.000003097 6 7 0.000000303 0.000000044 -0.000001391 7 7 -0.000001143 -0.000000439 0.000003688 8 7 -0.000001381 -0.000002683 0.000004653 9 7 -0.000000364 0.000004828 0.000000345 10 6 0.000000012 -0.000000268 -0.000000019 11 6 0.000000420 -0.000000564 -0.000001797 12 6 -0.000000218 -0.000001840 0.000001282 13 6 0.000000057 -0.000000218 -0.000000130 14 6 0.000000620 0.000001017 -0.000003116 15 6 0.000000419 -0.000000894 -0.000001722 16 6 0.000000190 -0.000001741 -0.000000549 17 6 -0.000000135 0.000001411 0.000000135 18 6 0.000000371 -0.000000792 -0.000001372 19 6 0.000000292 -0.000001706 -0.000000673 20 6 -0.000000117 0.000001509 0.000000032 21 6 -0.000000447 -0.000002648 0.000003803 22 6 0.000000461 -0.000002262 -0.000001661 23 6 0.000000054 -0.000000065 -0.000000420 24 6 0.000000170 0.000000465 -0.000000983 25 6 -0.000000618 0.000000021 0.000005631 26 6 0.000000254 -0.000000177 -0.000001038 27 6 -0.000000002 0.000002346 -0.000000635 28 6 0.000000117 0.000000922 -0.000000713 29 6 -0.000000155 0.000003444 -0.000000201 30 6 -0.000000117 0.000002745 -0.000000311 31 6 -0.000000403 0.000003854 0.000000154 32 1 0.000000657 -0.000001822 -0.000002399 33 1 -0.000000246 -0.000001623 0.000001648 34 1 0.000000054 -0.000003156 0.000000785 35 1 0.000000416 0.000002194 -0.000002581 36 1 0.000000594 0.000001337 -0.000003178 37 1 0.000000908 0.000000720 -0.000004418 38 1 -0.000000514 0.000001440 0.000001922 39 1 -0.000000271 0.000002612 0.000000475 40 1 0.000000411 -0.000002921 -0.000001017 41 1 -0.000000238 0.000002768 0.000000237 42 1 -0.000000364 -0.000004180 0.000003104 43 1 0.000000591 -0.000003372 -0.000001664 44 1 -0.000001387 0.000000404 0.000006205 45 1 0.000000399 -0.000001599 -0.000001331 46 1 -0.000000057 0.000002859 -0.000000543 47 1 0.000000114 0.000000364 -0.000000724 48 1 -0.000000344 0.000004854 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 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 0.000000422 RMS 0.000000055 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.09D-12 DEPred=-1.15D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.26964783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.041404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564373 2.599748 2 9 0 -3.557551 -0.955310 1.729926 3 9 0 -6.923242 -0.957193 -1.512706 4 8 0 -0.782803 0.323101 -1.210242 5 7 0 -2.190554 1.985938 0.815604 6 7 0 1.565211 -1.041313 0.233667 7 7 0 -1.982725 2.729270 -0.292241 8 7 0 -3.806399 3.454600 0.811075 9 7 0 8.667100 0.760883 -1.745556 10 6 0 -1.503991 -0.181536 -0.113307 11 6 0 -0.863007 -1.542942 0.272745 12 6 0 -1.380973 0.814011 1.059729 13 6 0 -2.968602 -0.394066 -0.487073 14 6 0 -0.774513 -2.470672 -0.935648 15 6 0 0.493458 -1.360920 0.887022 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407209 -0.213261 -1.795954 18 6 0 2.658376 -0.932553 1.061917 19 6 0 -5.260544 -0.969104 0.133822 20 6 0 -4.733945 -0.399375 -2.159470 21 6 0 -3.286361 2.421587 1.449613 22 6 0 2.399051 -1.179715 2.382775 23 6 0 -5.637133 -0.774504 -1.182901 24 6 0 3.955789 -0.572925 0.480534 25 6 0 -2.976782 3.597030 -0.247063 26 6 0 5.120958 -0.528546 1.253773 27 6 0 4.037082 -0.265650 -0.881597 28 6 0 6.333036 -0.185170 0.687665 29 6 0 5.244461 0.078346 -1.459406 30 6 0 6.401145 0.120765 -0.675784 31 6 0 7.651173 0.474072 -1.265738 32 1 0 -1.516319 -1.984649 1.025797 33 1 0 -0.338654 1.115816 1.145265 34 1 0 -1.705263 0.377016 1.998952 35 1 0 -0.101527 -2.047642 -1.677059 36 1 0 -1.756192 -2.607061 -1.386134 37 1 0 -0.393821 -3.444339 -0.632715 38 1 0 -1.026851 1.259209 -1.300684 39 1 0 -2.679463 0.074664 -2.539641 40 1 0 -5.971752 -1.258839 0.891602 41 1 0 -5.066908 -0.258240 -3.176691 42 1 0 -3.653789 1.967928 2.354801 43 1 0 3.073764 -1.158449 3.221043 44 1 0 -3.098796 4.356370 -1.001103 45 1 0 5.085990 -0.768499 2.306841 46 1 0 3.137369 -0.300045 -1.477285 47 1 0 7.227816 -0.154549 1.292070 48 1 0 5.298358 0.314809 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941212 3.369808 6.039982 2.975036 0.000000 6 N 2.557699 5.337498 8.666645 3.075658 4.858876 7 N 5.852261 4.488359 6.283968 2.841159 1.350206 8 N 7.008604 4.511487 5.880356 4.799389 2.183563 9 N 9.328481 12.824445 15.686452 9.475172 11.222698 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344871 2.384911 3.809209 12 C 3.543379 2.883948 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977127 4.290743 16 C 5.210176 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310579 5.664837 19 C 6.520936 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583626 21 C 5.785897 3.399346 5.780864 4.212632 1.338862 22 C 1.710311 5.996472 10.105911 5.029157 5.791533 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066796 5.110366 6.666151 25 C 6.972018 4.996957 6.157707 4.057076 2.083995 26 C 4.692372 8.702033 12.365270 6.453764 7.744213 27 C 4.963143 8.060654 11.000238 4.866820 6.836197 28 C 6.063410 9.975126 13.459813 7.382111 8.796685 29 C 6.277319 9.418901 12.211805 6.037376 8.005874 30 C 6.748412 10.301505 13.394092 7.206642 8.917421 31 C 8.171194 11.689852 14.646606 8.435510 10.172379 32 H 2.788440 2.392063 6.060898 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184694 2.297486 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910274 2.510474 5.181425 36 H 4.820698 3.960177 5.425540 3.092617 5.111943 37 H 3.909472 4.667604 7.042273 3.831247 5.900320 38 H 5.131434 4.526935 6.302763 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892257 40 H 6.938968 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648169 2.990828 5.848356 4.863902 2.123795 43 H 2.442501 6.799929 11.062957 6.058414 6.586831 44 H 7.925243 5.990235 6.566740 4.655622 3.121583 45 H 4.421344 8.664787 12.603420 6.928506 7.922044 46 H 4.892425 7.452351 10.082113 3.978364 6.234567 47 H 6.760322 10.823913 14.448649 8.405934 9.670284 48 H 7.097917 9.901306 12.328197 6.218975 8.363652 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589602 10.927280 13.014633 0.000000 10 C 3.206183 2.955333 4.401937 10.344249 0.000000 11 C 2.479799 4.452502 5.824842 10.010199 1.553488 12 C 3.578353 2.420361 3.594055 10.432460 1.543457 13 C 4.636147 3.281027 4.147206 11.760411 1.526419 14 C 2.980717 5.377094 6.881295 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074054 4.245541 12.877113 2.557947 17 C 5.434150 3.598443 4.517650 12.113646 2.540579 18 C 1.375804 6.064859 7.816863 6.845027 4.389815 19 C 6.826867 4.960201 4.705567 14.159950 3.846170 20 C 6.768941 4.565542 4.953544 13.457546 3.829731 21 C 6.083417 2.197314 1.321092 12.484081 3.520768 22 C 2.309352 6.452583 7.902830 7.752256 4.739253 23 C 7.345177 5.140467 5.021240 14.397399 4.310279 24 C 2.448508 6.838685 8.751101 5.378752 5.505909 25 C 6.509611 1.320303 1.352112 12.077633 4.057656 26 C 3.734553 7.966545 9.785660 4.820137 6.773424 27 C 2.820570 6.749442 8.844524 4.820504 5.594716 28 C 4.865311 8.866006 10.773639 3.501919 7.877853 29 C 4.202024 7.786006 9.923318 3.501742 6.886300 30 C 5.056063 8.788667 10.840625 2.586256 7.930885 31 C 6.448529 9.942112 12.019678 1.159566 9.250673 32 H 3.318611 4.916888 5.905590 10.905061 2.132821 33 H 3.018099 2.715258 4.196052 9.465011 2.150614 34 H 3.977926 3.295398 3.911182 11.034247 2.194112 35 H 2.727927 5.317472 7.084599 9.207678 2.809729 36 H 4.013358 5.452004 6.765708 10.959802 2.750794 37 H 3.219155 6.383885 7.831065 10.051000 3.485419 38 H 3.790175 2.022803 4.123731 9.716940 1.926986 39 H 5.191715 3.547278 4.890935 11.394998 2.708223 40 H 7.568753 5.763579 5.187653 15.010992 4.704393 41 H 7.498583 5.172761 5.592525 13.845929 4.699424 42 H 6.386917 3.221634 2.148621 13.041249 3.915786 43 H 3.348711 7.281868 8.626981 7.722458 5.747007 44 H 7.239655 2.096558 2.144267 12.325504 4.891235 45 H 4.094918 8.303995 9.957231 5.620078 7.044820 46 H 2.438958 6.066007 8.218873 5.636973 4.839081 47 H 5.828521 9.780620 11.619433 3.483780 8.844222 48 H 4.828578 7.985734 10.188178 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483990 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376886 22 C 3.901945 4.473698 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497124 24 C 4.919847 5.544374 6.993958 5.289874 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157109 26 C 6.148110 6.641929 8.275845 6.581945 4.716048 27 C 5.193732 5.855744 7.017960 5.293061 4.109125 28 C 7.334762 7.787344 9.377853 7.640413 5.960101 29 C 6.552105 7.126262 8.283901 6.557428 5.490832 30 C 7.512358 8.003371 9.385777 7.633684 6.287966 31 C 8.884060 9.332899 10.683614 8.931554 7.696392 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736639 39 H 3.718290 3.897201 2.125170 3.560950 4.885729 40 H 5.153929 5.039864 3.415770 5.640805 6.466018 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944657 2.859096 3.758290 6.230446 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773568 8.533616 6.910616 4.843366 46 H 4.539869 5.300281 6.186457 4.506419 3.702117 47 H 8.272126 8.666218 10.353244 8.623480 6.853537 48 H 7.012097 7.590866 8.540856 6.864702 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410790 4.182192 6.836700 4.138295 4.804041 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083569 25 C 4.525769 4.135535 7.347487 5.119592 4.766149 26 C 9.090105 9.062553 2.502867 10.451027 10.430054 27 C 8.091986 7.500417 2.474437 9.379327 8.864636 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407852 8.663122 3.750576 10.676641 10.014335 30 C 10.429535 9.877760 4.258803 11.740454 11.245537 31 C 11.772417 11.092400 5.685472 13.067285 12.448004 32 H 2.762491 3.830869 4.305379 3.980725 4.797097 33 H 4.117815 4.453453 3.631109 5.440121 5.704005 34 H 2.948165 4.200757 4.651274 4.234474 5.202709 35 H 4.557749 3.782409 4.045056 5.572969 4.940526 36 H 3.381210 2.936679 5.318397 4.156158 3.786679 37 H 4.560056 4.568752 4.300785 5.513561 5.517197 38 H 3.949289 2.842457 4.895570 4.994731 4.151019 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353313 4.695440 7.065958 4.017532 5.210519 43 H 7.544093 8.250251 2.210294 8.889739 9.512436 44 H 5.393300 4.648487 8.085406 5.858488 5.160681 45 H 9.206250 9.448578 2.733140 10.574167 10.794226 46 H 7.338490 6.552906 2.660272 8.577194 7.901445 47 H 11.206774 11.074434 4.640910 12.568380 12.452180 48 H 9.750490 8.750927 4.615154 10.960849 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761434 8.801051 0.000000 24 C 7.896515 2.531827 9.738162 0.000000 25 C 2.087154 7.657214 5.202266 8.122713 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211204 27 C 8.141782 3.764941 9.692273 1.398724 8.032262 28 C 9.995426 4.397585 12.129768 2.417553 10.092149 29 C 9.312792 4.943827 10.918466 2.418304 9.024398 30 C 10.181299 5.202190 12.082169 2.792497 10.010681 31 C 11.436590 6.605410 13.347092 4.219186 11.124028 32 H 4.767345 4.221306 4.829483 5.677520 5.908322 33 H 3.238309 3.780995 6.088313 4.662183 3.880042 34 H 2.642331 4.406373 5.187465 5.937633 4.126722 35 H 6.316110 4.846487 5.701579 4.826159 6.494174 36 H 5.972451 5.788612 4.296658 6.344201 6.424801 37 H 6.863816 4.692743 5.909572 5.329489 7.510080 38 H 3.744414 5.590440 5.040294 5.599656 3.221453 39 H 4.668031 7.182962 3.362981 7.318975 4.213238 40 H 4.590015 8.502952 2.156412 9.959695 5.817721 41 H 5.635114 9.354000 2.137026 9.740810 5.273942 42 H 1.077115 6.822412 4.895909 8.238597 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441057 44 H 3.128030 8.504422 5.727309 8.732718 1.077061 45 H 9.000430 2.719284 11.276688 2.156618 9.517802 46 H 7.565601 4.027281 8.792250 2.139469 7.354148 47 H 10.826320 5.055450 13.115515 3.397027 10.980761 48 H 9.686680 5.882197 11.069714 3.398080 9.185952 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016342 6.812739 6.247546 7.052037 34 H 6.926228 6.456401 8.163932 7.768405 8.540124 35 H 6.178332 4.575625 7.103825 5.757325 6.927430 36 H 7.654054 6.268875 8.694930 7.498395 8.630630 37 H 6.517168 5.458838 7.590533 6.699474 7.673551 38 H 6.893249 5.305116 7.759362 6.383493 7.540668 39 H 8.694851 6.926537 9.576438 7.997218 9.270034 40 H 11.122622 10.213101 12.353225 11.537710 12.547852 41 H 11.112817 9.388831 12.037330 10.458809 11.743697 42 H 9.189169 8.637861 10.351417 9.863951 10.662933 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824013 8.502830 10.603631 9.387304 10.406491 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370310 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162878 3.051399 4.246082 4.686576 0.000000 36 H 9.899818 2.502468 4.719874 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713539 4.021779 2.544965 3.482256 3.454438 39 H 10.416544 4.278554 4.487975 4.651807 3.448766 40 H 13.901121 4.516159 6.118426 4.701614 6.455987 41 H 12.881677 5.766114 6.551620 6.204151 5.486881 42 H 11.964199 4.685925 3.630315 2.540547 6.708149 43 H 6.614303 5.154665 4.596273 5.166261 5.904620 44 H 11.432589 6.842593 4.767229 5.174700 7.102950 45 H 4.570280 6.834513 5.858895 6.894064 6.664683 46 H 4.584586 5.546181 4.578774 5.999477 3.685710 47 H 2.667728 8.937564 7.673776 8.976756 8.131346 48 H 2.667347 8.015277 6.767162 8.330964 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061807 4.609112 2.381027 0.000000 40 H 4.977623 6.181688 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206931 6.988939 4.556935 5.337539 4.233903 43 H 6.830302 5.665764 6.565526 8.234420 9.341184 44 H 7.102127 8.264603 3.738330 4.569020 6.585346 45 H 7.989607 6.769744 7.381914 9.192473 11.158718 46 H 5.410876 4.803040 4.450078 5.924909 9.460814 47 H 9.690201 8.521553 8.767018 10.624911 13.251733 48 H 7.718290 7.075628 6.509063 7.981482 11.877606 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392878 7.468907 0.000000 44 H 5.468206 4.156292 9.291945 0.000000 45 H 11.550360 9.158278 2.244300 10.207717 0.000000 46 H 8.378538 8.120863 4.776525 7.797353 4.282076 47 H 13.082080 11.137487 4.688806 11.499824 2.448288 48 H 10.402340 10.322854 6.323706 9.440857 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007979089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609817563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2391 914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000627 -0.000002927 -0.000002069 2 9 0.000000407 -0.000003341 -0.000000799 3 9 0.000000101 0.000000008 -0.000000526 4 8 -0.000000252 0.000001464 0.000000628 5 7 -0.000000427 -0.000001693 0.000002496 6 7 0.000000319 0.000000272 -0.000001448 7 7 -0.000000564 0.000000276 0.000004378 8 7 -0.000000383 -0.000001311 0.000005567 9 7 -0.000000371 0.000004838 0.000000366 10 6 0.000000031 -0.000000284 0.000000029 11 6 0.000000500 -0.000000651 -0.000001864 12 6 -0.000000117 -0.000001792 0.000001404 13 6 0.000000079 -0.000000188 -0.000000184 14 6 0.000000570 0.000000987 -0.000003079 15 6 0.000000340 -0.000001309 -0.000001677 16 6 0.000000299 -0.000001729 -0.000000471 17 6 -0.000000191 0.000001391 0.000000102 18 6 0.000000428 -0.000000468 -0.000001132 19 6 0.000000154 -0.000001708 -0.000000732 20 6 -0.000000065 0.000001496 0.000000061 21 6 -0.000000981 -0.000003235 0.000003535 22 6 0.000000600 -0.000002775 -0.000001766 23 6 0.000000145 -0.000000026 -0.000000453 24 6 0.000000155 0.000000514 -0.000000936 25 6 -0.000001593 -0.000001578 0.000004612 26 6 0.000000231 -0.000000219 -0.000001087 27 6 -0.000000056 0.000002326 -0.000000499 28 6 0.000000037 0.000000887 -0.000000692 29 6 -0.000000143 0.000003478 -0.000000266 30 6 -0.000000040 0.000002747 -0.000000226 31 6 -0.000000354 0.000003865 0.000000086 32 1 0.000000607 -0.000001798 -0.000002352 33 1 -0.000000245 -0.000001644 0.000001655 34 1 0.000000004 -0.000003201 0.000000836 35 1 0.000000424 0.000002216 -0.000002607 36 1 0.000000595 0.000001330 -0.000003196 37 1 0.000000912 0.000000722 -0.000004422 38 1 -0.000000499 0.000001405 0.000001891 39 1 -0.000000285 0.000002590 0.000000487 40 1 0.000000417 -0.000002915 -0.000000991 41 1 -0.000000231 0.000002754 0.000000268 42 1 -0.000000460 -0.000004267 0.000003161 43 1 0.000000572 -0.000003452 -0.000001739 44 1 -0.000001363 0.000000459 0.000006254 45 1 0.000000401 -0.000001633 -0.000001370 46 1 -0.000000110 0.000002884 -0.000000577 47 1 0.000000125 0.000000341 -0.000000736 48 1 -0.000000351 0.000004892 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000085 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.36D-11 DEPred=-2.04D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.02369216D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Quartic linear search produced a step of -0.24013. Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 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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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 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0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 0.00000 0.00000 -0.00000 -0.00000 0.00737 D103 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 0.00000 0.00000 -0.00001 -0.00000 -3.13393 D105 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00047 D107 -0.00145 -0.00000 -0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 -0.00000 0.00000 0.00000 3.13459 D112 -0.00411 -0.00000 -0.00000 0.00000 0.00000 -0.00410 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13895 D120 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.610831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564382 2.599739 2 9 0 -3.557547 -0.955316 1.729927 3 9 0 -6.923247 -0.957192 -1.512696 4 8 0 -0.782808 0.323108 -1.210244 5 7 0 -2.190552 1.985939 0.815608 6 7 0 1.565212 -1.041310 0.233662 7 7 0 -1.982721 2.729274 -0.292235 8 7 0 -3.806399 3.454599 0.811079 9 7 0 8.667107 0.760881 -1.745547 10 6 0 -1.503993 -0.181534 -0.113308 11 6 0 -0.863007 -1.542941 0.272737 12 6 0 -1.380972 0.814011 1.059730 13 6 0 -2.968605 -0.394064 -0.487071 14 6 0 -0.774512 -2.470664 -0.935660 15 6 0 0.493458 -1.360920 0.887015 16 6 0 -3.929609 -0.773162 0.442980 17 6 0 -3.407215 -0.213254 -1.795950 18 6 0 2.658377 -0.932556 1.061913 19 6 0 -5.260544 -0.969107 0.133828 20 6 0 -4.733953 -0.399368 -2.159464 21 6 0 -3.286363 2.421584 1.449613 22 6 0 2.399052 -1.179730 2.382768 23 6 0 -5.637137 -0.774503 -1.182893 24 6 0 3.955790 -0.572926 0.480533 25 6 0 -2.976784 3.597028 -0.247061 26 6 0 5.120952 -0.528514 1.253781 27 6 0 4.037093 -0.265683 -0.881605 28 6 0 6.333031 -0.185140 0.687676 29 6 0 5.244473 0.078313 -1.459411 30 6 0 6.401149 0.120763 -0.675780 31 6 0 7.651178 0.474070 -1.265731 32 1 0 -1.516318 -1.984651 1.025788 33 1 0 -0.338653 1.115815 1.145265 34 1 0 -1.705262 0.377014 1.998953 35 1 0 -0.101527 -2.047630 -1.677069 36 1 0 -1.756192 -2.607052 -1.386147 37 1 0 -0.393821 -3.444333 -0.632732 38 1 0 -1.026854 1.259216 -1.300681 39 1 0 -2.679473 0.074675 -2.539638 40 1 0 -5.971750 -1.258846 0.891609 41 1 0 -5.066919 -0.258230 -3.176682 42 1 0 -3.653792 1.967923 2.354800 43 1 0 3.073765 -1.158476 3.221036 44 1 0 -3.098797 4.356370 -1.001099 45 1 0 5.085977 -0.768439 2.306855 46 1 0 3.137386 -0.300102 -1.477300 47 1 0 7.227805 -0.154494 1.292088 48 1 0 5.298376 0.314751 -2.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941214 3.369812 6.039984 2.975033 0.000000 6 N 2.557699 5.337496 8.666647 3.075662 4.858874 7 N 5.852262 4.488365 6.283976 2.841156 1.350206 8 N 7.008607 4.511493 5.880355 4.799384 2.183563 9 N 9.328481 12.824446 15.686463 9.475183 11.222702 10 C 3.786648 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119175 6.344871 2.384911 3.809209 12 C 3.543381 2.883949 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822543 14 C 3.954063 4.140884 6.358498 2.807245 4.993337 15 C 1.743265 4.157602 7.805711 2.977129 4.290743 16 C 5.210172 1.351978 3.580559 3.719853 3.282652 17 C 6.197015 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251757 9.921528 4.310585 5.664838 19 C 6.520931 2.334078 2.340035 4.850409 4.315318 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785901 3.399348 5.780858 4.212627 1.338862 22 C 1.710311 5.996468 10.105910 5.029164 5.791538 23 C 7.462314 3.583562 1.340232 4.976947 4.846957 24 C 3.971400 7.626103 11.066800 5.110374 6.666153 25 C 6.972021 4.996960 6.157705 4.057069 2.083995 26 C 4.692372 8.702024 12.365270 6.453764 7.744196 27 C 4.963143 8.060661 11.000250 4.866839 6.836220 28 C 6.063410 9.975119 13.459815 7.382113 8.796672 29 C 6.277319 9.418907 12.211818 6.037394 8.005894 30 C 6.748412 10.301505 13.394101 7.206652 8.917424 31 C 8.171194 11.689852 14.646616 8.435520 10.172383 32 H 2.788438 2.392062 6.060895 3.296001 4.032909 33 H 3.236825 3.872040 7.397228 2.524694 2.072516 34 H 3.184695 2.297486 6.429553 3.339576 2.055346 35 H 4.386819 4.974420 6.910277 2.510472 5.181423 36 H 4.820697 3.960180 5.425542 3.092612 5.111942 37 H 3.909471 4.667604 7.042273 3.831245 5.900320 38 H 5.131435 4.526936 6.302766 0.971616 2.522102 39 H 6.390513 4.478961 4.486533 2.329452 3.892255 40 H 6.938961 2.573574 2.603272 5.817687 4.983157 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648174 2.990828 5.848346 4.863898 2.123796 43 H 2.442501 6.799925 11.062955 6.058423 6.586841 44 H 7.925245 5.990239 6.566741 4.655615 3.121582 45 H 4.421343 8.664772 12.603414 6.928499 7.922013 46 H 4.892426 7.452364 10.082130 3.978395 6.234607 47 H 6.760321 10.823902 14.448647 8.405932 9.670261 48 H 7.097918 9.901317 12.328216 6.219000 8.363684 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589603 10.927283 13.014638 0.000000 10 C 3.206185 2.955334 4.401935 10.344255 0.000000 11 C 2.479799 4.452502 5.824841 10.010201 1.553488 12 C 3.578352 2.420360 3.594055 10.432463 1.543457 13 C 4.636149 3.281032 4.147204 11.760419 1.526419 14 C 2.980718 5.377093 6.881292 10.012141 2.539394 15 C 1.295252 4.924610 6.456297 8.845392 2.526145 16 C 5.505340 4.074061 4.245544 12.877118 2.557947 17 C 5.434154 3.598447 4.517643 12.113659 2.540580 18 C 1.375804 6.064858 7.816865 6.845027 4.389818 19 C 6.826868 4.960209 4.705569 14.159956 3.846170 20 C 6.768945 4.565547 4.953538 13.457559 3.829731 21 C 6.083416 2.197314 1.321092 12.484087 3.520765 22 C 2.309352 6.452588 7.902838 7.752256 4.739257 23 C 7.345178 5.140475 5.021238 14.397409 4.310279 24 C 2.448508 6.838685 8.751103 5.378752 5.505912 25 C 6.509608 1.320302 1.352112 12.077640 4.057651 26 C 3.734554 7.966526 9.785642 4.820137 6.773421 27 C 2.820570 6.749466 8.844549 4.820504 5.594729 28 C 4.865312 8.865990 10.773625 3.501919 7.877851 29 C 4.202025 7.786028 9.923342 3.501742 6.886313 30 C 5.056064 8.788670 10.840630 2.586256 7.930891 31 C 6.448530 9.942115 12.019683 1.159567 9.250679 32 H 3.318611 4.916890 5.905592 10.905062 2.132821 33 H 3.018097 2.715256 4.196053 9.465013 2.150613 34 H 3.977925 3.295398 3.911183 11.034249 2.194113 35 H 2.727929 5.317469 7.084595 9.207680 2.809729 36 H 4.013359 5.452003 6.765705 10.959804 2.750793 37 H 3.219156 6.383883 7.831063 10.050999 3.485419 38 H 3.790176 2.022799 4.123725 9.716950 1.926986 39 H 5.191721 3.547278 4.890926 11.395013 2.708223 40 H 7.568752 5.763588 5.187658 15.010996 4.704393 41 H 7.498588 5.172765 5.592518 13.845945 4.699424 42 H 6.386917 3.221635 2.148621 13.041256 3.915783 43 H 3.348711 7.281877 8.626994 7.722458 5.747011 44 H 7.239651 2.096557 2.144267 12.325511 4.891231 45 H 4.094921 8.303960 9.957196 5.620078 7.044810 46 H 2.438957 6.066052 8.218917 5.636972 4.839104 47 H 5.828522 9.780593 11.619406 3.483780 8.844217 48 H 4.828578 7.985771 10.188216 3.483552 7.230020 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166321 3.065133 1.390050 3.838854 4.483988 17 C 3.538436 3.649088 1.392205 3.573111 4.871416 18 C 3.659987 4.400777 5.861079 4.259202 2.213811 19 C 4.436994 4.368968 2.443190 4.850047 5.816300 20 C 4.712492 4.803954 2.431744 4.633047 6.126291 21 C 4.793240 2.523255 3.432140 5.994415 5.376886 22 C 3.901945 4.473703 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544375 6.993961 5.289875 3.574060 25 C 5.581893 3.464030 3.998311 6.491615 6.157106 26 C 6.148111 6.641917 8.275843 6.581953 4.716049 27 C 5.193733 5.855762 7.017973 5.293053 4.109125 28 C 7.334764 7.787335 9.377852 7.640420 5.960102 29 C 6.552107 7.126278 8.283914 6.557422 5.490833 30 C 7.512360 8.003374 9.385784 7.633685 6.287967 31 C 8.884062 9.332903 10.683621 8.931555 7.696393 32 H 1.090417 2.802138 2.632081 2.152617 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625513 34 H 2.715776 1.085481 2.893253 4.193748 3.015160 35 H 2.153209 4.161254 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217852 2.427992 2.676881 3.756185 3.736640 39 H 3.718291 3.897200 2.125170 3.560951 4.885732 40 H 5.153928 5.039865 3.415770 5.640806 6.466015 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944657 2.859096 3.758283 6.230444 5.516817 43 H 4.933402 5.329788 7.130541 5.814568 3.485201 44 H 6.436092 4.443675 4.779936 7.212140 7.011182 45 H 6.334658 6.773544 8.533608 6.910631 4.843368 46 H 4.539870 5.300314 6.186477 4.506402 3.702117 47 H 8.272128 8.666201 10.353240 8.623491 6.853538 48 H 7.012098 7.590891 8.540874 6.864691 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743603 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081342 2.420969 0.000000 21 C 3.410788 4.182183 6.836702 4.138292 4.804032 22 C 6.631743 7.218622 1.368577 7.985706 8.492384 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888030 7.715283 1.466499 9.231358 9.083575 25 C 4.525770 4.135527 7.347488 5.119593 4.766142 26 C 9.090099 9.062554 2.502867 10.451023 10.430056 27 C 8.091996 7.500433 2.474437 9.379337 8.864651 28 C 10.282384 10.051945 3.768524 11.633243 11.429358 29 C 9.407862 8.663139 3.750577 10.676651 10.014351 30 C 10.429539 9.877771 4.258803 11.740458 11.245548 31 C 11.772421 11.092412 5.685472 13.067291 12.448016 32 H 2.762489 3.830868 4.305378 3.980723 4.797095 33 H 4.117815 4.453453 3.631110 5.440121 5.704005 34 H 2.948165 4.200756 4.651275 4.234473 5.202707 35 H 4.557750 3.782412 4.045057 5.572972 4.940530 36 H 3.381212 2.936679 5.318397 4.156160 3.786680 37 H 4.560056 4.568752 4.300785 5.513561 5.517197 38 H 3.949291 2.842460 4.895574 4.994735 4.151023 39 H 3.343304 1.079622 6.517540 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837454 3.391507 1.079593 42 H 3.353308 4.695430 7.065961 4.017525 5.210508 43 H 7.544091 8.250255 2.210294 8.889737 9.512438 44 H 5.393302 4.648480 8.085407 5.858491 5.160677 45 H 9.206239 9.448574 2.733141 10.574158 10.794222 46 H 7.338506 6.552929 2.660273 8.577209 7.901466 47 H 11.206767 11.074434 4.640909 12.568374 12.452181 48 H 9.750504 8.750949 4.615154 10.960864 10.063896 21 22 23 24 25 21 C 0.000000 22 C 6.794423 0.000000 23 C 4.761428 8.801050 0.000000 24 C 7.896518 2.531826 9.738166 0.000000 25 C 2.087154 7.657221 5.202264 8.122715 0.000000 26 C 8.912036 3.017853 11.033331 1.399103 9.211187 27 C 8.141805 3.764943 9.692286 1.398724 8.032288 28 C 9.995415 4.397584 12.129770 2.417553 10.092135 29 C 9.312814 4.943828 10.918479 2.418304 9.024423 30 C 10.181305 5.202190 12.082177 2.792498 10.010687 31 C 11.436595 6.605410 13.347102 4.219186 11.124034 32 H 4.767347 4.221305 4.829481 5.677520 5.908321 33 H 3.238311 3.781001 6.088313 4.662184 3.880042 34 H 2.642332 4.406377 5.187464 5.937634 4.126722 35 H 6.316106 4.846486 5.701582 4.826160 6.494166 36 H 5.972447 5.788611 4.296659 6.344202 6.424793 37 H 6.863814 4.692739 5.909572 5.329488 7.510074 38 H 3.744409 5.590446 5.040297 5.599662 3.221445 39 H 4.668021 7.182968 3.362981 7.318985 4.213227 40 H 4.590014 8.502948 2.156413 9.959695 5.817724 41 H 5.635104 9.354003 2.137026 9.740818 5.273933 42 H 1.077115 6.822420 4.895899 8.238600 3.143566 43 H 7.510393 1.076282 9.768411 2.937890 8.441070 44 H 3.128030 8.504428 5.727309 8.732720 1.077061 45 H 9.000399 2.719281 11.276682 2.156618 9.517768 46 H 7.565642 4.027283 8.792268 2.139469 7.354195 47 H 10.826298 5.055448 13.115513 3.397027 10.980735 48 H 9.686715 5.882198 11.069732 3.398080 9.185993 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367460 33 H 5.702884 5.016362 6.812727 6.247563 7.052039 34 H 6.926216 6.456416 8.163922 7.768417 8.540126 35 H 6.178340 4.575617 7.103832 5.757319 6.927431 36 H 7.654061 6.268869 8.694937 7.498390 8.630632 37 H 6.517181 5.458823 7.590543 6.699461 7.673550 38 H 6.893242 5.305139 7.759358 6.383515 7.540677 39 H 8.694855 6.926556 9.576444 7.997238 9.270048 40 H 11.122616 10.213109 12.353221 11.537718 12.547854 41 H 11.112820 9.388848 12.037336 10.458828 11.743710 42 H 9.189156 8.637883 10.351407 9.863972 10.662938 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823994 8.502857 10.603615 9.387330 10.406496 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370313 3.318744 0.000000 34 H 9.910123 2.561292 1.772633 0.000000 35 H 8.162880 3.051399 4.246079 4.686577 0.000000 36 H 9.899820 2.502468 4.719872 4.512886 1.770736 37 H 8.970874 2.478176 4.894820 4.821653 1.768291 38 H 8.713548 4.021779 2.544963 3.482255 3.454437 39 H 10.416559 4.278553 4.487975 4.651806 3.448769 40 H 13.901125 4.516157 6.118426 4.701613 6.455990 41 H 12.881692 5.766112 6.551620 6.204150 5.486885 42 H 11.964205 4.685927 3.630318 2.540549 6.708146 43 H 6.614303 5.154662 4.596284 5.166267 5.904618 44 H 11.432595 6.842591 4.767229 5.174700 7.102941 45 H 4.570280 6.834516 5.858866 6.894040 6.664697 46 H 4.584586 5.546180 4.578811 5.999504 3.685691 47 H 2.667728 8.937566 7.673756 8.976739 8.131358 48 H 2.667348 8.015276 6.767188 8.330984 5.952919 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792730 0.000000 39 H 3.061805 4.609112 2.381029 0.000000 40 H 4.977625 6.181688 5.966470 4.938707 0.000000 41 H 4.436653 6.201675 4.705757 2.493301 4.286134 42 H 6.206928 6.988939 4.556930 5.337529 4.233898 43 H 6.830300 5.665759 6.565534 8.234426 9.341180 44 H 7.102118 8.264596 3.738322 4.569009 6.585351 45 H 7.989621 6.769768 7.381897 9.192472 11.158707 46 H 5.410862 4.803009 4.450119 5.924935 9.460828 47 H 9.690211 8.521570 8.767008 10.624914 13.251726 48 H 7.718281 7.075606 6.509095 7.981507 11.877620 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392881 7.468920 0.000000 44 H 5.468199 4.156292 9.291957 0.000000 45 H 11.550359 9.158250 2.244293 10.207681 0.000000 46 H 8.378560 8.120900 4.776528 7.797401 4.282076 47 H 13.082084 11.137467 4.688803 11.499796 2.448287 48 H 10.402364 10.322886 6.323708 9.440901 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005516358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607354844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003348 -0.000001977 2 9 0.000000393 -0.000003354 -0.000000838 3 9 0.000000114 0.000000020 -0.000000541 4 8 -0.000000210 0.000001373 0.000000649 5 7 -0.000000852 -0.000001799 0.000003153 6 7 0.000000209 0.000000139 -0.000001403 7 7 -0.000001078 -0.000000610 0.000003666 8 7 -0.000001220 -0.000002724 0.000004859 9 7 -0.000000458 0.000004799 0.000000395 10 6 0.000000037 -0.000000319 0.000000017 11 6 0.000000399 -0.000000581 -0.000001870 12 6 -0.000000038 -0.000001797 0.000001388 13 6 -0.000000015 -0.000000204 -0.000000042 14 6 0.000000637 0.000000984 -0.000003083 15 6 0.000000597 -0.000001068 -0.000001788 16 6 0.000000238 -0.000001658 -0.000000646 17 6 -0.000000072 0.000001367 0.000000198 18 6 0.000000255 -0.000000761 -0.000001469 19 6 0.000000292 -0.000001700 -0.000000714 20 6 -0.000000105 0.000001515 -0.000000014 21 6 -0.000000211 -0.000002692 0.000003851 22 6 0.000000434 -0.000002369 -0.000001518 23 6 0.000000058 -0.000000093 -0.000000283 24 6 0.000000195 0.000000558 -0.000001058 25 6 -0.000000765 0.000000194 0.000005475 26 6 0.000000296 -0.000000301 -0.000000995 27 6 -0.000000036 0.000002463 -0.000000614 28 6 0.000000100 0.000000959 -0.000000760 29 6 -0.000000135 0.000003420 -0.000000164 30 6 -0.000000136 0.000002746 -0.000000319 31 6 -0.000000255 0.000003893 0.000000081 32 1 0.000000627 -0.000001761 -0.000002364 33 1 -0.000000245 -0.000001623 0.000001694 34 1 0.000000032 -0.000003163 0.000000714 35 1 0.000000393 0.000002185 -0.000002563 36 1 0.000000610 0.000001332 -0.000003178 37 1 0.000000911 0.000000721 -0.000004432 38 1 -0.000000534 0.000001456 0.000001860 39 1 -0.000000256 0.000002622 0.000000457 40 1 0.000000430 -0.000002913 -0.000001026 41 1 -0.000000250 0.000002770 0.000000219 42 1 -0.000000360 -0.000004171 0.000002935 43 1 0.000000612 -0.000003386 -0.000001658 44 1 -0.000001393 0.000000455 0.000006163 45 1 0.000000389 -0.000001631 -0.000001322 46 1 -0.000000079 0.000002838 -0.000000532 47 1 0.000000140 0.000000353 -0.000000704 48 1 -0.000000347 0.000004861 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 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 0.000000366 RMS 0.000000057 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 7.73D-12 DEPred=-3.61D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.86126819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 -0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13794 -0.00000 0.00000 -0.00001 -0.00001 3.13793 D5 -2.88958 0.00000 0.00000 -0.00001 -0.00001 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 -0.00000 0.00000 -0.00001 -0.00001 1.30981 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 0.00001 0.00001 -1.01142 D11 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-0.00000 -0.00122 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.843369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564379 2.599749 2 9 0 -3.557551 -0.955300 1.729928 3 9 0 -6.923243 -0.957192 -1.512703 4 8 0 -0.782803 0.323093 -1.210246 5 7 0 -2.190549 1.985937 0.815597 6 7 0 1.565209 -1.041313 0.233669 7 7 0 -1.982724 2.729264 -0.292253 8 7 0 -3.806385 3.454609 0.811075 9 7 0 8.667094 0.760899 -1.745553 10 6 0 -1.503990 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272746 12 6 0 -1.380969 0.814010 1.059724 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470679 -0.935644 15 6 0 0.493457 -1.360924 0.887024 16 6 0 -3.929610 -0.773154 0.442978 17 6 0 -3.407208 -0.213270 -1.795955 18 6 0 2.658374 -0.932556 1.061919 19 6 0 -5.260545 -0.969098 0.133825 20 6 0 -4.733945 -0.399382 -2.159471 21 6 0 -3.286349 2.421595 1.449612 22 6 0 2.399050 -1.179723 2.382776 23 6 0 -5.637134 -0.774504 -1.182899 24 6 0 3.955786 -0.572924 0.480536 25 6 0 -2.976776 3.597030 -0.247071 26 6 0 5.120959 -0.528562 1.253771 27 6 0 4.037075 -0.265628 -0.881590 28 6 0 6.333036 -0.185183 0.687663 29 6 0 5.244453 0.078372 -1.459399 30 6 0 6.401140 0.120773 -0.675781 31 6 0 7.651167 0.474085 -1.265735 32 1 0 -1.516321 -1.984649 1.025800 33 1 0 -0.338649 1.115814 1.145257 34 1 0 -1.705259 0.377019 1.998948 35 1 0 -0.101530 -2.047652 -1.677056 36 1 0 -1.756195 -2.607069 -1.386129 37 1 0 -0.393824 -3.444346 -0.632708 38 1 0 -1.026851 1.259201 -1.300693 39 1 0 -2.679463 0.074650 -2.539644 40 1 0 -5.971753 -1.258828 0.891607 41 1 0 -5.066909 -0.258252 -3.176691 42 1 0 -3.653773 1.967941 2.354804 43 1 0 3.073763 -1.158458 3.221044 44 1 0 -3.098791 4.356368 -1.001113 45 1 0 5.085994 -0.768533 2.306835 46 1 0 3.137359 -0.300010 -1.477275 47 1 0 7.227819 -0.154575 1.292064 48 1 0 5.298346 0.314851 -2.512178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941216 3.369804 6.039982 2.975036 0.000000 6 N 2.557699 5.337496 8.666644 3.075656 4.858869 7 N 5.852266 4.488353 6.283963 2.841158 1.350206 8 N 7.008605 4.511487 5.880369 4.799394 2.183562 9 N 9.328481 12.824440 15.686448 9.475166 11.222683 10 C 3.786650 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197015 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520936 2.334078 2.340035 4.850408 4.315312 20 C 7.351551 4.101264 2.349997 4.127290 4.583627 21 C 5.785898 3.399346 5.780875 4.212635 1.338861 22 C 1.710311 5.996472 10.105911 5.029160 5.791534 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066795 5.110364 6.666143 25 C 6.972023 4.996953 6.157708 4.057079 2.083995 26 C 4.692373 8.702033 12.365271 6.453767 7.744214 27 C 4.963142 8.060647 11.000234 4.866809 6.836175 28 C 6.063411 9.975125 13.459812 7.382111 8.796683 29 C 6.277318 9.418894 12.211800 6.037365 8.005852 30 C 6.748412 10.301500 13.394090 7.206637 8.917408 31 C 8.171193 11.689846 14.646603 8.435504 10.172365 32 H 2.788438 2.392065 6.060897 3.296002 4.032905 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429555 3.339575 2.055346 35 H 4.386818 4.974421 6.910275 2.510474 5.181425 36 H 4.820696 3.960181 5.425542 3.092617 5.111944 37 H 3.909468 4.667608 7.042275 3.831247 5.900320 38 H 5.131440 4.526933 6.302760 0.971616 2.522106 39 H 6.390512 4.478960 4.486533 2.329451 3.892261 40 H 6.938967 2.573574 2.603272 5.817686 4.983150 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648168 2.990831 5.848372 4.863905 2.123795 43 H 2.442501 6.799929 11.062956 6.058418 6.586834 44 H 7.925248 5.990231 6.566740 4.655624 3.121583 45 H 4.421345 8.664790 12.603422 6.928512 7.922056 46 H 4.892423 7.452341 10.082106 3.978346 6.234535 47 H 6.760323 10.823913 14.448649 8.405937 9.670288 48 H 7.097916 9.901296 12.328191 6.218960 8.363621 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927266 13.014610 0.000000 10 C 3.206180 2.955332 4.401941 10.344243 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432447 1.543457 13 C 4.636145 3.281024 4.147214 11.760405 1.526419 14 C 2.980720 5.377093 6.881301 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505339 4.074048 4.245546 12.877108 2.557947 17 C 5.434148 3.598441 4.517663 12.113641 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389814 19 C 6.826866 4.960195 4.705575 14.159946 3.846170 20 C 6.768939 4.565539 4.953560 13.457541 3.829731 21 C 6.083409 2.197314 1.321092 12.484060 3.520772 22 C 2.309352 6.452588 7.902829 7.752256 4.739254 23 C 7.345175 5.140462 5.021252 14.397394 4.310279 24 C 2.448508 6.838680 8.751090 5.378752 5.505905 25 C 6.509606 1.320303 1.352112 12.077615 4.057657 26 C 3.734552 7.966551 9.785658 4.820137 6.773425 27 C 2.820569 6.749421 8.844498 4.820504 5.594706 28 C 4.865310 8.866008 10.773633 3.501919 7.877852 29 C 4.202024 7.785983 9.923290 3.501742 6.886291 30 C 5.056063 8.788657 10.840607 2.586256 7.930880 31 C 6.448529 9.942100 12.019657 1.159566 9.250667 32 H 3.318611 4.916886 5.905593 10.905061 2.132821 33 H 3.018091 2.715260 4.196050 9.464996 2.150613 34 H 3.977919 3.295398 3.911181 11.034235 2.194112 35 H 2.727931 5.317471 7.084605 9.207682 2.809729 36 H 4.013360 5.452003 6.765717 10.959806 2.750795 37 H 3.219159 6.383883 7.831070 10.051006 3.485419 38 H 3.790172 2.022802 4.123735 9.716932 1.926986 39 H 5.191713 3.547278 4.890950 11.394993 2.708223 40 H 7.568752 5.763571 5.187658 15.010987 4.704393 41 H 7.498582 5.172759 5.592543 13.845925 4.699424 42 H 6.386909 3.221634 2.148621 13.041228 3.915790 43 H 3.348711 7.281875 8.626980 7.722458 5.747009 44 H 7.239651 2.096558 2.144267 12.325487 4.891236 45 H 4.094918 8.304011 9.957240 5.620078 7.044824 46 H 2.438957 6.065973 8.218838 5.636973 4.839066 47 H 5.828520 9.780628 11.619433 3.483780 8.844224 48 H 4.828578 7.985702 10.188141 3.483552 7.229990 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400771 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633046 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376884 22 C 3.901945 4.473699 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544366 6.993955 5.289876 3.574059 25 C 5.581897 3.464031 3.998317 6.491624 6.157109 26 C 6.148109 6.641929 8.275846 6.581943 4.716048 27 C 5.193732 5.855725 7.017952 5.293068 4.109124 28 C 7.334761 7.787341 9.377852 7.640412 5.960100 29 C 6.552105 7.126244 8.283893 6.557435 5.490832 30 C 7.512357 8.003360 9.385773 7.633687 6.287965 31 C 8.884059 9.332887 10.683609 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897202 2.125170 3.560947 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716914 3.413998 5.323699 6.974763 42 H 4.944660 2.859096 3.758299 6.230451 5.516813 43 H 4.933402 5.329782 7.130540 5.814570 3.485201 44 H 6.436097 4.443676 4.779940 7.212150 7.011185 45 H 6.334655 6.773576 8.533619 6.910610 4.843365 46 H 4.539868 5.300254 6.186446 4.506432 3.702116 47 H 8.272125 8.666220 10.353245 8.623478 6.853537 48 H 7.012096 7.590842 8.540846 6.864713 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743598 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182203 6.836692 4.138302 4.804053 22 C 6.631745 7.218619 1.368577 7.985708 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083567 25 C 4.525768 4.135541 7.347484 5.119591 4.766154 26 C 9.090105 9.062554 2.502867 10.451027 10.430055 27 C 8.091979 7.500411 2.474437 9.379322 8.864630 28 C 10.282387 10.051940 3.768524 11.633244 11.429354 29 C 9.407845 8.663115 3.750576 10.676635 10.014329 30 C 10.429531 9.877756 4.258802 11.740450 11.245533 31 C 11.772412 11.092396 5.685472 13.067281 12.448000 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631103 5.440120 5.704005 34 H 2.948165 4.200758 4.651269 4.234474 5.202710 35 H 4.557750 3.782408 4.045058 5.572971 4.940526 36 H 3.381214 2.936678 5.318398 4.156161 3.786679 37 H 4.560060 4.568751 4.300787 5.513565 5.517197 38 H 3.949286 2.842456 4.895571 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353322 4.695453 7.065949 4.017544 5.210534 43 H 7.544093 8.250252 2.210294 8.889739 9.512436 44 H 5.393297 4.648492 8.085404 5.858485 5.160686 45 H 9.206253 9.448581 2.733140 10.574169 10.794228 46 H 7.338480 6.552896 2.660272 8.577186 7.901437 47 H 11.206774 11.074435 4.640910 12.568380 12.452181 48 H 9.750480 8.750918 4.615154 10.960841 10.063866 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761445 8.801051 0.000000 24 C 7.896503 2.531827 9.738160 0.000000 25 C 2.087154 7.657216 5.202268 8.122705 0.000000 26 C 8.912048 3.017856 11.033332 1.399103 9.211208 27 C 8.141757 3.764941 9.692268 1.398723 8.032238 28 C 9.995420 4.397586 12.129768 2.417553 10.092148 29 C 9.312766 4.943827 10.918461 2.418304 9.024372 30 C 10.181282 5.202190 12.082166 2.792497 10.010667 31 C 11.436570 6.605410 13.347088 4.219186 11.124011 32 H 4.767347 4.221305 4.829482 5.677520 5.908322 33 H 3.238306 3.780997 6.088313 4.662174 3.880042 34 H 2.642330 4.406372 5.187466 5.937625 4.126722 35 H 6.316114 4.846487 5.701580 4.826162 6.494177 36 H 5.972459 5.788611 4.296660 6.344203 6.424805 37 H 6.863819 4.692740 5.909574 5.329492 7.510082 38 H 3.744418 5.590446 5.040291 5.599654 3.221455 39 H 4.668043 7.182963 3.362981 7.318973 4.213247 40 H 4.590020 8.502952 2.156412 9.959693 5.817717 41 H 5.635127 9.354000 2.137026 9.740809 5.273949 42 H 1.077114 6.822407 4.895924 8.238583 3.143566 43 H 7.510378 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504426 5.727310 8.732712 1.077061 45 H 9.000437 2.719285 11.276690 2.156617 9.517816 46 H 7.565568 4.027280 8.792243 2.139469 7.354113 47 H 10.826319 5.055451 13.115516 3.397027 10.980766 48 H 9.686647 5.882197 11.069706 3.398080 9.185916 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016319 6.812736 6.247523 7.052024 34 H 6.926227 6.456384 8.163928 7.768387 8.540113 35 H 6.178331 4.575634 7.103824 5.757333 6.927433 36 H 7.654052 6.268882 8.694930 7.498402 8.630633 37 H 6.517164 5.458851 7.590531 6.699487 7.673556 38 H 6.893254 5.305101 7.759365 6.383478 7.540662 39 H 8.694852 6.926530 9.576437 7.997211 9.270030 40 H 11.122622 10.213096 12.353224 11.537704 12.547848 41 H 11.112817 9.388827 12.037330 10.458804 11.743694 42 H 9.189163 8.637837 10.351408 9.863926 10.662914 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824018 8.502806 10.603632 9.387278 10.406478 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370296 3.318743 0.000000 34 H 9.910110 2.561286 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970881 2.478177 4.894820 4.821649 1.768291 38 H 8.713531 4.021779 2.544966 3.482257 3.454438 39 H 10.416540 4.278551 4.487976 4.651808 3.448763 40 H 13.901117 4.516160 6.118425 4.701614 6.455990 41 H 12.881674 5.766112 6.551621 6.204152 5.486879 42 H 11.964178 4.685928 3.630312 2.540546 6.708153 43 H 6.614303 5.154664 4.596277 5.166261 5.904620 44 H 11.432573 6.842593 4.767229 5.174700 7.102953 45 H 4.570281 6.834512 5.858906 6.894069 6.664678 46 H 4.584586 5.546181 4.578741 5.999454 3.685724 47 H 2.667728 8.937564 7.673779 8.976756 8.131344 48 H 2.667347 8.015277 6.767133 8.330942 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609109 2.381026 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206940 6.988944 4.556938 5.337551 4.233913 43 H 6.830301 5.665761 6.565532 8.234421 9.341184 44 H 7.102130 8.264605 3.738332 4.569028 6.585341 45 H 7.989602 6.769733 7.381926 9.192477 11.158720 46 H 5.410887 4.803061 4.450053 5.924898 9.460807 47 H 9.690198 8.521548 8.767025 10.624912 13.251733 48 H 7.718300 7.075646 6.509041 7.981471 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468212 4.156292 9.291950 0.000000 45 H 11.550362 9.158281 2.244303 10.207734 0.000000 46 H 8.378530 8.120831 4.776523 7.797317 4.282076 47 H 13.082081 11.137483 4.688808 11.499832 2.448288 48 H 10.402333 10.322822 6.323705 9.440820 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009827182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611665710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 607. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003193 -0.000002040 2 9 0.000000402 -0.000003324 -0.000000865 3 9 0.000000093 0.000000003 -0.000000524 4 8 -0.000000223 0.000001394 0.000000625 5 7 -0.000000417 -0.000001818 0.000002778 6 7 0.000000336 0.000000085 -0.000001335 7 7 -0.000000455 0.000000266 0.000004299 8 7 -0.000000584 -0.000001611 0.000005416 9 7 -0.000000354 0.000004830 0.000000355 10 6 0.000000016 -0.000000262 -0.000000006 11 6 0.000000489 -0.000000700 -0.000001864 12 6 -0.000000209 -0.000001789 0.000001342 13 6 0.000000047 -0.000000214 -0.000000146 14 6 0.000000577 0.000001023 -0.000003075 15 6 0.000000381 -0.000001026 -0.000001718 16 6 0.000000244 -0.000001769 -0.000000451 17 6 -0.000000145 0.000001410 0.000000122 18 6 0.000000369 -0.000000534 -0.000001322 19 6 0.000000290 -0.000001705 -0.000000646 20 6 -0.000000110 0.000001503 0.000000020 21 6 -0.000000877 -0.000003024 0.000003423 22 6 0.000000615 -0.000002558 -0.000001738 23 6 0.000000107 -0.000000030 -0.000000471 24 6 0.000000175 0.000000478 -0.000000918 25 6 -0.000001622 -0.000001274 0.000004786 26 6 0.000000185 -0.000000192 -0.000001044 27 6 -0.000000040 0.000002303 -0.000000558 28 6 0.000000074 0.000000884 -0.000000599 29 6 -0.000000227 0.000003450 -0.000000288 30 6 -0.000000120 0.000002736 -0.000000278 31 6 -0.000000288 0.000003894 0.000000073 32 1 0.000000607 -0.000001803 -0.000002388 33 1 -0.000000256 -0.000001631 0.000001643 34 1 0.000000029 -0.000003175 0.000000818 35 1 0.000000423 0.000002207 -0.000002600 36 1 0.000000595 0.000001335 -0.000003194 37 1 0.000000904 0.000000730 -0.000004415 38 1 -0.000000507 0.000001401 0.000001923 39 1 -0.000000295 0.000002597 0.000000472 40 1 0.000000398 -0.000002925 -0.000001006 41 1 -0.000000230 0.000002764 0.000000250 42 1 -0.000000417 -0.000004233 0.000003157 43 1 0.000000594 -0.000003428 -0.000001695 44 1 -0.000001349 0.000000414 0.000006263 45 1 0.000000407 -0.000001602 -0.000001371 46 1 -0.000000055 0.000002871 -0.000000554 47 1 0.000000132 0.000000377 -0.000000717 48 1 -0.000000339 0.000004863 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 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 0.000000450 RMS 0.000000054 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -7.73D-12 DEPred=-1.84D-11 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.95452923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -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 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.376460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564373 2.599745 2 9 0 -3.557550 -0.955314 1.729925 3 9 0 -6.923243 -0.957193 -1.512705 4 8 0 -0.782805 0.323105 -1.210241 5 7 0 -2.190555 1.985937 0.815607 6 7 0 1.565212 -1.041311 0.233665 7 7 0 -1.982726 2.729271 -0.292237 8 7 0 -3.806396 3.454604 0.811084 9 7 0 8.667104 0.760879 -1.745553 10 6 0 -1.503992 -0.181535 -0.113307 11 6 0 -0.863006 -1.542941 0.272742 12 6 0 -1.380974 0.814010 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774513 -2.470669 -0.935653 15 6 0 0.493458 -1.360919 0.887019 16 6 0 -3.929609 -0.773160 0.442977 17 6 0 -3.407210 -0.213258 -1.795953 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969106 0.133823 20 6 0 -4.733947 -0.399372 -2.159469 21 6 0 -3.286361 2.421587 1.449617 22 6 0 2.399052 -1.179721 2.382772 23 6 0 -5.637134 -0.774504 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597028 -0.247061 26 6 0 5.120956 -0.528530 1.253776 27 6 0 4.037087 -0.265666 -0.881601 28 6 0 6.333034 -0.185156 0.687669 29 6 0 5.244467 0.078329 -1.459409 30 6 0 6.401147 0.120763 -0.675783 31 6 0 7.651175 0.474069 -1.265736 32 1 0 -1.516318 -1.984649 1.025793 33 1 0 -0.338655 1.115815 1.145268 34 1 0 -1.705265 0.377014 1.998953 35 1 0 -0.101527 -2.047637 -1.677064 36 1 0 -1.756192 -2.607058 -1.386139 37 1 0 -0.393821 -3.444336 -0.632722 38 1 0 -1.026854 1.259213 -1.300682 39 1 0 -2.679466 0.074669 -2.539640 40 1 0 -5.971751 -1.258843 0.891603 41 1 0 -5.066911 -0.258236 -3.176689 42 1 0 -3.653788 1.967928 2.354806 43 1 0 3.073765 -1.158461 3.221040 44 1 0 -3.098800 4.356368 -1.001100 45 1 0 5.085984 -0.768468 2.306848 46 1 0 3.137377 -0.300072 -1.477292 47 1 0 7.227811 -0.154522 1.292077 48 1 0 5.298366 0.314779 -2.512194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941210 3.369808 6.039982 2.975034 0.000000 6 N 2.557699 5.337498 8.666646 3.075659 4.858875 7 N 5.852258 4.488360 6.283969 2.841157 1.350206 8 N 7.008602 4.511493 5.880364 4.799390 2.183563 9 N 9.328481 12.824447 15.686456 9.475177 11.222703 10 C 3.786647 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543377 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140882 6.358497 2.807248 4.993337 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197014 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251760 9.921527 4.310580 5.664838 19 C 6.520935 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583625 21 C 5.785896 3.399349 5.780866 4.212632 1.338862 22 C 1.710311 5.996472 10.105911 5.029159 5.791536 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066798 5.110368 6.666153 25 C 6.972017 4.996956 6.157703 4.057073 2.083995 26 C 4.692372 8.702030 12.365270 6.453763 7.744206 27 C 4.963143 8.060658 11.000243 4.866828 6.836209 28 C 6.063410 9.975124 13.459813 7.382111 8.796680 29 C 6.277319 9.418905 12.211810 6.037384 8.005886 30 C 6.748412 10.301506 13.394095 7.206646 8.917424 31 C 8.171194 11.689853 14.646610 8.435514 10.172384 32 H 2.788439 2.392062 6.060897 3.296001 4.032906 33 H 3.236819 3.872039 7.397228 2.524694 2.072516 34 H 3.184693 2.297484 6.429552 3.339576 2.055346 35 H 4.386820 4.974418 6.910274 2.510474 5.181424 36 H 4.820698 3.960177 5.425540 3.092617 5.111942 37 H 3.909473 4.667603 7.042273 3.831247 5.900320 38 H 5.131433 4.526934 6.302763 0.971616 2.522104 39 H 6.390511 4.478961 4.486533 2.329452 3.892257 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648168 2.990832 5.848360 4.863902 2.123796 43 H 2.442501 6.799929 11.062957 6.058418 6.586836 44 H 7.925241 5.990235 6.566737 4.655618 3.121582 45 H 4.421344 8.664781 12.603417 6.928501 7.922030 46 H 4.892425 7.452358 10.082120 3.978378 6.234587 47 H 6.760321 10.823909 14.448648 8.405932 9.670275 48 H 7.097917 9.901312 12.328204 6.218987 8.363670 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927285 13.014636 0.000000 10 C 3.206184 2.955333 4.401939 10.344253 0.000000 11 C 2.479799 4.452501 5.824844 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432464 1.543457 13 C 4.636148 3.281028 4.147211 11.760414 1.526419 14 C 2.980718 5.377093 6.881298 10.012141 2.539395 15 C 1.295252 4.924610 6.456297 8.845391 2.526145 16 C 5.505340 4.074055 4.245548 12.877116 2.557947 17 C 5.434151 3.598444 4.517655 12.113651 2.540580 18 C 1.375804 6.064858 7.816863 6.845027 4.389816 19 C 6.826867 4.960202 4.705575 14.159953 3.846170 20 C 6.768942 4.565543 4.953551 13.457551 3.829731 21 C 6.083417 2.197314 1.321092 12.484085 3.520769 22 C 2.309352 6.452586 7.902832 7.752256 4.739255 23 C 7.345177 5.140469 5.021247 14.397403 4.310279 24 C 2.448508 6.838686 8.751101 5.378752 5.505910 25 C 6.509610 1.320303 1.352112 12.077640 4.057653 26 C 3.734553 7.966537 9.785650 4.820137 6.773423 27 C 2.820570 6.749455 8.844536 4.820504 5.594722 28 C 4.865311 8.866000 10.773631 3.501919 7.877852 29 C 4.202024 7.786019 9.923330 3.501742 6.886306 30 C 5.056064 8.788671 10.840627 2.586256 7.930888 31 C 6.448530 9.942117 12.019680 1.159567 9.250676 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018099 2.715258 4.196050 9.465015 2.150614 34 H 3.977927 3.295398 3.911182 11.034252 2.194112 35 H 2.727929 5.317471 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765712 10.959803 2.750794 37 H 3.219156 6.383884 7.831068 10.050999 3.485419 38 H 3.790176 2.022801 4.123730 9.716947 1.926986 39 H 5.191716 3.547278 4.890939 11.395004 2.708223 40 H 7.568752 5.763580 5.187661 15.010994 4.704393 41 H 7.498584 5.172761 5.592531 13.845935 4.699424 42 H 6.386917 3.221634 2.148621 13.041253 3.915788 43 H 3.348711 7.281873 8.626985 7.722458 5.747009 44 H 7.239654 2.096558 2.144267 12.325512 4.891232 45 H 4.094920 8.303979 9.957212 5.620078 7.044815 46 H 2.438957 6.066030 8.218895 5.636973 4.839092 47 H 5.828522 9.780608 11.619418 3.483780 8.844220 48 H 4.828578 7.985755 10.188198 3.483552 7.230011 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400777 5.861078 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432147 5.994419 5.376886 22 C 3.901946 4.473700 6.137180 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581894 3.464030 3.998311 6.491618 6.157107 26 C 6.148111 6.641924 8.275844 6.581949 4.716049 27 C 5.193733 5.855754 7.017965 5.293057 4.109125 28 C 7.334763 7.787341 9.377852 7.640417 5.960101 29 C 6.552106 7.126272 8.283907 6.557425 5.490833 30 C 7.512359 8.003374 9.385780 7.633684 6.287966 31 C 8.884061 9.332903 10.683617 8.931554 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715775 1.085481 2.893252 4.193746 3.015160 35 H 2.153209 4.161256 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758292 6.230448 5.516817 43 H 4.933402 5.329784 7.130541 5.814570 3.485201 44 H 6.436093 4.443675 4.779936 7.212144 7.011183 45 H 6.334657 6.773557 8.533612 6.910623 4.843367 46 H 4.539869 5.300298 6.186466 4.506411 3.702117 47 H 8.272127 8.666211 10.353242 8.623486 6.853538 48 H 7.012097 7.590880 8.540864 6.864697 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410792 4.182193 6.836700 4.138298 4.804042 22 C 6.631745 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525767 4.135530 7.347487 5.119589 4.766144 26 C 9.090103 9.062553 2.502867 10.451026 10.430054 27 C 8.091991 7.500424 2.474437 9.379331 8.864641 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407857 8.663129 3.750576 10.676645 10.014341 30 C 10.429537 9.877764 4.258803 11.740456 11.245541 31 C 11.772419 11.092405 5.685472 13.067288 12.448009 32 H 2.762490 3.830868 4.305379 3.980724 4.797097 33 H 4.117814 4.453454 3.631109 5.440120 5.704005 34 H 2.948164 4.200756 4.651276 4.234472 5.202707 35 H 4.557749 3.782409 4.045057 5.572969 4.940527 36 H 3.381210 2.936679 5.318398 4.156158 3.786679 37 H 4.560056 4.568752 4.300786 5.513561 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353317 4.695442 7.065958 4.017536 5.210521 43 H 7.544093 8.250253 2.210294 8.889739 9.512437 44 H 5.393298 4.648483 8.085406 5.858486 5.160677 45 H 9.206245 9.448575 2.733140 10.574163 10.794223 46 H 7.338497 6.552916 2.660272 8.577201 7.901453 47 H 11.206771 11.074433 4.640909 12.568377 12.452180 48 H 9.750496 8.750936 4.615154 10.960855 10.063883 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761436 8.801051 0.000000 24 C 7.896516 2.531827 9.738163 0.000000 25 C 2.087154 7.657217 5.202262 8.122715 0.000000 26 C 8.912043 3.017854 11.033331 1.399103 9.211197 27 C 8.141793 3.764942 9.692278 1.398724 8.032276 28 C 9.995421 4.397585 12.129769 2.417553 10.092144 29 C 9.312804 4.943827 10.918471 2.418304 9.024413 30 C 10.181303 5.202190 12.082172 2.792497 10.010687 31 C 11.436594 6.605410 13.347096 4.219186 11.124034 32 H 4.767347 4.221306 4.829483 5.677521 5.908319 33 H 3.238308 3.780997 6.088313 4.662185 3.880042 34 H 2.642331 4.406377 5.187463 5.937635 4.126721 35 H 6.316111 4.846487 5.701579 4.826160 6.494171 36 H 5.972453 5.788612 4.296658 6.344202 6.424797 37 H 6.863817 4.692741 5.909572 5.329489 7.510077 38 H 3.744413 5.590443 5.040294 5.599659 3.221449 39 H 4.668031 7.182964 3.362981 7.318978 4.213233 40 H 4.590018 8.502952 2.156413 9.959695 5.817719 41 H 5.635114 9.354001 2.137026 9.740812 5.273936 42 H 1.077115 6.822414 4.895912 8.238598 3.143566 43 H 7.510385 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504425 5.727306 8.732719 1.077061 45 H 9.000414 2.719283 11.276685 2.156618 9.517786 46 H 7.565622 4.027282 8.792258 2.139469 7.354172 47 H 10.826309 5.055449 13.115514 3.397027 10.980750 48 H 9.686699 5.882198 11.069721 3.398080 9.185975 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702893 5.016354 6.812735 6.247557 7.052041 34 H 6.926224 6.456410 8.163930 7.768413 8.540128 35 H 6.178336 4.575622 7.103828 5.757322 6.927430 36 H 7.654057 6.268873 8.694934 7.498393 8.630631 37 H 6.517174 5.458831 7.590538 6.699468 7.673550 38 H 6.893246 5.305128 7.759361 6.383505 7.540674 39 H 8.694851 6.926544 9.576439 7.997226 9.270039 40 H 11.122620 10.213105 12.353224 11.537713 12.547853 41 H 11.112817 9.388837 12.037332 10.458816 11.743701 42 H 9.189161 8.637872 10.351412 9.863962 10.662936 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824005 8.502844 10.603625 9.387319 10.406497 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370315 3.318742 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246082 4.686577 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970873 2.478177 4.894821 4.821650 1.768291 38 H 8.713545 4.021779 2.544966 3.482256 3.454439 39 H 10.416550 4.278554 4.487976 4.651807 3.448766 40 H 13.901123 4.516158 6.118425 4.701612 6.455987 41 H 12.881682 5.766114 6.551621 6.204150 5.486881 42 H 11.964202 4.685927 3.630315 2.540547 6.708151 43 H 6.614303 5.154664 4.596278 5.166266 5.904620 44 H 11.432596 6.842590 4.767229 5.174699 7.102947 45 H 4.570280 6.834515 5.858882 6.894054 6.664690 46 H 4.584586 5.546180 4.578794 5.999492 3.685701 47 H 2.667728 8.937565 7.673768 8.976751 8.131352 48 H 2.667348 8.015276 6.767178 8.330977 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977623 6.181687 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206934 6.988942 4.556935 5.337540 4.233907 43 H 6.830301 5.665762 6.565530 8.234422 9.341184 44 H 7.102123 8.264599 3.738326 4.569014 6.585345 45 H 7.989614 6.769756 7.381906 9.192472 11.158714 46 H 5.410870 4.803025 4.450098 5.924920 9.460820 47 H 9.690206 8.521561 8.767014 10.624911 13.251730 48 H 7.718285 7.075617 6.509080 7.981492 11.877612 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392879 7.468911 0.000000 44 H 5.468201 4.156292 9.291951 0.000000 45 H 11.550358 9.158262 2.244297 10.207700 0.000000 46 H 8.378546 8.120881 4.776526 7.797377 4.282076 47 H 13.082080 11.137476 4.688805 11.499813 2.448288 48 H 10.402349 10.322870 6.323707 9.440882 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006518485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608356993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2388 762. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000695 -0.000003379 -0.000002035 2 9 0.000000395 -0.000003343 -0.000000773 3 9 0.000000115 0.000000016 -0.000000531 4 8 -0.000000239 0.000001365 0.000000629 5 7 -0.000000672 -0.000001686 0.000003305 6 7 0.000000258 0.000000162 -0.000001465 7 7 -0.000001261 -0.000000754 0.000003501 8 7 -0.000001393 -0.000002890 0.000004600 9 7 -0.000000531 0.000004793 0.000000423 10 6 0.000000022 -0.000000331 0.000000035 11 6 0.000000412 -0.000000581 -0.000001845 12 6 -0.000000158 -0.000001800 0.000001348 13 6 0.000000034 -0.000000218 -0.000000109 14 6 0.000000620 0.000001021 -0.000003071 15 6 0.000000485 -0.000000989 -0.000001689 16 6 0.000000207 -0.000001704 -0.000000673 17 6 -0.000000083 0.000001398 0.000000210 18 6 0.000000292 -0.000000809 -0.000001384 19 6 0.000000248 -0.000001690 -0.000000725 20 6 -0.000000129 0.000001496 0.000000016 21 6 -0.000000179 -0.000002696 0.000003881 22 6 0.000000437 -0.000002374 -0.000001548 23 6 0.000000106 -0.000000076 -0.000000316 24 6 0.000000175 0.000000499 -0.000001062 25 6 -0.000000548 0.000000451 0.000005709 26 6 0.000000288 -0.000000204 -0.000000999 27 6 -0.000000041 0.000002355 -0.000000605 28 6 0.000000101 0.000000875 -0.000000630 29 6 -0.000000264 0.000003468 -0.000000244 30 6 -0.000000259 0.000002711 -0.000000209 31 6 0.000000055 0.000003968 -0.000000059 32 1 0.000000663 -0.000001815 -0.000002372 33 1 -0.000000252 -0.000001620 0.000001646 34 1 0.000000065 -0.000003145 0.000000752 35 1 0.000000410 0.000002197 -0.000002592 36 1 0.000000608 0.000001335 -0.000003179 37 1 0.000000915 0.000000716 -0.000004430 38 1 -0.000000504 0.000001445 0.000001878 39 1 -0.000000265 0.000002602 0.000000460 40 1 0.000000430 -0.000002908 -0.000001021 41 1 -0.000000241 0.000002761 0.000000226 42 1 -0.000000346 -0.000004152 0.000002997 43 1 0.000000593 -0.000003384 -0.000001679 44 1 -0.000001396 0.000000435 0.000006153 45 1 0.000000399 -0.000001639 -0.000001334 46 1 -0.000000081 0.000002884 -0.000000537 47 1 0.000000149 0.000000338 -0.000000727 48 1 -0.000000335 0.000004895 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 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 0.000000554 RMS 0.000000073 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 3.18D-11 DEPred=-1.38D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.40749942D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 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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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 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0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13391 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00001 -0.00001 3.13458 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.885715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564389 2.599754 2 9 0 -3.557552 -0.955281 1.729934 3 9 0 -6.923244 -0.957193 -1.512697 4 8 0 -0.782801 0.323079 -1.210252 5 7 0 -2.190540 1.985940 0.815581 6 7 0 1.565206 -1.041315 0.233675 7 7 0 -1.982717 2.729257 -0.292275 8 7 0 -3.806370 3.454619 0.811056 9 7 0 8.667080 0.760930 -1.745551 10 6 0 -1.503989 -0.181545 -0.113311 11 6 0 -0.863010 -1.542950 0.272754 12 6 0 -1.380963 0.814012 1.059715 13 6 0 -2.968601 -0.394072 -0.487073 14 6 0 -0.774519 -2.470692 -0.935631 15 6 0 0.493455 -1.360928 0.887030 16 6 0 -3.929610 -0.773146 0.442982 17 6 0 -3.407206 -0.213285 -1.795957 18 6 0 2.658372 -0.932561 1.061924 19 6 0 -5.260546 -0.969088 0.133831 20 6 0 -4.733944 -0.399397 -2.159470 21 6 0 -3.286335 2.421608 1.449598 22 6 0 2.399051 -1.179733 2.382780 23 6 0 -5.637134 -0.774506 -1.182895 24 6 0 3.955782 -0.572924 0.480540 25 6 0 -2.976764 3.597030 -0.247093 26 6 0 5.120966 -0.528612 1.253762 27 6 0 4.037058 -0.265572 -0.881574 28 6 0 6.333040 -0.185225 0.687654 29 6 0 5.244433 0.078436 -1.459383 30 6 0 6.401131 0.120789 -0.675778 31 6 0 7.651155 0.474109 -1.265733 32 1 0 -1.516325 -1.984647 1.025810 33 1 0 -0.338642 1.115814 1.145245 34 1 0 -1.705252 0.377028 1.998943 35 1 0 -0.101532 -2.047670 -1.677045 36 1 0 -1.756199 -2.607083 -1.386115 37 1 0 -0.393830 -3.444357 -0.632688 38 1 0 -1.026848 1.259185 -1.300706 39 1 0 -2.679460 0.074625 -2.539648 40 1 0 -5.971755 -1.258808 0.891616 41 1 0 -5.066907 -0.258277 -3.176692 42 1 0 -3.653757 1.967962 2.354795 43 1 0 3.073764 -1.158468 3.221048 44 1 0 -3.098779 4.356362 -1.001141 45 1 0 5.086010 -0.768631 2.306816 46 1 0 3.137334 -0.299917 -1.477248 47 1 0 7.227831 -0.154657 1.292045 48 1 0 5.298316 0.314960 -2.512153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433344 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518648 4.240064 6.279778 0.000000 5 N 4.941227 3.369799 6.039983 2.975036 0.000000 6 N 2.557699 5.337494 8.666642 3.075652 4.858860 7 N 5.852279 4.488347 6.283960 2.841158 1.350206 8 N 7.008616 4.511482 5.880376 4.799396 2.183562 9 N 9.328481 12.824430 15.686439 9.475152 11.222654 10 C 3.786656 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119180 6.344871 2.384912 3.809208 12 C 3.543394 2.883944 6.361710 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822542 14 C 3.954056 4.140891 6.358499 2.807247 4.993338 15 C 1.743265 4.157606 7.805710 2.977129 4.290741 16 C 5.210181 1.351978 3.580559 3.719852 3.282643 17 C 6.197018 3.606254 3.605018 2.741941 3.624500 18 C 2.533469 6.251757 9.921525 4.310579 5.664829 19 C 6.520939 2.334078 2.340035 4.850408 4.315311 20 C 7.351553 4.101264 2.349997 4.127290 4.583630 21 C 5.785908 3.399342 5.780882 4.212637 1.338861 22 C 1.710312 5.996474 10.105911 5.029165 5.791540 23 C 7.462319 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626098 11.066792 5.110359 6.666132 25 C 6.972035 4.996948 6.157711 4.057081 2.083995 26 C 4.692374 8.702038 12.365273 6.453774 7.744230 27 C 4.963141 8.060632 11.000222 4.866783 6.836127 28 C 6.063412 9.975126 13.459812 7.382114 8.796689 29 C 6.277317 9.418878 12.211787 6.037339 8.005802 30 C 6.748412 10.301492 13.394082 7.206626 8.917385 31 C 8.171194 11.689837 14.646595 8.435491 10.172339 32 H 2.788438 2.392069 6.060896 3.296002 4.032905 33 H 3.236842 3.872038 7.397229 2.524693 2.072516 34 H 3.184705 2.297483 6.429557 3.339575 2.055346 35 H 4.386815 4.974424 6.910276 2.510473 5.181424 36 H 4.820692 3.960187 5.425543 3.092617 5.111944 37 H 3.909458 4.667614 7.042276 3.831247 5.900320 38 H 5.131450 4.526931 6.302758 0.971616 2.522107 39 H 6.390515 4.478960 4.486533 2.329450 3.892266 40 H 6.938970 2.573574 2.603272 5.817685 4.983147 41 H 8.298902 5.180632 2.589083 4.749571 5.408164 42 H 5.648176 2.990829 5.848382 4.863907 2.123795 43 H 2.442502 6.799931 11.062958 6.058424 6.586841 44 H 7.925261 5.990225 6.566741 4.655627 3.121583 45 H 4.421346 8.664802 12.603429 6.928531 7.922098 46 H 4.892420 7.452317 10.082088 3.978300 6.234457 47 H 6.760324 10.823920 14.448653 8.405947 9.670310 48 H 7.097914 9.901274 12.328172 6.218923 8.363550 6 7 8 9 10 6 N 0.000000 7 N 5.203998 0.000000 8 N 7.028557 2.251488 0.000000 9 N 7.589600 10.927237 13.014574 0.000000 10 C 3.206175 2.955331 4.401943 10.344230 0.000000 11 C 2.479798 4.452500 5.824846 10.010196 1.553487 12 C 3.578337 2.420361 3.594055 10.432425 1.543457 13 C 4.636142 3.281022 4.147218 11.760394 1.526419 14 C 2.980722 5.377092 6.881304 10.012149 2.539395 15 C 1.295252 4.924612 6.456295 8.845389 2.526144 16 C 5.505336 4.074043 4.245547 12.877098 2.557947 17 C 5.434145 3.598442 4.517673 12.113630 2.540579 18 C 1.375804 6.064856 7.816852 6.845027 4.389812 19 C 6.826864 4.960190 4.705576 14.159936 3.846170 20 C 6.768936 4.565539 4.953570 13.457531 3.829731 21 C 6.083400 2.197314 1.321092 12.484028 3.520774 22 C 2.309352 6.452597 7.902833 7.752257 4.739258 23 C 7.345173 5.140460 5.021259 14.397385 4.310279 24 C 2.448507 6.838671 8.751077 5.378752 5.505900 25 C 6.509598 1.320303 1.352112 12.077580 4.057659 26 C 3.734550 7.966571 9.785675 4.820137 6.773431 27 C 2.820569 6.749368 8.844444 4.820504 5.594684 28 C 4.865308 8.866018 10.773640 3.501919 7.877854 29 C 4.202023 7.785929 9.923232 3.501742 6.886269 30 C 5.056061 8.788634 10.840580 2.586256 7.930869 31 C 6.448528 9.942073 12.019624 1.159566 9.250655 32 H 3.318612 4.916885 5.905594 10.905061 2.132820 33 H 3.018080 2.715261 4.196049 9.464971 2.150613 34 H 3.977910 3.295398 3.911181 11.034215 2.194112 35 H 2.727933 5.317470 7.084607 9.207686 2.809728 36 H 4.013363 5.452002 6.765722 10.959810 2.750795 37 H 3.219164 6.383883 7.831073 10.051019 3.485419 38 H 3.790168 2.022803 4.123737 9.716912 1.926986 39 H 5.191708 3.547283 4.890962 11.394980 2.708223 40 H 7.568750 5.763566 5.187656 15.010979 4.704393 41 H 7.498579 5.172761 5.592556 13.845914 4.699423 42 H 6.386899 3.221634 2.148621 13.041196 3.915793 43 H 3.348712 7.281885 8.626986 7.722459 5.747012 44 H 7.239644 2.096558 2.144267 12.325450 4.891237 45 H 4.094915 8.304059 9.957287 5.620079 7.044840 46 H 2.438958 6.065887 8.218753 5.636974 4.839030 47 H 5.828519 9.780656 11.619458 3.483780 8.844231 48 H 4.828578 7.985621 10.188056 3.483552 7.229960 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054104 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838858 4.483990 17 C 3.538433 3.649091 1.392205 3.573106 4.871413 18 C 3.659986 4.400767 5.861074 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850051 5.816302 20 C 4.712490 4.803957 2.431744 4.633044 6.126288 21 C 4.793244 2.523255 3.432158 5.994425 5.376882 22 C 3.901945 4.473703 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155891 6.497122 24 C 4.919846 5.544356 6.993951 5.289878 3.574059 25 C 5.581899 3.464032 3.998319 6.491626 6.157109 26 C 6.148108 6.641940 8.275850 6.581934 4.716047 27 C 5.193731 5.855686 7.017935 5.293085 4.109123 28 C 7.334760 7.787345 9.377853 7.640406 5.960099 29 C 6.552103 7.126205 8.283875 6.557450 5.490831 30 C 7.512355 8.003342 9.385764 7.633691 6.287964 31 C 8.884058 9.332867 10.683598 8.931562 7.696390 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715772 1.085481 2.893254 4.193745 3.015154 35 H 2.153209 4.161253 3.517173 1.086993 2.720314 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687469 3.994357 1.088450 2.727177 38 H 3.217854 2.427996 2.676876 3.756186 3.736643 39 H 3.718285 3.897205 2.125170 3.560942 4.885727 40 H 5.153931 5.039862 3.415770 5.640812 6.466018 41 H 5.587648 5.716917 3.413998 5.323696 6.974762 42 H 4.944661 2.859095 3.758305 6.230454 5.516811 43 H 4.933402 5.329787 7.130543 5.814567 3.485201 44 H 6.436098 4.443677 4.779942 7.212152 7.011186 45 H 6.334652 6.773608 8.533632 6.910591 4.843364 46 H 4.539867 5.300192 6.186417 4.506462 3.702115 47 H 8.272123 8.666235 10.353251 8.623465 6.853536 48 H 7.012095 7.590788 8.540820 6.864736 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743596 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410796 4.182212 6.836686 4.138305 4.804063 22 C 6.631747 7.218621 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888023 7.715270 1.466499 9.231352 9.083563 25 C 4.525766 4.135549 7.347481 5.119590 4.766162 26 C 9.090109 9.062557 2.502867 10.451031 10.430058 27 C 8.091964 7.500394 2.474436 9.379308 8.864616 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407829 8.663097 3.750576 10.676620 10.014313 30 C 10.429523 9.877747 4.258802 11.740443 11.245525 31 C 11.772403 11.092385 5.685472 13.067273 12.447991 32 H 2.762493 3.830864 4.305379 3.980725 4.797093 33 H 4.117814 4.453455 3.631099 5.440120 5.704006 34 H 2.948166 4.200760 4.651263 4.234475 5.202712 35 H 4.557753 3.782406 4.045058 5.572974 4.940524 36 H 3.381218 2.936676 5.318398 4.156166 3.786677 37 H 4.560063 4.568748 4.300787 5.513568 5.517195 38 H 3.949284 2.842455 4.895572 4.994727 4.151016 39 H 3.343303 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353326 4.695462 7.065941 4.017550 5.210545 43 H 7.544095 8.250254 2.210294 8.889741 9.512438 44 H 5.393295 4.648499 8.085403 5.858483 5.160692 45 H 9.206264 9.448592 2.733140 10.574179 10.794237 46 H 7.338455 6.552869 2.660271 8.577165 7.901414 47 H 11.206780 11.074440 4.640910 12.568385 12.452185 48 H 9.750458 8.750892 4.615153 10.960820 10.063843 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761452 8.801052 0.000000 24 C 7.896490 2.531827 9.738157 0.000000 25 C 2.087155 7.657224 5.202271 8.122694 0.000000 26 C 8.912062 3.017857 11.033335 1.399102 9.211228 27 C 8.141707 3.764940 9.692255 1.398724 8.032183 28 C 9.995424 4.397587 12.129768 2.417553 10.092158 29 C 9.312713 4.943826 10.918446 2.418304 9.024313 30 C 10.181256 5.202190 12.082158 2.792497 10.010641 31 C 11.436541 6.605410 13.347080 4.219186 11.123980 32 H 4.767348 4.221305 4.829481 5.677520 5.908323 33 H 3.238305 3.781004 6.088314 4.662162 3.880042 34 H 2.642330 4.406375 5.187467 5.937615 4.126722 35 H 6.316116 4.846485 5.701581 4.826163 6.494179 36 H 5.972463 5.788609 4.296661 6.344205 6.424809 37 H 6.863822 4.692734 5.909575 5.329496 7.510084 38 H 3.744420 5.590454 5.040290 5.599649 3.221457 39 H 4.668053 7.182965 3.362981 7.318968 4.213257 40 H 4.590020 8.502953 2.156413 9.959690 5.817714 41 H 5.635138 9.354001 2.137026 9.740805 5.273959 42 H 1.077114 6.822408 4.895933 8.238569 3.143566 43 H 7.510382 1.076282 9.768413 2.937890 8.441070 44 H 3.128030 8.504434 5.727311 8.732702 1.077061 45 H 9.000478 2.719288 11.276699 2.156617 9.517866 46 H 7.565491 4.027277 8.792222 2.139469 7.354024 47 H 10.826341 5.055453 13.115520 3.397027 10.980795 48 H 9.686572 5.882195 11.069686 3.398080 9.185828 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426690 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702915 5.016272 6.812741 6.247477 7.052003 34 H 6.926235 6.456350 8.163930 7.768353 8.540096 35 H 6.178321 4.575650 7.103817 5.757347 6.927436 36 H 7.654043 6.268896 8.694923 7.498415 8.630636 37 H 6.517149 5.458881 7.590522 6.699515 7.673566 38 H 6.893268 5.305064 7.759372 6.383441 7.540646 39 H 8.694855 6.926511 9.576438 7.997191 9.270020 40 H 11.122625 10.213083 12.353225 11.537690 12.547841 41 H 11.112820 9.388813 12.037329 10.458789 11.743686 42 H 9.189174 8.637790 10.351410 9.863876 10.662889 43 H 2.908258 4.307750 4.241246 5.305485 5.281393 44 H 9.824040 8.502750 10.603643 9.387216 10.406451 45 H 1.080626 3.393995 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370273 3.318744 0.000000 34 H 9.910091 2.561287 1.772633 0.000000 35 H 8.162886 3.051399 4.246078 4.686574 0.000000 36 H 9.899825 2.502468 4.719874 4.512885 1.770736 37 H 8.970892 2.478178 4.894819 4.821649 1.768291 38 H 8.713513 4.021779 2.544967 3.482258 3.454437 39 H 10.416528 4.278548 4.487978 4.651811 3.448758 40 H 13.901109 4.516161 6.118424 4.701614 6.455993 41 H 12.881664 5.766109 6.551622 6.204155 5.486877 42 H 11.964149 4.685929 3.630311 2.540546 6.708155 43 H 6.614304 5.154664 4.596285 5.166265 5.904617 44 H 11.432541 6.842593 4.767230 5.174700 7.102955 45 H 4.570281 6.834508 5.858945 6.894097 6.664659 46 H 4.584587 5.546184 4.578666 5.999401 3.685758 47 H 2.667728 8.937562 7.673797 8.976769 8.131332 48 H 2.667347 8.015279 6.767070 8.330895 5.952965 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061798 4.609104 2.381027 0.000000 40 H 4.977632 6.181697 5.966462 4.938707 0.000000 41 H 4.436648 6.201670 4.705751 2.493301 4.286134 42 H 6.206945 6.988947 4.556940 5.337561 4.233916 43 H 6.830299 5.665755 6.565541 8.234423 9.341185 44 H 7.102133 8.264607 3.738334 4.569038 6.585337 45 H 7.989585 6.769700 7.381957 9.192487 11.158729 46 H 5.410913 4.803114 4.449987 5.924869 9.460787 47 H 9.690187 8.521528 8.767042 10.624917 13.251738 48 H 7.718321 7.075689 6.508984 7.981443 11.877580 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392880 7.468903 0.000000 44 H 5.468222 4.156292 9.291960 0.000000 45 H 11.550370 9.158318 2.244310 10.207787 0.000000 46 H 8.378509 8.120761 4.776520 7.797225 4.282076 47 H 13.082084 11.137501 4.688812 11.499864 2.448289 48 H 10.402311 10.322753 6.323703 9.440726 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900763 0.0620321 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 3115.4012971087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614809653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000001 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2250 2035. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000623 -0.000003199 -0.000001988 2 9 0.000000418 -0.000003324 -0.000000890 3 9 0.000000133 0.000000007 -0.000000502 4 8 -0.000000215 0.000001372 0.000000650 5 7 -0.000000359 -0.000001740 0.000002611 6 7 0.000000399 0.000000072 -0.000001298 7 7 -0.000000243 0.000000552 0.000004418 8 7 -0.000000435 -0.000001381 0.000005694 9 7 -0.000000273 0.000004846 0.000000313 10 6 0.000000018 -0.000000228 -0.000000027 11 6 0.000000441 -0.000000638 -0.000001845 12 6 -0.000000218 -0.000001860 0.000001292 13 6 0.000000055 -0.000000204 -0.000000161 14 6 0.000000589 0.000001008 -0.000003128 15 6 0.000000378 -0.000001069 -0.000001742 16 6 0.000000216 -0.000001780 -0.000000375 17 6 -0.000000165 0.000001411 0.000000081 18 6 0.000000375 -0.000000508 -0.000001360 19 6 0.000000332 -0.000001714 -0.000000613 20 6 -0.000000095 0.000001515 0.000000030 21 6 -0.000001174 -0.000003063 0.000003361 22 6 0.000000626 -0.000002540 -0.000001789 23 6 0.000000027 -0.000000038 -0.000000532 24 6 0.000000212 0.000000487 -0.000000888 25 6 -0.000001753 -0.000001803 0.000004593 26 6 0.000000110 -0.000000200 -0.000001086 27 6 -0.000000016 0.000002303 -0.000000524 28 6 0.000000085 0.000000917 -0.000000651 29 6 -0.000000163 0.000003435 -0.000000255 30 6 -0.000000045 0.000002760 -0.000000363 31 6 -0.000000548 0.000003830 0.000000201 32 1 0.000000613 -0.000001804 -0.000002394 33 1 -0.000000239 -0.000001640 0.000001649 34 1 0.000000018 -0.000003174 0.000000821 35 1 0.000000419 0.000002196 -0.000002576 36 1 0.000000594 0.000001336 -0.000003186 37 1 0.000000901 0.000000731 -0.000004408 38 1 -0.000000518 0.000001416 0.000001937 39 1 -0.000000294 0.000002606 0.000000483 40 1 0.000000387 -0.000002928 -0.000001010 41 1 -0.000000228 0.000002767 0.000000251 42 1 -0.000000414 -0.000004233 0.000003187 43 1 0.000000589 -0.000003425 -0.000001686 44 1 -0.000001337 0.000000423 0.000006282 45 1 0.000000417 -0.000001584 -0.000001374 46 1 -0.000000041 0.000002857 -0.000000555 47 1 0.000000134 0.000000382 -0.000000717 48 1 -0.000000335 0.000004849 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000089 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 7.73D-12 DEPred=-3.89D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.97879989D-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: 0.51234 0.48766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 0.00000 2.08445 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 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-0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.341104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599750 2 9 0 -3.557551 -0.955298 1.729929 3 9 0 -6.923243 -0.957194 -1.512702 4 8 0 -0.782803 0.323093 -1.210246 5 7 0 -2.190549 1.985939 0.815595 6 7 0 1.565209 -1.041313 0.233670 7 7 0 -1.982721 2.729265 -0.292255 8 7 0 -3.806385 3.454610 0.811069 9 7 0 8.667092 0.760902 -1.745553 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542945 0.272748 12 6 0 -1.380969 0.814012 1.059724 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774515 -2.470679 -0.935641 15 6 0 0.493457 -1.360923 0.887025 16 6 0 -3.929609 -0.773154 0.442979 17 6 0 -3.407208 -0.213271 -1.795955 18 6 0 2.658375 -0.932556 1.061920 19 6 0 -5.260545 -0.969098 0.133826 20 6 0 -4.733945 -0.399384 -2.159470 21 6 0 -3.286350 2.421596 1.449607 22 6 0 2.399051 -1.179725 2.382777 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976776 3.597028 -0.247078 26 6 0 5.120962 -0.528573 1.253769 27 6 0 4.037073 -0.265617 -0.881587 28 6 0 6.333038 -0.185193 0.687661 29 6 0 5.244450 0.078384 -1.459396 30 6 0 6.401139 0.120775 -0.675781 31 6 0 7.651166 0.474087 -1.265736 32 1 0 -1.516321 -1.984647 1.025802 33 1 0 -0.338649 1.115815 1.145258 34 1 0 -1.705260 0.377021 1.998949 35 1 0 -0.101529 -2.047653 -1.677054 36 1 0 -1.756195 -2.607069 -1.386126 37 1 0 -0.393825 -3.444346 -0.632704 38 1 0 -1.026850 1.259200 -1.300693 39 1 0 -2.679462 0.074648 -2.539644 40 1 0 -5.971753 -1.258827 0.891608 41 1 0 -5.066908 -0.258256 -3.176691 42 1 0 -3.653775 1.967943 2.354799 43 1 0 3.073765 -1.158461 3.221045 44 1 0 -3.098790 4.356364 -1.001121 45 1 0 5.085998 -0.768553 2.306830 46 1 0 3.137355 -0.299992 -1.477270 47 1 0 7.227823 -0.154594 1.292059 48 1 0 5.298341 0.314872 -2.512174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858869 7 N 5.852267 4.488354 6.283966 2.841158 1.350206 8 N 7.008608 4.511487 5.880368 4.799392 2.183562 9 N 9.328481 12.824439 15.686447 9.475165 11.222681 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583627 21 C 5.785901 3.399345 5.780872 4.212634 1.338862 22 C 1.710311 5.996473 10.105911 5.029162 5.791538 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066795 5.110364 6.666144 25 C 6.972025 4.996952 6.157705 4.057076 2.083995 26 C 4.692373 8.702035 12.365271 6.453769 7.744220 27 C 4.963142 8.060645 11.000232 4.866805 6.836168 28 C 6.063411 9.975126 13.459813 7.382113 8.796687 29 C 6.277318 9.418892 12.211798 6.037361 8.005845 30 C 6.748412 10.301500 13.394089 7.206636 8.917406 31 C 8.171194 11.689846 14.646602 8.435502 10.172363 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397229 2.524694 2.072516 34 H 3.184699 2.297484 6.429554 3.339576 2.055346 35 H 4.386818 4.974421 6.910275 2.510474 5.181425 36 H 4.820696 3.960181 5.425541 3.092617 5.111943 37 H 3.909467 4.667608 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938968 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648172 2.990830 5.848368 4.863904 2.123795 43 H 2.442502 6.799930 11.062958 6.058420 6.586838 44 H 7.925250 5.990230 6.566738 4.655622 3.121582 45 H 4.421345 8.664793 12.603424 6.928517 7.922067 46 H 4.892423 7.452337 10.082103 3.978338 6.234522 47 H 6.760323 10.823916 14.448651 8.405940 9.670295 48 H 7.097916 9.901293 12.328187 6.218954 8.363610 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927262 13.014608 0.000000 10 C 3.206180 2.955332 4.401940 10.344242 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432446 1.543457 13 C 4.636145 3.281025 4.147214 11.760404 1.526419 14 C 2.980720 5.377093 6.881300 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074050 4.245546 12.877108 2.557947 17 C 5.434148 3.598443 4.517662 12.113640 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826866 4.960197 4.705575 14.159945 3.846170 20 C 6.768939 4.565542 4.953558 13.457540 3.829731 21 C 6.083409 2.197314 1.321092 12.484060 3.520771 22 C 2.309352 6.452590 7.902833 7.752256 4.739256 23 C 7.345175 5.140465 5.021251 14.397393 4.310279 24 C 2.448508 6.838679 8.751091 5.378752 5.505905 25 C 6.509605 1.320303 1.352112 12.077612 4.057655 26 C 3.734552 7.966555 9.785666 4.820137 6.773427 27 C 2.820569 6.749411 8.844490 4.820504 5.594703 28 C 4.865310 8.866011 10.773639 3.501919 7.877854 29 C 4.202024 7.785974 9.923282 3.501742 6.886288 30 C 5.056062 8.788653 10.840606 2.586256 7.930879 31 C 6.448529 9.942096 12.019655 1.159566 9.250666 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018091 2.715259 4.196050 9.464995 2.150613 34 H 3.977920 3.295398 3.911182 11.034235 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765716 10.959805 2.750794 37 H 3.219160 6.383884 7.831069 10.051008 3.485419 38 H 3.790172 2.022802 4.123733 9.716930 1.926986 39 H 5.191713 3.547280 4.890948 11.394991 2.708223 40 H 7.568751 5.763574 5.187658 15.010987 4.704393 41 H 7.498582 5.172762 5.592541 13.845924 4.699424 42 H 6.386909 3.221634 2.148621 13.041228 3.915790 43 H 3.348711 7.281877 8.626985 7.722458 5.747010 44 H 7.239649 2.096558 2.144267 12.325483 4.891234 45 H 4.094917 8.304021 9.957253 5.620078 7.044828 46 H 2.438958 6.065957 8.218823 5.636973 4.839061 47 H 5.828520 9.780634 11.619442 3.483780 8.844226 48 H 4.828578 7.985687 10.188127 3.483552 7.229985 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544367 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641934 8.275848 6.581940 4.716048 27 C 5.193732 5.855721 7.017950 5.293071 4.109124 28 C 7.334761 7.787345 9.377853 7.640410 5.960100 29 C 6.552104 7.126239 8.283890 6.557437 5.490832 30 C 7.512357 8.003360 9.385772 7.633687 6.287965 31 C 8.884059 9.332887 10.683608 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329785 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773585 8.533623 6.910606 4.843365 46 H 4.539868 5.300244 6.186441 4.506437 3.702116 47 H 8.272125 8.666226 10.353247 8.623474 6.853537 48 H 7.012096 7.590835 8.540841 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182201 6.836695 4.138300 4.804050 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083567 25 C 4.525766 4.135537 7.347485 5.119589 4.766151 26 C 9.090106 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500408 2.474437 9.379320 8.864628 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407843 8.663112 3.750576 10.676632 10.014326 30 C 10.429530 9.877755 4.258802 11.740449 11.245532 31 C 11.772412 11.092395 5.685472 13.067281 12.447999 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948164 4.200758 4.651271 4.234474 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381214 2.936677 5.318398 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949287 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353320 4.695450 7.065952 4.017541 5.210531 43 H 7.544094 8.250253 2.210294 8.889741 9.512438 44 H 5.393296 4.648489 8.085405 5.858484 5.160683 45 H 9.206256 9.448584 2.733140 10.574172 10.794231 46 H 7.338476 6.552891 2.660271 8.577182 7.901433 47 H 11.206777 11.074437 4.640910 12.568382 12.452183 48 H 9.750477 8.750913 4.615154 10.960837 10.063862 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761442 8.801052 0.000000 24 C 7.896505 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202265 8.122706 0.000000 26 C 8.912056 3.017856 11.033333 1.399103 9.211215 27 C 8.141751 3.764941 9.692266 1.398723 8.032229 28 C 9.995426 4.397586 12.129769 2.417553 10.092154 29 C 9.312760 4.943826 10.918458 2.418304 9.024363 30 C 10.181282 5.202190 12.082165 2.792497 10.010665 31 C 11.436570 6.605410 13.347088 4.219186 11.124009 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781000 6.088313 4.662175 3.880042 34 H 2.642331 4.406376 5.187465 5.937627 4.126722 35 H 6.316113 4.846486 5.701580 4.826161 6.494174 36 H 5.972457 5.788611 4.296659 6.344203 6.424801 37 H 6.863818 4.692738 5.909573 5.329492 7.510079 38 H 3.744416 5.590447 5.040292 5.599654 3.221452 39 H 4.668040 7.182964 3.362981 7.318973 4.213243 40 H 4.590018 8.502953 2.156412 9.959693 5.817716 41 H 5.635124 9.354001 2.137026 9.740808 5.273945 42 H 1.077115 6.822412 4.895920 8.238586 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504429 5.727308 8.732711 1.077061 45 H 9.000450 2.719285 11.276693 2.156617 9.517830 46 H 7.565556 4.027279 8.792239 2.139469 7.354096 47 H 10.826329 5.055451 13.115518 3.397027 10.980776 48 H 9.686636 5.882196 11.069703 3.398080 9.185901 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702906 5.016314 6.812740 6.247518 7.052024 34 H 6.926232 6.456381 8.163932 7.768384 8.540114 35 H 6.178327 4.575635 7.103822 5.757334 6.927432 36 H 7.654049 6.268884 8.694928 7.498403 8.630633 37 H 6.517160 5.458856 7.590529 6.699491 7.673557 38 H 6.893257 5.305095 7.759367 6.383472 7.540660 39 H 8.694853 6.926527 9.576439 7.997208 9.270029 40 H 11.122623 10.213094 12.353225 11.537702 12.547847 41 H 11.112818 9.388824 12.037330 10.458802 11.743693 42 H 9.189171 8.637832 10.351415 9.863921 10.662915 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824025 8.502796 10.603637 9.387268 10.406475 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370296 3.318742 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970882 2.478177 4.894820 4.821650 1.768291 38 H 8.713529 4.021779 2.544966 3.482257 3.454438 39 H 10.416539 4.278551 4.487977 4.651808 3.448763 40 H 13.901117 4.516160 6.118425 4.701613 6.455990 41 H 12.881672 5.766112 6.551621 6.204152 5.486880 42 H 11.964179 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596281 5.166266 5.904618 44 H 11.432570 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834511 5.858916 6.894078 6.664673 46 H 4.584586 5.546182 4.578730 5.999446 3.685730 47 H 2.667728 8.937563 7.673786 8.976763 8.131340 48 H 2.667347 8.015278 6.767124 8.330937 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337549 4.233910 43 H 6.830300 5.665759 6.565534 8.234423 9.341185 44 H 7.102127 8.264602 3.738329 4.569024 6.585341 45 H 7.989598 6.769726 7.381932 9.192480 11.158723 46 H 5.410891 4.803071 4.450041 5.924893 9.460803 47 H 9.690195 8.521543 8.767029 10.624914 13.251735 48 H 7.718303 7.075654 6.509031 7.981467 11.877596 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468209 4.156292 9.291955 0.000000 45 H 11.550365 9.158295 2.244304 10.207747 0.000000 46 H 8.378527 8.120821 4.776523 7.797299 4.282076 47 H 13.082082 11.137493 4.688809 11.499842 2.448289 48 H 10.402329 10.322812 6.323705 9.440803 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009897190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611735709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000003274 -0.000002102 2 9 0.000000401 -0.000003332 -0.000000815 3 9 0.000000110 0.000000011 -0.000000526 4 8 -0.000000232 0.000001384 0.000000626 5 7 -0.000000559 -0.000001763 0.000003089 6 7 0.000000205 0.000000126 -0.000001478 7 7 -0.000000896 -0.000000337 0.000003914 8 7 -0.000001001 -0.000002276 0.000004971 9 7 -0.000000342 0.000004847 0.000000339 10 6 0.000000013 -0.000000298 0.000000030 11 6 0.000000465 -0.000000600 -0.000001824 12 6 -0.000000196 -0.000001771 0.000001332 13 6 0.000000029 -0.000000222 -0.000000121 14 6 0.000000603 0.000001015 -0.000003086 15 6 0.000000383 -0.000001040 -0.000001666 16 6 0.000000219 -0.000001727 -0.000000588 17 6 -0.000000115 0.000001396 0.000000173 18 6 0.000000355 -0.000000692 -0.000001237 19 6 0.000000276 -0.000001693 -0.000000692 20 6 -0.000000123 0.000001497 0.000000023 21 6 -0.000000449 -0.000002875 0.000003630 22 6 0.000000480 -0.000002483 -0.000001589 23 6 0.000000105 -0.000000055 -0.000000378 24 6 0.000000166 0.000000490 -0.000001013 25 6 -0.000001095 -0.000000309 0.000005277 26 6 0.000000403 -0.000000192 -0.000000999 27 6 0.000000017 0.000002386 -0.000000716 28 6 0.000000131 0.000000944 -0.000000917 29 6 0.000000022 0.000003489 -0.000000117 30 6 -0.000000034 0.000002766 -0.000000301 31 6 -0.000000644 0.000003777 0.000000254 32 1 0.000000647 -0.000001808 -0.000002387 33 1 -0.000000253 -0.000001631 0.000001648 34 1 0.000000053 -0.000003154 0.000000768 35 1 0.000000415 0.000002199 -0.000002594 36 1 0.000000601 0.000001334 -0.000003186 37 1 0.000000910 0.000000721 -0.000004424 38 1 -0.000000503 0.000001420 0.000001896 39 1 -0.000000272 0.000002598 0.000000465 40 1 0.000000416 -0.000002911 -0.000001015 41 1 -0.000000237 0.000002759 0.000000235 42 1 -0.000000376 -0.000004181 0.000003070 43 1 0.000000602 -0.000003402 -0.000001689 44 1 -0.000001373 0.000000425 0.000006204 45 1 0.000000383 -0.000001649 -0.000001323 46 1 -0.000000112 0.000002884 -0.000000546 47 1 0.000000076 0.000000325 -0.000000732 48 1 -0.000000379 0.000004882 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 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 0.000000347 RMS 0.000000048 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -3.82D-11 DEPred=-3.34D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.24230826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47762 0.52238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.071555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564381 2.599754 2 9 0 -3.557552 -0.955291 1.729932 3 9 0 -6.923242 -0.957195 -1.512702 4 8 0 -0.782801 0.323087 -1.210247 5 7 0 -2.190546 1.985940 0.815589 6 7 0 1.565208 -1.041313 0.233674 7 7 0 -1.982717 2.729263 -0.292263 8 7 0 -3.806379 3.454615 0.811059 9 7 0 8.667086 0.760914 -1.745554 10 6 0 -1.503990 -0.181541 -0.113308 11 6 0 -0.863009 -1.542947 0.272753 12 6 0 -1.380968 0.814013 1.059721 13 6 0 -2.968601 -0.394070 -0.487072 14 6 0 -0.774517 -2.470685 -0.935634 15 6 0 0.493456 -1.360924 0.887030 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407206 -0.213277 -1.795955 18 6 0 2.658374 -0.932558 1.061923 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733944 -0.399390 -2.159470 21 6 0 -3.286347 2.421601 1.449599 22 6 0 2.399052 -1.179728 2.382779 23 6 0 -5.637133 -0.774507 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976772 3.597026 -0.247089 26 6 0 5.120966 -0.528597 1.253764 27 6 0 4.037065 -0.265591 -0.881580 28 6 0 6.333041 -0.185214 0.687655 29 6 0 5.244441 0.078413 -1.459389 30 6 0 6.401135 0.120781 -0.675781 31 6 0 7.651160 0.474096 -1.265736 32 1 0 -1.516323 -1.984646 1.025808 33 1 0 -0.338648 1.115816 1.145255 34 1 0 -1.705259 0.377025 1.998947 35 1 0 -0.101530 -2.047661 -1.677047 36 1 0 -1.756196 -2.607075 -1.386119 37 1 0 -0.393827 -3.444351 -0.632694 38 1 0 -1.026848 1.259194 -1.300696 39 1 0 -2.679460 0.074639 -2.539645 40 1 0 -5.971754 -1.258820 0.891611 41 1 0 -5.066906 -0.258265 -3.176692 42 1 0 -3.653772 1.967952 2.354793 43 1 0 3.073766 -1.158465 3.221047 44 1 0 -3.098785 4.356360 -1.001135 45 1 0 5.086007 -0.768600 2.306821 46 1 0 3.137343 -0.299947 -1.477257 47 1 0 7.227829 -0.154634 1.292049 48 1 0 5.298327 0.314922 -2.512162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518644 4.240064 6.279779 0.000000 5 N 4.941223 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075653 4.858865 7 N 5.852272 4.488353 6.283966 2.841157 1.350206 8 N 7.008613 4.511487 5.880371 4.799393 2.183562 9 N 9.328480 12.824435 15.686442 9.475158 11.222669 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282646 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785906 3.399344 5.780874 4.212634 1.338862 22 C 1.710312 5.996476 10.105913 5.029163 5.791542 23 C 7.462320 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066793 5.110361 6.666140 25 C 6.972029 4.996950 6.157705 4.057075 2.083995 26 C 4.692374 8.702038 12.365273 6.453772 7.744230 27 C 4.963141 8.060638 11.000226 4.866793 6.836147 28 C 6.063411 9.975128 13.459813 7.382114 8.796693 29 C 6.277317 9.418885 12.211791 6.037349 8.005823 30 C 6.748412 10.301497 13.394085 7.206631 8.917398 31 C 8.171193 11.689842 14.646597 8.435496 10.172353 32 H 2.788439 2.392066 6.060896 3.296002 4.032905 33 H 3.236834 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429554 3.339576 2.055346 35 H 4.386816 4.974421 6.910274 2.510474 5.181424 36 H 4.820695 3.960182 5.425541 3.092617 5.111943 37 H 3.909464 4.667609 7.042274 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648177 2.990829 5.848370 4.863905 2.123795 43 H 2.442502 6.799933 11.062959 6.058422 6.586842 44 H 7.925254 5.990228 6.566737 4.655621 3.121582 45 H 4.421346 8.664801 12.603428 6.928525 7.922089 46 H 4.892421 7.452326 10.082094 3.978316 6.234486 47 H 6.760324 10.823920 14.448652 8.405944 9.670308 48 H 7.097915 9.901283 12.328177 6.218936 8.363578 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589600 10.927249 13.014593 0.000000 10 C 3.206178 2.955332 4.401941 10.344236 0.000000 11 C 2.479799 4.452501 5.824845 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432438 1.543457 13 C 4.636143 3.281025 4.147215 11.760399 1.526419 14 C 2.980721 5.377093 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074049 4.245547 12.877103 2.557947 17 C 5.434146 3.598445 4.517665 12.113634 2.540579 18 C 1.375804 6.064856 7.816857 6.845027 4.389814 19 C 6.826865 4.960197 4.705576 14.159940 3.846170 20 C 6.768938 4.565543 4.953562 13.457534 3.829731 21 C 6.083406 2.197314 1.321092 12.484047 3.520771 22 C 2.309352 6.452594 7.902836 7.752256 4.739258 23 C 7.345174 5.140466 5.021254 14.397388 4.310279 24 C 2.448507 6.838674 8.751086 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077598 4.057654 26 C 3.734551 7.966565 9.785676 4.820137 6.773431 27 C 2.820569 6.749387 8.844466 4.820504 5.594693 28 C 4.865309 8.866016 10.773645 3.501918 7.877855 29 C 4.202024 7.785949 9.923256 3.501742 6.886278 30 C 5.056062 8.788643 10.840595 2.586256 7.930875 31 C 6.448528 9.942083 12.019642 1.159566 9.250661 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018087 2.715259 4.196050 9.464986 2.150613 34 H 3.977918 3.295398 3.911182 11.034229 2.194112 35 H 2.727931 5.317471 7.084605 9.207682 2.809729 36 H 4.013361 5.452003 6.765717 10.959806 2.750794 37 H 3.219162 6.383883 7.831070 10.051013 3.485419 38 H 3.790169 2.022801 4.123733 9.716921 1.926986 39 H 5.191710 3.547282 4.890951 11.394984 2.708223 40 H 7.568751 5.763573 5.187659 15.010983 4.704393 41 H 7.498580 5.172763 5.592546 13.845917 4.699424 42 H 6.386907 3.221634 2.148621 13.041217 3.915790 43 H 3.348711 7.281881 8.626990 7.722458 5.747012 44 H 7.239645 2.096558 2.144267 12.325467 4.891233 45 H 4.094916 8.304044 9.957278 5.620078 7.044836 46 H 2.438958 6.065916 8.218784 5.636973 4.839044 47 H 5.828519 9.780648 11.619457 3.483779 8.844231 48 H 4.828578 7.985649 10.188088 3.483552 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436995 4.368966 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432152 5.994421 5.376885 22 C 3.901946 4.473705 6.137183 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993953 5.289876 3.574059 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148108 6.641942 8.275850 6.581936 4.716048 27 C 5.193731 5.855704 7.017941 5.293078 4.109124 28 C 7.334760 7.787349 9.377854 7.640407 5.960100 29 C 6.552104 7.126224 8.283882 6.557444 5.490831 30 C 7.512356 8.003353 9.385768 7.633688 6.287964 31 C 8.884058 9.332879 10.683603 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944660 2.859096 3.758298 6.230451 5.516815 43 H 4.933403 5.329789 7.130543 5.814568 3.485201 44 H 6.436094 4.443675 4.779937 7.212147 7.011184 45 H 6.334654 6.773602 8.533629 6.910596 4.843365 46 H 4.539867 5.300217 6.186427 4.506451 3.702116 47 H 8.272124 8.666236 10.353250 8.623468 6.853536 48 H 7.012096 7.590811 8.540829 6.864727 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182202 6.836694 4.138301 4.804052 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715272 1.466499 9.231354 9.083565 25 C 4.525764 4.135537 7.347484 5.119587 4.766151 26 C 9.090109 9.062557 2.502867 10.451031 10.430057 27 C 8.091970 7.500400 2.474437 9.379313 8.864620 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407836 8.663103 3.750576 10.676626 10.014318 30 C 10.429527 9.877750 4.258802 11.740446 11.245528 31 C 11.772407 11.092389 5.685471 13.067276 12.447993 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651271 4.234473 5.202710 35 H 4.557751 3.782407 4.045057 5.572971 4.940525 36 H 3.381214 2.936676 5.318398 4.156161 3.786677 37 H 4.560059 4.568749 4.300787 5.513564 5.517195 38 H 3.949286 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353320 4.695452 7.065951 4.017542 5.210533 43 H 7.544096 8.250255 2.210294 8.889743 9.512439 44 H 5.393295 4.648489 8.085403 5.858482 5.160683 45 H 9.206262 9.448589 2.733140 10.574178 10.794235 46 H 7.338464 6.552878 2.660271 8.577172 7.901421 47 H 11.206780 11.074439 4.640910 12.568385 12.452185 48 H 9.750466 8.750900 4.615153 10.960827 10.063850 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761443 8.801053 0.000000 24 C 7.896501 2.531827 9.738159 0.000000 25 C 2.087154 7.657224 5.202264 8.122701 0.000000 26 C 8.912066 3.017857 11.033335 1.399102 9.211226 27 C 8.141729 3.764940 9.692259 1.398724 8.032204 28 C 9.995432 4.397587 12.129769 2.417553 10.092160 29 C 9.312738 4.943826 10.918451 2.418304 9.024337 30 C 10.181273 5.202190 12.082161 2.792497 10.010655 31 C 11.436559 6.605410 13.347083 4.219185 11.123996 32 H 4.767347 4.221306 4.829482 5.677521 5.908320 33 H 3.238307 3.781004 6.088313 4.662171 3.880042 34 H 2.642331 4.406380 5.187465 5.937625 4.126721 35 H 6.316113 4.846484 5.701580 4.826161 6.494174 36 H 5.972457 5.788610 4.296659 6.344203 6.424801 37 H 6.863819 4.692736 5.909572 5.329494 7.510079 38 H 3.744416 5.590450 5.040292 5.599651 3.221451 39 H 4.668042 7.182965 3.362981 7.318970 4.213243 40 H 4.590018 8.502955 2.156413 9.959692 5.817714 41 H 5.635126 9.354002 2.137026 9.740806 5.273946 42 H 1.077115 6.822416 4.895922 8.238583 3.143566 43 H 7.510389 1.076282 9.768414 2.937890 8.441071 44 H 3.128030 8.504433 5.727307 8.732707 1.077061 45 H 9.000474 2.719287 11.276697 2.156617 9.517855 46 H 7.565521 4.027278 8.792229 2.139469 7.354055 47 H 10.826343 5.055452 13.115520 3.397027 10.980792 48 H 9.686603 5.882196 11.069692 3.398080 9.185860 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492686 8.367459 33 H 5.702915 5.016294 6.812745 6.247500 7.052017 34 H 6.926240 6.456367 8.163937 7.768371 8.540109 35 H 6.178322 4.575643 7.103817 5.757340 6.927433 36 H 7.654045 6.268890 8.694924 7.498409 8.630634 37 H 6.517153 5.458870 7.590523 6.699504 7.673561 38 H 6.893264 5.305078 7.759370 6.383455 7.540653 39 H 8.694854 6.926518 9.576438 7.997198 9.270023 40 H 11.122626 10.213088 12.353226 11.537696 12.547845 41 H 11.112819 9.388817 12.037329 10.458793 11.743688 42 H 9.189181 8.637812 10.351420 9.863901 10.662907 43 H 2.908257 4.307751 4.241245 5.305486 5.281393 44 H 9.824036 8.502770 10.603643 9.387239 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910104 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970886 2.478177 4.894820 4.821649 1.768291 38 H 8.713520 4.021779 2.544967 3.482257 3.454439 39 H 10.416532 4.278551 4.487977 4.651809 3.448761 40 H 13.901113 4.516160 6.118425 4.701613 6.455990 41 H 12.881666 5.766111 6.551622 6.204152 5.486878 42 H 11.964169 4.685928 3.630313 2.540546 6.708153 43 H 6.614303 5.154665 4.596285 5.166270 5.904617 44 H 11.432555 6.842591 4.767230 5.174699 7.102949 45 H 4.570281 6.834510 5.858937 6.894095 6.664664 46 H 4.584586 5.546183 4.578697 5.999424 3.685745 47 H 2.667728 8.937562 7.673797 8.976772 8.131334 48 H 2.667347 8.015279 6.767098 8.330917 5.952955 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609107 2.381028 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436649 6.201672 4.705753 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337551 4.233911 43 H 6.830299 5.665756 6.565537 8.234424 9.341187 44 H 7.102126 8.264602 3.738328 4.569025 6.585339 45 H 7.989590 6.769710 7.381947 9.192484 11.158728 46 H 5.410903 4.803095 4.450010 5.924878 9.460794 47 H 9.690189 8.521533 8.767037 10.624916 13.251739 48 H 7.718312 7.075673 6.509005 7.981452 11.877586 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392881 7.468912 0.000000 44 H 5.468210 4.156292 9.291959 0.000000 45 H 11.550368 9.158317 2.244308 10.207773 0.000000 46 H 8.378515 8.120790 4.776521 7.797255 4.282076 47 H 13.082083 11.137506 4.688811 11.499858 2.448289 48 H 10.402317 10.322783 6.323703 9.440759 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011694491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613533007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000645 -0.000003422 -0.000001968 2 9 0.000000391 -0.000003344 -0.000000814 3 9 0.000000130 0.000000012 -0.000000515 4 8 -0.000000232 0.000001348 0.000000637 5 7 -0.000000403 -0.000001669 0.000003011 6 7 0.000000368 0.000000116 -0.000001348 7 7 -0.000001208 -0.000000436 0.000003637 8 7 -0.000001329 -0.000002633 0.000004680 9 7 -0.000000389 0.000004826 0.000000357 10 6 0.000000040 -0.000000307 -0.000000007 11 6 0.000000399 -0.000000582 -0.000001833 12 6 -0.000000168 -0.000001848 0.000001341 13 6 0.000000053 -0.000000204 -0.000000153 14 6 0.000000616 0.000001002 -0.000003091 15 6 0.000000506 -0.000000925 -0.000001752 16 6 0.000000217 -0.000001747 -0.000000520 17 6 -0.000000134 0.000001410 0.000000143 18 6 0.000000294 -0.000000750 -0.000001474 19 6 0.000000262 -0.000001703 -0.000000684 20 6 -0.000000104 0.000001504 0.000000036 21 6 -0.000000489 -0.000002694 0.000003914 22 6 0.000000516 -0.000002342 -0.000001671 23 6 0.000000072 -0.000000055 -0.000000430 24 6 0.000000180 0.000000476 -0.000000975 25 6 -0.000000559 -0.000000027 0.000005593 26 6 0.000000172 -0.000000197 -0.000001044 27 6 -0.000000051 0.000002320 -0.000000549 28 6 0.000000075 0.000000892 -0.000000602 29 6 -0.000000255 0.000003437 -0.000000252 30 6 -0.000000084 0.000002757 -0.000000325 31 6 -0.000000257 0.000003889 0.000000084 32 1 0.000000642 -0.000001817 -0.000002375 33 1 -0.000000255 -0.000001614 0.000001646 34 1 0.000000043 -0.000003170 0.000000801 35 1 0.000000419 0.000002204 -0.000002590 36 1 0.000000601 0.000001338 -0.000003179 37 1 0.000000909 0.000000726 -0.000004424 38 1 -0.000000512 0.000001449 0.000001910 39 1 -0.000000277 0.000002605 0.000000479 40 1 0.000000413 -0.000002920 -0.000001011 41 1 -0.000000239 0.000002766 0.000000244 42 1 -0.000000373 -0.000004197 0.000003093 43 1 0.000000590 -0.000003387 -0.000001667 44 1 -0.000001396 0.000000424 0.000006190 45 1 0.000000407 -0.000001594 -0.000001351 46 1 -0.000000051 0.000002855 -0.000000544 47 1 0.000000145 0.000000372 -0.000000712 48 1 -0.000000338 0.000004857 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 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 0.000000399 RMS 0.000000050 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 5.05D-11 DEPred=-1.07D-11 R=-4.71D+00 Trust test=-4.71D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.26282545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 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0.00000 0.00000 0.00000 2.09298 A78 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00001 0.00001 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 1.06435 0.00000 0.00000 -0.00000 -0.00000 1.06434 D12 3.13148 0.00000 0.00000 -0.00000 -0.00000 3.13148 D13 1.97099 -0.00000 0.00000 -0.00001 -0.00001 1.97098 D14 -2.23643 -0.00000 0.00000 -0.00001 -0.00001 -2.23643 D15 -0.16929 -0.00000 0.00000 -0.00001 -0.00001 -0.16930 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02083 D17 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92532 -0.00000 0.00000 0.00000 0.00000 -0.92532 D31 1.22948 -0.00000 0.00000 0.00000 0.00000 1.22948 D32 -3.00431 -0.00000 0.00000 0.00000 0.00000 -3.00431 D33 -2.98647 -0.00000 0.00000 0.00000 0.00000 -2.98647 D34 -0.83168 -0.00000 0.00000 0.00000 0.00000 -0.83168 D35 1.21772 -0.00000 0.00000 0.00000 0.00000 1.21772 D36 1.16954 0.00000 0.00000 0.00000 0.00000 1.16954 D37 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D38 -0.90945 -0.00000 0.00000 0.00000 0.00000 -0.90945 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89834 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85266 0.00000 0.00000 0.00000 0.00000 -0.85266 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04002 -0.00000 0.00000 -0.00000 -0.00000 -3.04002 D49 0.10125 -0.00000 0.00000 -0.00000 -0.00000 0.10125 D50 1.18376 -0.00000 0.00000 -0.00000 -0.00000 1.18376 D51 -1.95815 -0.00000 0.00000 -0.00000 -0.00000 -1.95815 D52 -0.93772 0.00000 0.00000 -0.00000 -0.00000 -0.93773 D53 2.20355 0.00000 0.00000 -0.00000 -0.00000 2.20355 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97296 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04235 0.00000 0.00000 0.00000 0.00000 -1.04234 D58 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D59 1.04739 0.00000 0.00000 0.00000 0.00000 1.04739 D60 -3.11336 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07043 0.00000 0.00000 0.00000 0.00000 1.07043 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 -0.00000 0.00000 -0.00001 -0.00001 1.84480 D64 -1.29077 -0.00000 0.00000 -0.00001 -0.00001 -1.29077 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87269 -0.00000 0.00000 -0.00001 -0.00001 0.87268 D67 -0.18640 -0.00000 0.00000 -0.00001 -0.00001 -0.18641 D68 2.96122 -0.00000 0.00000 -0.00001 -0.00001 2.96121 D69 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13567 -0.00000 0.00000 0.00000 0.00000 -3.13567 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13625 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D87 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13989 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07015 -0.00000 0.00000 -0.00004 -0.00004 -3.07019 D90 0.07114 -0.00000 0.00000 -0.00004 -0.00004 0.07110 D91 0.07343 -0.00000 0.00000 -0.00004 -0.00004 0.07338 D92 -3.06847 -0.00000 0.00000 -0.00004 -0.00004 -3.06851 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 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 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.533182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564378 2.599747 2 9 0 -3.557550 -0.955306 1.729928 3 9 0 -6.923244 -0.957192 -1.512702 4 8 0 -0.782804 0.323098 -1.210245 5 7 0 -2.190550 1.985938 0.815601 6 7 0 1.565211 -1.041313 0.233667 7 7 0 -1.982723 2.729268 -0.292246 8 7 0 -3.806393 3.454603 0.811074 9 7 0 8.667098 0.760891 -1.745552 10 6 0 -1.503991 -0.181538 -0.113308 11 6 0 -0.863007 -1.542944 0.272744 12 6 0 -1.380970 0.814010 1.059726 13 6 0 -2.968603 -0.394067 -0.487073 14 6 0 -0.774514 -2.470674 -0.935649 15 6 0 0.493457 -1.360922 0.887022 16 6 0 -3.929609 -0.773157 0.442979 17 6 0 -3.407210 -0.213264 -1.795954 18 6 0 2.658375 -0.932555 1.061917 19 6 0 -5.260544 -0.969101 0.133825 20 6 0 -4.733947 -0.399377 -2.159469 21 6 0 -3.286355 2.421590 1.449612 22 6 0 2.399050 -1.179720 2.382774 23 6 0 -5.637135 -0.774503 -1.182898 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976779 3.597030 -0.247066 26 6 0 5.120958 -0.528549 1.253773 27 6 0 4.037081 -0.265645 -0.881595 28 6 0 6.333035 -0.185172 0.687666 29 6 0 5.244459 0.078353 -1.459403 30 6 0 6.401143 0.120769 -0.675781 31 6 0 7.651171 0.474078 -1.265735 32 1 0 -1.516320 -1.984649 1.025796 33 1 0 -0.338651 1.115815 1.145261 34 1 0 -1.705260 0.377017 1.998950 35 1 0 -0.101527 -2.047645 -1.677059 36 1 0 -1.756193 -2.607063 -1.386135 37 1 0 -0.393823 -3.444342 -0.632715 38 1 0 -1.026851 1.259206 -1.300688 39 1 0 -2.679465 0.074660 -2.539642 40 1 0 -5.971752 -1.258834 0.891606 41 1 0 -5.066911 -0.258244 -3.176689 42 1 0 -3.653781 1.967933 2.354802 43 1 0 3.073763 -1.158456 3.221043 44 1 0 -3.098794 4.356368 -1.001108 45 1 0 5.085989 -0.768506 2.306840 46 1 0 3.137367 -0.300037 -1.477282 47 1 0 7.227815 -0.154553 1.292070 48 1 0 5.298355 0.314820 -2.512185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433337 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941214 3.369807 6.039983 2.975036 0.000000 6 N 2.557699 5.337497 8.666645 3.075658 4.858872 7 N 5.852264 4.488357 6.283967 2.841158 1.350206 8 N 7.008605 4.511487 5.880359 4.799390 2.183562 9 N 9.328481 12.824442 15.686452 9.475171 11.222690 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809209 12 C 3.543381 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210176 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664834 19 C 6.520935 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583627 21 C 5.785898 3.399346 5.780867 4.212633 1.338862 22 C 1.710311 5.996471 10.105910 5.029159 5.791533 23 C 7.462317 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066796 5.110366 6.666147 25 C 6.972021 4.996955 6.157706 4.057076 2.083995 26 C 4.692372 8.702031 12.365270 6.453765 7.744210 27 C 4.963143 8.060652 11.000238 4.866818 6.836190 28 C 6.063410 9.975124 13.459813 7.382112 8.796681 29 C 6.277319 9.418899 12.211805 6.037374 8.005866 30 C 6.748412 10.301502 13.394093 7.206642 8.917414 31 C 8.171193 11.689849 14.646607 8.435509 10.172372 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236826 3.872040 7.397228 2.524694 2.072516 34 H 3.184695 2.297485 6.429554 3.339575 2.055346 35 H 4.386818 4.974421 6.910276 2.510474 5.181425 36 H 4.820697 3.960181 5.425542 3.092615 5.111943 37 H 3.909470 4.667606 7.042274 3.831247 5.900320 38 H 5.131437 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892259 40 H 6.938966 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648169 2.990829 5.848361 4.863903 2.123796 43 H 2.442501 6.799927 11.062956 6.058417 6.586832 44 H 7.925246 5.990233 6.566739 4.655622 3.121583 45 H 4.421344 8.664785 12.603420 6.928508 7.922044 46 H 4.892424 7.452348 10.082113 3.978360 6.234557 47 H 6.760322 10.823911 14.448649 8.405936 9.670281 48 H 7.097917 9.901303 12.328198 6.218972 8.363641 6 7 8 9 10 6 N 0.000000 7 N 5.204008 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589602 10.927274 13.014623 0.000000 10 C 3.206182 2.955333 4.401938 10.344247 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578349 2.420361 3.594055 10.432454 1.543457 13 C 4.636147 3.281026 4.147208 11.760409 1.526419 14 C 2.980718 5.377093 6.881296 10.012142 2.539395 15 C 1.295252 4.924611 6.456296 8.845391 2.526145 16 C 5.505340 4.074052 4.245542 12.877112 2.557947 17 C 5.434150 3.598443 4.517653 12.113647 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960200 4.705569 14.159949 3.846170 20 C 6.768941 4.565541 4.953548 13.457547 3.829731 21 C 6.083413 2.197314 1.321092 12.484072 3.520769 22 C 2.309352 6.452585 7.902830 7.752256 4.739254 23 C 7.345177 5.140466 5.021242 14.397399 4.310279 24 C 2.448508 6.838682 8.751096 5.378752 5.505907 25 C 6.509608 1.320303 1.352112 12.077625 4.057655 26 C 3.734552 7.966544 9.785657 4.820137 6.773424 27 C 2.820570 6.749435 8.844515 4.820504 5.594713 28 C 4.865310 8.866004 10.773634 3.501919 7.877852 29 C 4.202024 7.785998 9.923309 3.501742 6.886297 30 C 5.056063 8.788662 10.840618 2.586256 7.930883 31 C 6.448529 9.942106 12.019669 1.159567 9.250671 32 H 3.318611 4.916888 5.905591 10.905061 2.132821 33 H 3.018095 2.715259 4.196051 9.465003 2.150613 34 H 3.977922 3.295398 3.911182 11.034241 2.194112 35 H 2.727928 5.317472 7.084601 9.207679 2.809729 36 H 4.013359 5.452003 6.765710 10.959803 2.750793 37 H 3.219157 6.383884 7.831066 10.051004 3.485419 38 H 3.790174 2.022802 4.123731 9.716938 1.926986 39 H 5.191715 3.547278 4.890939 11.394998 2.708223 40 H 7.568752 5.763577 5.187654 15.010990 4.704393 41 H 7.498584 5.172760 5.592530 13.845931 4.699424 42 H 6.386913 3.221634 2.148621 13.041239 3.915787 43 H 3.348711 7.281871 8.626981 7.722458 5.747008 44 H 7.239653 2.096558 2.144267 12.325497 4.891234 45 H 4.094918 8.303997 9.957230 5.620078 7.044820 46 H 2.438957 6.065998 8.218863 5.636973 4.839078 47 H 5.828521 9.780619 11.619429 3.483780 8.844222 48 H 4.828578 7.985724 10.188166 3.483552 7.229999 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838855 4.483989 17 C 3.538436 3.649089 1.392205 3.573110 4.871415 18 C 3.659987 4.400773 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432147 5.994419 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544370 6.993957 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157108 26 C 6.148109 6.641926 8.275845 6.581945 4.716048 27 C 5.193732 5.855737 7.017958 5.293063 4.109124 28 C 7.334762 7.787341 9.377852 7.640414 5.960101 29 C 6.552105 7.126255 8.283899 6.557430 5.490832 30 C 7.512358 8.003365 9.385776 7.633686 6.287965 31 C 8.884060 9.332893 10.683613 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885730 40 H 5.153929 5.039864 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944658 2.859096 3.758293 6.230448 5.516814 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212147 7.011184 45 H 6.334655 6.773568 8.533616 6.910615 4.843366 46 H 4.539868 5.300272 6.186455 4.506423 3.702117 47 H 8.272126 8.666215 10.353244 8.623481 6.853537 48 H 7.012097 7.590858 8.540854 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182195 6.836696 4.138297 4.804044 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083569 25 C 4.525769 4.135536 7.347485 5.119591 4.766150 26 C 9.090104 9.062554 2.502867 10.451026 10.430055 27 C 8.091984 7.500417 2.474437 9.379326 8.864636 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407851 8.663122 3.750576 10.676639 10.014335 30 C 10.429534 9.877760 4.258802 11.740453 11.245537 31 C 11.772415 11.092401 5.685472 13.067284 12.448005 32 H 2.762491 3.830867 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631106 5.440121 5.704005 34 H 2.948165 4.200757 4.651271 4.234474 5.202709 35 H 4.557751 3.782410 4.045056 5.572972 4.940528 36 H 3.381213 2.936679 5.318397 4.156161 3.786680 37 H 4.560058 4.568751 4.300787 5.513563 5.517197 38 H 3.949288 2.842457 4.895571 4.994731 4.151019 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353315 4.695444 7.065953 4.017536 5.210523 43 H 7.544092 8.250251 2.210294 8.889738 9.512436 44 H 5.393298 4.648488 8.085405 5.858486 5.160682 45 H 9.206249 9.448579 2.733140 10.574166 10.794226 46 H 7.338488 6.552905 2.660272 8.577192 7.901445 47 H 11.206773 11.074435 4.640909 12.568379 12.452181 48 H 9.750488 8.750927 4.615154 10.960848 10.063875 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761437 8.801050 0.000000 24 C 7.896509 2.531827 9.738162 0.000000 25 C 2.087154 7.657215 5.202266 8.122709 0.000000 26 C 8.912047 3.017854 11.033332 1.399103 9.211203 27 C 8.141773 3.764941 9.692273 1.398723 8.032254 28 C 9.995421 4.397585 12.129768 2.417553 10.092146 29 C 9.312782 4.943827 10.918466 2.418304 9.024389 30 C 10.181292 5.202190 12.082169 2.792497 10.010675 31 C 11.436581 6.605409 13.347092 4.219186 11.124020 32 H 4.767346 4.221306 4.829482 5.677520 5.908321 33 H 3.238308 3.780995 6.088313 4.662178 3.880042 34 H 2.642331 4.406372 5.187465 5.937629 4.126722 35 H 6.316112 4.846486 5.701582 4.826160 6.494175 36 H 5.972454 5.788612 4.296660 6.344202 6.424801 37 H 6.863817 4.692742 5.909573 5.329491 7.510080 38 H 3.744415 5.590443 5.040293 5.599656 3.221453 39 H 4.668034 7.182964 3.362981 7.318976 4.213240 40 H 4.590016 8.502951 2.156412 9.959694 5.817719 41 H 5.635117 9.354000 2.137026 9.740811 5.273943 42 H 1.077115 6.822409 4.895913 8.238590 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441059 44 H 3.128030 8.504424 5.727308 8.732715 1.077061 45 H 9.000428 2.719284 11.276688 2.156618 9.517803 46 H 7.565591 4.027281 8.792250 2.139469 7.354138 47 H 10.826316 5.055450 13.115515 3.397027 10.980759 48 H 9.686669 5.882197 11.069714 3.398080 9.185941 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702897 5.016333 6.812735 6.247537 7.052030 34 H 6.926225 6.456395 8.163927 7.768398 8.540118 35 H 6.178331 4.575627 7.103825 5.757327 6.927431 36 H 7.654053 6.268877 8.694931 7.498397 8.630631 37 H 6.517169 5.458843 7.590535 6.699479 7.673554 38 H 6.893250 5.305112 7.759363 6.383490 7.540666 39 H 8.694852 6.926537 9.576439 7.997219 9.270035 40 H 11.122621 10.213100 12.353224 11.537708 12.547850 41 H 11.112818 9.388832 12.037331 10.458811 11.743698 42 H 9.189164 8.637852 10.351411 9.863942 10.662924 43 H 2.908253 4.307752 4.241242 5.305487 5.281393 44 H 9.824013 8.502823 10.603629 9.387295 10.406486 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318743 0.000000 34 H 9.910115 2.561288 1.772633 0.000000 35 H 8.162879 3.051399 4.246080 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478176 4.894821 4.821650 1.768291 38 H 8.713536 4.021779 2.544965 3.482256 3.454438 39 H 10.416545 4.278552 4.487976 4.651808 3.448766 40 H 13.901120 4.516159 6.118426 4.701614 6.455990 41 H 12.881679 5.766113 6.551621 6.204151 5.486883 42 H 11.964189 4.685926 3.630315 2.540547 6.708150 43 H 6.614303 5.154664 4.596275 5.166260 5.904619 44 H 11.432583 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834513 5.858895 6.894062 6.664681 46 H 4.584586 5.546181 4.578763 5.999469 3.685713 47 H 2.667728 8.937564 7.673773 8.976752 8.131346 48 H 2.667347 8.015277 6.767151 8.330956 5.952933 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061804 4.609111 2.381027 0.000000 40 H 4.977626 6.181690 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556935 5.337542 4.233906 43 H 6.830302 5.665763 6.565529 8.234421 9.341183 44 H 7.102126 8.264602 3.738330 4.569021 6.585344 45 H 7.989607 6.769743 7.381917 9.192475 11.158717 46 H 5.410879 4.803046 4.450072 5.924909 9.460813 47 H 9.690201 8.521554 8.767020 10.624912 13.251732 48 H 7.718293 7.075634 6.509057 7.981481 11.877605 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468207 4.156292 9.291948 0.000000 45 H 11.550361 9.158274 2.244300 10.207719 0.000000 46 H 8.378539 8.120853 4.776524 7.797343 4.282076 47 H 13.082081 11.137481 4.688806 11.499824 2.448288 48 H 10.402341 10.322843 6.323705 9.440846 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008725803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610564291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3102 591. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000002897 -0.000002188 2 9 0.000000413 -0.000003333 -0.000000830 3 9 0.000000061 0.000000008 -0.000000554 4 8 -0.000000251 0.000001461 0.000000624 5 7 -0.000000773 -0.000001800 0.000002934 6 7 0.000000065 0.000000210 -0.000001582 7 7 -0.000000389 0.000000022 0.000004482 8 7 -0.000000411 -0.000001512 0.000005624 9 7 -0.000000547 0.000004781 0.000000450 10 6 -0.000000046 -0.000000284 0.000000107 11 6 0.000000538 -0.000000661 -0.000001849 12 6 -0.000000153 -0.000001705 0.000001358 13 6 -0.000000001 -0.000000243 -0.000000093 14 6 0.000000569 0.000001031 -0.000003068 15 6 0.000000260 -0.000001319 -0.000001633 16 6 0.000000315 -0.000001676 -0.000000668 17 6 -0.000000084 0.000001388 0.000000231 18 6 0.000000486 -0.000000504 -0.000000968 19 6 0.000000235 -0.000001700 -0.000000721 20 6 -0.000000102 0.000001505 -0.000000008 21 6 -0.000000592 -0.000003275 0.000003251 22 6 0.000000494 -0.000002796 -0.000001579 23 6 0.000000146 -0.000000068 -0.000000286 24 6 0.000000157 0.000000531 -0.000001037 25 6 -0.000001849 -0.000001152 0.000004568 26 6 0.000000414 -0.000000200 -0.000000984 27 6 -0.000000021 0.000002368 -0.000000671 28 6 0.000000078 0.000000894 -0.000000731 29 6 -0.000000140 0.000003482 -0.000000251 30 6 -0.000000266 0.000002685 -0.000000118 31 6 0.000000031 0.000003980 -0.000000098 32 1 0.000000647 -0.000001792 -0.000002382 33 1 -0.000000251 -0.000001660 0.000001657 34 1 0.000000044 -0.000003141 0.000000744 35 1 0.000000408 0.000002195 -0.000002599 36 1 0.000000605 0.000001324 -0.000003198 37 1 0.000000915 0.000000713 -0.000004429 38 1 -0.000000482 0.000001396 0.000001862 39 1 -0.000000277 0.000002601 0.000000455 40 1 0.000000427 -0.000002911 -0.000001013 41 1 -0.000000244 0.000002760 0.000000230 42 1 -0.000000414 -0.000004194 0.000003034 43 1 0.000000591 -0.000003448 -0.000001744 44 1 -0.000001355 0.000000470 0.000006229 45 1 0.000000383 -0.000001655 -0.000001335 46 1 -0.000000136 0.000002893 -0.000000568 47 1 0.000000117 0.000000328 -0.000000743 48 1 -0.000000349 0.000004901 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000089 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.00D-11 DEPred=-1.53D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.84D-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 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.01741701D-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: 0.29506 0.70494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79043 0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 -0.00000 0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 -0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 -0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08445 0.00000 -0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 -0.00000 -0.00000 -0.00000 2.10902 A73 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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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.064682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564380 2.599752 2 9 0 -3.557552 -0.955296 1.729930 3 9 0 -6.923243 -0.957194 -1.512702 4 8 0 -0.782802 0.323090 -1.210246 5 7 0 -2.190547 1.985939 0.815592 6 7 0 1.565209 -1.041313 0.233672 7 7 0 -1.982720 2.729264 -0.292258 8 7 0 -3.806384 3.454611 0.811063 9 7 0 8.667089 0.760907 -1.745554 10 6 0 -1.503990 -0.181540 -0.113308 11 6 0 -0.863008 -1.542946 0.272750 12 6 0 -1.380968 0.814012 1.059722 13 6 0 -2.968602 -0.394069 -0.487072 14 6 0 -0.774516 -2.470682 -0.935638 15 6 0 0.493456 -1.360923 0.887027 16 6 0 -3.929609 -0.773153 0.442980 17 6 0 -3.407207 -0.213273 -1.795955 18 6 0 2.658375 -0.932557 1.061921 19 6 0 -5.260545 -0.969097 0.133827 20 6 0 -4.733944 -0.399386 -2.159470 21 6 0 -3.286349 2.421598 1.449603 22 6 0 2.399052 -1.179725 2.382778 23 6 0 -5.637133 -0.774506 -1.182898 24 6 0 3.955786 -0.572924 0.480538 25 6 0 -2.976774 3.597028 -0.247082 26 6 0 5.120963 -0.528583 1.253767 27 6 0 4.037069 -0.265607 -0.881584 28 6 0 6.333039 -0.185202 0.687658 29 6 0 5.244446 0.078396 -1.459393 30 6 0 6.401138 0.120777 -0.675781 31 6 0 7.651163 0.474091 -1.265736 32 1 0 -1.516322 -1.984647 1.025804 33 1 0 -0.338648 1.115816 1.145256 34 1 0 -1.705259 0.377023 1.998948 35 1 0 -0.101529 -2.047656 -1.677051 36 1 0 -1.756195 -2.607072 -1.386123 37 1 0 -0.393826 -3.444348 -0.632700 38 1 0 -1.026849 1.259198 -1.300694 39 1 0 -2.679462 0.074645 -2.539644 40 1 0 -5.971754 -1.258824 0.891609 41 1 0 -5.066907 -0.258259 -3.176691 42 1 0 -3.653775 1.967946 2.354796 43 1 0 3.073765 -1.158461 3.221046 44 1 0 -3.098788 4.356364 -1.001126 45 1 0 5.086002 -0.768573 2.306826 46 1 0 3.137350 -0.299973 -1.477264 47 1 0 7.227825 -0.154611 1.292055 48 1 0 5.298335 0.314893 -2.512169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941221 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075655 4.858867 7 N 5.852270 4.488354 6.283966 2.841158 1.350206 8 N 7.008611 4.511486 5.880367 4.799392 2.183562 9 N 9.328481 12.824437 15.686445 9.475162 11.222676 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543387 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351553 4.101265 2.349997 4.127290 4.583628 21 C 5.785904 3.399345 5.780872 4.212634 1.338862 22 C 1.710311 5.996474 10.105912 5.029162 5.791539 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110363 6.666142 25 C 6.972027 4.996952 6.157706 4.057076 2.083995 26 C 4.692373 8.702036 12.365272 6.453770 7.744224 27 C 4.963141 8.060642 11.000229 4.866800 6.836159 28 C 6.063411 9.975127 13.459813 7.382113 8.796689 29 C 6.277318 9.418889 12.211795 6.037356 8.005836 30 C 6.748412 10.301499 13.394087 7.206634 8.917403 31 C 8.171193 11.689844 14.646600 8.435500 10.172359 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236832 3.872039 7.397229 2.524694 2.072516 34 H 3.184701 2.297484 6.429555 3.339576 2.055346 35 H 4.386817 4.974421 6.910275 2.510474 5.181424 36 H 4.820695 3.960182 5.425541 3.092616 5.111943 37 H 3.909465 4.667608 7.042274 3.831247 5.900320 38 H 5.131442 4.526933 6.302761 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408161 42 H 5.648175 2.990829 5.848368 4.863904 2.123795 43 H 2.442502 6.799931 11.062958 6.058420 6.586839 44 H 7.925253 5.990230 6.566739 4.655622 3.121583 45 H 4.421345 8.664796 12.603425 6.928520 7.922076 46 H 4.892422 7.452332 10.082099 3.978328 6.234507 47 H 6.760323 10.823918 14.448651 8.405942 9.670301 48 H 7.097915 9.901288 12.328183 6.218946 8.363597 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927256 13.014602 0.000000 10 C 3.206179 2.955332 4.401940 10.344239 0.000000 11 C 2.479799 4.452501 5.824844 10.010197 1.553488 12 C 3.578345 2.420361 3.594055 10.432443 1.543457 13 C 4.636144 3.281025 4.147213 11.760402 1.526419 14 C 2.980720 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924611 6.456296 8.845390 2.526145 16 C 5.505338 4.074050 4.245545 12.877105 2.557947 17 C 5.434147 3.598443 4.517661 12.113637 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826866 4.960197 4.705573 14.159943 3.846170 20 C 6.768939 4.565542 4.953557 13.457538 3.829731 21 C 6.083408 2.197314 1.321092 12.484054 3.520771 22 C 2.309352 6.452591 7.902834 7.752256 4.739257 23 C 7.345175 5.140465 5.021250 14.397391 4.310279 24 C 2.448507 6.838677 8.751089 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077605 4.057655 26 C 3.734551 7.966560 9.785671 4.820137 6.773429 27 C 2.820569 6.749401 8.844480 4.820504 5.594699 28 C 4.865309 8.866013 10.773642 3.501919 7.877854 29 C 4.202024 7.785964 9.923272 3.501742 6.886283 30 C 5.056062 8.788649 10.840602 2.586256 7.930877 31 C 6.448528 9.942091 12.019650 1.159566 9.250664 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018089 2.715260 4.196050 9.464991 2.150613 34 H 3.977919 3.295398 3.911182 11.034232 2.194112 35 H 2.727930 5.317471 7.084603 9.207681 2.809729 36 H 4.013360 5.452003 6.765715 10.959805 2.750794 37 H 3.219160 6.383884 7.831069 10.051010 3.485419 38 H 3.790171 2.022802 4.123733 9.716926 1.926986 39 H 5.191712 3.547280 4.890947 11.394988 2.708223 40 H 7.568751 5.763574 5.187657 15.010985 4.704393 41 H 7.498581 5.172762 5.592541 13.845921 4.699424 42 H 6.386908 3.221634 2.148621 13.041223 3.915789 43 H 3.348711 7.281878 8.626987 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325476 4.891234 45 H 4.094917 8.304031 9.957265 5.620078 7.044832 46 H 2.438958 6.065940 8.218807 5.636973 4.839054 47 H 5.828520 9.780640 11.619450 3.483780 8.844228 48 H 4.828578 7.985671 10.188111 3.483552 7.229979 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392205 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544366 6.993954 5.289876 3.574059 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148109 6.641937 8.275849 6.581938 4.716048 27 C 5.193731 5.855714 7.017946 5.293073 4.109124 28 C 7.334761 7.787347 9.377853 7.640408 5.960100 29 C 6.552104 7.126233 8.283887 6.557440 5.490831 30 C 7.512356 8.003357 9.385770 7.633687 6.287965 31 C 8.884059 9.332883 10.683606 8.931557 7.696391 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153929 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516814 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334654 6.773592 8.533625 6.910602 4.843365 46 H 4.539868 5.300233 6.186435 4.506443 3.702116 47 H 8.272125 8.666230 10.353249 8.623471 6.853536 48 H 7.012096 7.590825 8.540836 6.864720 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182201 6.836694 4.138300 4.804050 22 C 6.631747 7.218620 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715273 1.466499 9.231354 9.083566 25 C 4.525767 4.135538 7.347484 5.119589 4.766152 26 C 9.090108 9.062556 2.502867 10.451030 10.430057 27 C 8.091974 7.500405 2.474437 9.379317 8.864625 28 C 10.282388 10.051941 3.768524 11.633246 11.429354 29 C 9.407840 8.663109 3.750576 10.676630 10.014323 30 C 10.429529 9.877753 4.258802 11.740448 11.245530 31 C 11.772410 11.092392 5.685472 13.067279 12.447997 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651271 4.234474 5.202710 35 H 4.557751 3.782408 4.045057 5.572971 4.940526 36 H 3.381214 2.936677 5.318397 4.156161 3.786678 37 H 4.560059 4.568750 4.300786 5.513564 5.517196 38 H 3.949287 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353319 4.695450 7.065951 4.017541 5.210531 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393296 4.648490 8.085404 5.858484 5.160684 45 H 9.206258 9.448586 2.733140 10.574174 10.794232 46 H 7.338471 6.552886 2.660271 8.577177 7.901428 47 H 11.206778 11.074438 4.640910 12.568383 12.452184 48 H 9.750472 8.750908 4.615154 10.960833 10.063857 21 22 23 24 25 21 C 0.000000 22 C 6.794419 0.000000 23 C 4.761442 8.801052 0.000000 24 C 7.896503 2.531827 9.738159 0.000000 25 C 2.087154 7.657221 5.202266 8.122704 0.000000 26 C 8.912060 3.017856 11.033334 1.399102 9.211219 27 C 8.141742 3.764940 9.692263 1.398724 8.032219 28 C 9.995428 4.397586 12.129769 2.417553 10.092156 29 C 9.312750 4.943826 10.918455 2.418304 9.024352 30 C 10.181278 5.202190 12.082163 2.792497 10.010661 31 C 11.436565 6.605410 13.347085 4.219186 11.124003 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781001 6.088313 4.662173 3.880042 34 H 2.642331 4.406377 5.187465 5.937626 4.126722 35 H 6.316113 4.846485 5.701580 4.826161 6.494175 36 H 5.972456 5.788610 4.296659 6.344203 6.424802 37 H 6.863818 4.692737 5.909573 5.329493 7.510080 38 H 3.744416 5.590448 5.040292 5.599653 3.221453 39 H 4.668040 7.182965 3.362981 7.318972 4.213244 40 H 4.590018 8.502954 2.156413 9.959693 5.817716 41 H 5.635124 9.354001 2.137026 9.740807 5.273946 42 H 1.077115 6.822413 4.895920 8.238585 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441067 44 H 3.128030 8.504430 5.727308 8.732709 1.077061 45 H 9.000460 2.719286 11.276695 2.156617 9.517840 46 H 7.565541 4.027279 8.792235 2.139469 7.354079 47 H 10.826335 5.055452 13.115518 3.397027 10.980782 48 H 9.686622 5.882196 11.069698 3.398080 9.185884 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702910 5.016305 6.812742 6.247510 7.052021 34 H 6.926235 6.456375 8.163934 7.768379 8.540112 35 H 6.178325 4.575638 7.103819 5.757336 6.927432 36 H 7.654047 6.268886 8.694926 7.498405 8.630633 37 H 6.517157 5.458862 7.590526 6.699496 7.673558 38 H 6.893260 5.305088 7.759368 6.383465 7.540657 39 H 8.694853 6.926523 9.576438 7.997204 9.270027 40 H 11.122624 10.213091 12.353226 11.537699 12.547846 41 H 11.112819 9.388821 12.037330 10.458798 11.743691 42 H 9.189176 8.637824 10.351417 9.863913 10.662912 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824029 8.502785 10.603639 9.387255 10.406470 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370292 3.318742 0.000000 34 H 9.910107 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970883 2.478177 4.894820 4.821650 1.768291 38 H 8.713525 4.021779 2.544966 3.482257 3.454438 39 H 10.416536 4.278551 4.487977 4.651808 3.448763 40 H 13.901115 4.516160 6.118425 4.701614 6.455990 41 H 12.881670 5.766112 6.551621 6.204152 5.486879 42 H 11.964175 4.685927 3.630313 2.540546 6.708152 43 H 6.614303 5.154664 4.596282 5.166266 5.904618 44 H 11.432564 6.842592 4.767230 5.174700 7.102950 45 H 4.570281 6.834510 5.858925 6.894085 6.664669 46 H 4.584586 5.546182 4.578716 5.999437 3.685736 47 H 2.667728 8.937563 7.673790 8.976766 8.131337 48 H 2.667347 8.015278 6.767113 8.330928 5.952948 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061802 4.609108 2.381027 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337549 4.233910 43 H 6.830300 5.665758 6.565535 8.234423 9.341186 44 H 7.102127 8.264603 3.738330 4.569025 6.585341 45 H 7.989594 6.769719 7.381938 9.192482 11.158725 46 H 5.410896 4.803080 4.450028 5.924887 9.460799 47 H 9.690192 8.521538 8.767032 10.624915 13.251737 48 H 7.718306 7.075661 6.509020 7.981460 11.877592 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468210 4.156292 9.291955 0.000000 45 H 11.550366 9.158304 2.244305 10.207757 0.000000 46 H 8.378522 8.120808 4.776522 7.797281 4.282076 47 H 13.082083 11.137499 4.688810 11.499848 2.448289 48 H 10.402324 10.322800 6.323704 9.440784 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4010588671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612427185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000003224 -0.000001944 2 9 0.000000406 -0.000003340 -0.000000822 3 9 0.000000125 0.000000012 -0.000000521 4 8 -0.000000226 0.000001378 0.000000637 5 7 -0.000000548 -0.000001717 0.000002920 6 7 0.000000342 0.000000137 -0.000001303 7 7 -0.000000721 -0.000000012 0.000003989 8 7 -0.000000817 -0.000002057 0.000005243 9 7 -0.000000404 0.000004816 0.000000372 10 6 0.000000025 -0.000000284 0.000000007 11 6 0.000000425 -0.000000634 -0.000001854 12 6 -0.000000142 -0.000001853 0.000001342 13 6 0.000000053 -0.000000206 -0.000000120 14 6 0.000000600 0.000001018 -0.000003095 15 6 0.000000533 -0.000001051 -0.000001802 16 6 0.000000226 -0.000001734 -0.000000525 17 6 -0.000000142 0.000001407 0.000000126 18 6 0.000000285 -0.000000601 -0.000001481 19 6 0.000000261 -0.000001706 -0.000000692 20 6 -0.000000100 0.000001507 0.000000026 21 6 -0.000000752 -0.000002916 0.000003620 22 6 0.000000572 -0.000002523 -0.000001689 23 6 0.000000076 -0.000000058 -0.000000406 24 6 0.000000189 0.000000503 -0.000000978 25 6 -0.000001202 -0.000000794 0.000005040 26 6 0.000000145 -0.000000203 -0.000001055 27 6 -0.000000040 0.000002306 -0.000000507 28 6 0.000000076 0.000000896 -0.000000599 29 6 -0.000000259 0.000003431 -0.000000264 30 6 -0.000000141 0.000002739 -0.000000296 31 6 -0.000000203 0.000003913 0.000000043 32 1 0.000000625 -0.000001810 -0.000002369 33 1 -0.000000238 -0.000001630 0.000001650 34 1 0.000000031 -0.000003168 0.000000798 35 1 0.000000411 0.000002199 -0.000002580 36 1 0.000000598 0.000001333 -0.000003186 37 1 0.000000908 0.000000726 -0.000004420 38 1 -0.000000512 0.000001432 0.000001908 39 1 -0.000000276 0.000002607 0.000000472 40 1 0.000000416 -0.000002919 -0.000001011 41 1 -0.000000237 0.000002765 0.000000244 42 1 -0.000000385 -0.000004202 0.000003072 43 1 0.000000601 -0.000003418 -0.000001669 44 1 -0.000001369 0.000000437 0.000006226 45 1 0.000000410 -0.000001595 -0.000001354 46 1 -0.000000048 0.000002859 -0.000000545 47 1 0.000000156 0.000000375 -0.000000714 48 1 -0.000000327 0.000004861 0.000000065 ------------------------------------------------------------------- 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 0.000000142 RMS 0.000000028 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.37D-11 DEPred=-3.06D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.22D-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 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.70682985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -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 0.000186 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.050380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564374 2.599745 2 9 0 -3.557550 -0.955311 1.729926 3 9 0 -6.923243 -0.957192 -1.512704 4 8 0 -0.782805 0.323103 -1.210243 5 7 0 -2.190553 1.985937 0.815605 6 7 0 1.565211 -1.041312 0.233665 7 7 0 -1.982725 2.729270 -0.292240 8 7 0 -3.806395 3.454603 0.811081 9 7 0 8.667102 0.760882 -1.745553 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542942 0.272742 12 6 0 -1.380972 0.814010 1.059729 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470671 -0.935652 15 6 0 0.493458 -1.360920 0.887020 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213260 -1.795954 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399374 -2.159469 21 6 0 -3.286359 2.421588 1.449616 22 6 0 2.399051 -1.179719 2.382773 23 6 0 -5.637134 -0.774503 -1.182900 24 6 0 3.955789 -0.572924 0.480534 25 6 0 -2.976784 3.597028 -0.247062 26 6 0 5.120956 -0.528537 1.253775 27 6 0 4.037085 -0.265658 -0.881599 28 6 0 6.333034 -0.185162 0.687668 29 6 0 5.244464 0.078338 -1.459407 30 6 0 6.401146 0.120764 -0.675782 31 6 0 7.651174 0.474072 -1.265736 32 1 0 -1.516319 -1.984649 1.025794 33 1 0 -0.338653 1.115815 1.145265 34 1 0 -1.705263 0.377015 1.998952 35 1 0 -0.101527 -2.047640 -1.677062 36 1 0 -1.756192 -2.607059 -1.386138 37 1 0 -0.393822 -3.444338 -0.632719 38 1 0 -1.026853 1.259210 -1.300685 39 1 0 -2.679466 0.074666 -2.539641 40 1 0 -5.971752 -1.258840 0.891604 41 1 0 -5.066911 -0.258239 -3.176689 42 1 0 -3.653785 1.967929 2.354805 43 1 0 3.073764 -1.158457 3.221041 44 1 0 -3.098799 4.356368 -1.001102 45 1 0 5.085986 -0.768482 2.306845 46 1 0 3.137373 -0.300059 -1.477289 47 1 0 7.227813 -0.154534 1.292075 48 1 0 5.298362 0.314794 -2.512191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941211 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666646 3.075659 4.858874 7 N 5.852260 4.488359 6.283968 2.841158 1.350206 8 N 7.008602 4.511490 5.880362 4.799390 2.183562 9 N 9.328481 12.824445 15.686455 9.475175 11.222699 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543378 2.883947 6.361708 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140884 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210175 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785895 3.399347 5.780867 4.212632 1.338862 22 C 1.710311 5.996471 10.105910 5.029159 5.791534 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066797 5.110368 6.666151 25 C 6.972017 4.996955 6.157703 4.057074 2.083995 26 C 4.692372 8.702030 12.365270 6.453764 7.744207 27 C 4.963143 8.060656 11.000241 4.866824 6.836202 28 C 6.063410 9.975124 13.459813 7.382111 8.796681 29 C 6.277319 9.418903 12.211808 6.037380 8.005879 30 C 6.748412 10.301505 13.394095 7.206645 8.917421 31 C 8.171194 11.689851 14.646609 8.435512 10.172380 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184693 2.297485 6.429553 3.339575 2.055346 35 H 4.386819 4.974419 6.910276 2.510474 5.181425 36 H 4.820698 3.960179 5.425541 3.092616 5.111942 37 H 3.909472 4.667604 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648167 2.990831 5.848361 4.863903 2.123796 43 H 2.442501 6.799928 11.062956 6.058417 6.586833 44 H 7.925242 5.990233 6.566737 4.655620 3.121582 45 H 4.421344 8.664782 12.603418 6.928504 7.922035 46 H 4.892425 7.452354 10.082117 3.978371 6.234576 47 H 6.760321 10.823909 14.448648 8.405934 9.670277 48 H 7.097917 9.901309 12.328202 6.218981 8.363660 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927282 13.014632 0.000000 10 C 3.206183 2.955333 4.401939 10.344251 0.000000 11 C 2.479799 4.452502 5.824844 10.010200 1.553488 12 C 3.578351 2.420361 3.594055 10.432460 1.543457 13 C 4.636147 3.281027 4.147210 11.760413 1.526419 14 C 2.980718 5.377094 6.881297 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074053 4.245545 12.877115 2.557947 17 C 5.434151 3.598443 4.517654 12.113650 2.540580 18 C 1.375804 6.064858 7.816861 6.845027 4.389815 19 C 6.826867 4.960201 4.705572 14.159952 3.846170 20 C 6.768942 4.565542 4.953550 13.457550 3.829731 21 C 6.083415 2.197314 1.321092 12.484081 3.520769 22 C 2.309352 6.452585 7.902830 7.752256 4.739254 23 C 7.345177 5.140467 5.021245 14.397402 4.310279 24 C 2.448508 6.838685 8.751099 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077636 4.057654 26 C 3.734553 7.966540 9.785652 4.820137 6.773423 27 C 2.820570 6.749448 8.844529 4.820504 5.594719 28 C 4.865311 8.866002 10.773632 3.501919 7.877852 29 C 4.202024 7.786012 9.923323 3.501742 6.886303 30 C 5.056063 8.788669 10.840624 2.586256 7.930886 31 C 6.448530 9.942114 12.019677 1.159566 9.250674 32 H 3.318611 4.916887 5.905592 10.905062 2.132820 33 H 3.018097 2.715259 4.196051 9.465011 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727928 5.317472 7.084602 9.207678 2.809729 36 H 4.013359 5.452003 6.765711 10.959803 2.750793 37 H 3.219157 6.383884 7.831067 10.051001 3.485419 38 H 3.790175 2.022802 4.123731 9.716944 1.926986 39 H 5.191716 3.547278 4.890939 11.395002 2.708223 40 H 7.568752 5.763578 5.187658 15.010993 4.704393 41 H 7.498584 5.172761 5.592531 13.845934 4.699424 42 H 6.386915 3.221634 2.148621 13.041248 3.915788 43 H 3.348711 7.281871 8.626982 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325508 4.891233 45 H 4.094919 8.303986 9.957219 5.620078 7.044817 46 H 2.438957 6.066019 8.218884 5.636973 4.839087 47 H 5.828521 9.780613 11.619422 3.483780 8.844221 48 H 4.828578 7.985744 10.188187 3.483552 7.230007 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793241 2.523255 3.432147 5.994419 5.376885 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993958 5.289875 3.574060 25 C 5.581895 3.464030 3.998312 6.491619 6.157108 26 C 6.148110 6.641925 8.275844 6.581947 4.716048 27 C 5.193733 5.855748 7.017963 5.293059 4.109125 28 C 7.334762 7.787341 9.377852 7.640415 5.960101 29 C 6.552106 7.126266 8.283904 6.557427 5.490832 30 C 7.512358 8.003371 9.385779 7.633685 6.287966 31 C 8.884061 9.332900 10.683616 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944658 2.859096 3.758293 6.230448 5.516816 43 H 4.933402 5.329781 7.130540 5.814571 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011184 45 H 6.334656 6.773561 8.533613 6.910620 4.843366 46 H 4.539869 5.300288 6.186462 4.506415 3.702117 47 H 8.272126 8.666213 10.353243 8.623484 6.853537 48 H 7.012097 7.590872 8.540861 6.864700 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182194 6.836698 4.138297 4.804043 22 C 6.631745 7.218619 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525767 4.135532 7.347487 5.119589 4.766146 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091988 7.500421 2.474437 9.379330 8.864640 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407855 8.663126 3.750576 10.676643 10.014339 30 C 10.429536 9.877763 4.258803 11.740455 11.245540 31 C 11.772418 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453454 3.631108 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557750 3.782410 4.045056 5.572971 4.940528 36 H 3.381212 2.936679 5.318397 4.156159 3.786679 37 H 4.560056 4.568752 4.300786 5.513561 5.517197 38 H 3.949288 2.842457 4.895571 4.994731 4.151019 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353316 4.695443 7.065956 4.017536 5.210523 43 H 7.544092 8.250252 2.210294 8.889739 9.512436 44 H 5.393297 4.648484 8.085406 5.858485 5.160678 45 H 9.206247 9.448577 2.733140 10.574164 10.794224 46 H 7.338494 6.552912 2.660272 8.577198 7.901450 47 H 11.206772 11.074434 4.640910 12.568378 12.452181 48 H 9.750493 8.750933 4.615154 10.960853 10.063880 21 22 23 24 25 21 C 0.000000 22 C 6.794415 0.000000 23 C 4.761437 8.801051 0.000000 24 C 7.896513 2.531826 9.738163 0.000000 25 C 2.087154 7.657216 5.202263 8.122713 0.000000 26 C 8.912045 3.017854 11.033331 1.399103 9.211200 27 C 8.141786 3.764942 9.692277 1.398723 8.032269 28 C 9.995421 4.397585 12.129769 2.417553 10.092146 29 C 9.312796 4.943827 10.918469 2.418304 9.024405 30 C 10.181299 5.202190 12.082171 2.792497 10.010683 31 C 11.436590 6.605410 13.347095 4.219186 11.124030 32 H 4.767346 4.221306 4.829482 5.677520 5.908320 33 H 3.238308 3.780996 6.088313 4.662182 3.880042 34 H 2.642331 4.406374 5.187464 5.937633 4.126721 35 H 6.316112 4.846486 5.701581 4.826159 6.494173 36 H 5.972453 5.788612 4.296659 6.344202 6.424798 37 H 6.863817 4.692742 5.909572 5.329490 7.510078 38 H 3.744414 5.590443 5.040294 5.599658 3.221451 39 H 4.668033 7.182964 3.362981 7.318977 4.213235 40 H 4.590017 8.502951 2.156412 9.959695 5.817718 41 H 5.635116 9.354001 2.137026 9.740812 5.273938 42 H 1.077115 6.822411 4.895913 8.238594 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441061 44 H 3.128030 8.504424 5.727306 8.732718 1.077061 45 H 9.000419 2.719283 11.276686 2.156618 9.517793 46 H 7.565611 4.027281 8.792255 2.139469 7.354160 47 H 10.826312 5.055449 13.115515 3.397027 10.980754 48 H 9.686688 5.882197 11.069719 3.398080 9.185963 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702894 5.016346 6.812735 6.247549 7.052037 34 H 6.926224 6.456404 8.163929 7.768407 8.540124 35 H 6.178334 4.575623 7.103827 5.757323 6.927430 36 H 7.654056 6.268874 8.694932 7.498394 8.630631 37 H 6.517172 5.458835 7.590537 6.699472 7.673551 38 H 6.893248 5.305122 7.759362 6.383500 7.540671 39 H 8.694852 6.926541 9.576440 7.997223 9.270038 40 H 11.122620 10.213103 12.353224 11.537712 12.547852 41 H 11.112818 9.388836 12.037332 10.458814 11.743700 42 H 9.189162 8.637864 10.351411 9.863955 10.662931 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824008 8.502837 10.603628 9.387312 10.406494 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370311 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970875 2.478176 4.894821 4.821650 1.768291 38 H 8.713542 4.021779 2.544966 3.482256 3.454439 39 H 10.416548 4.278553 4.487976 4.651807 3.448767 40 H 13.901122 4.516159 6.118425 4.701613 6.455989 41 H 12.881681 5.766113 6.551621 6.204150 5.486883 42 H 11.964198 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596276 5.166263 5.904619 44 H 11.432593 6.842591 4.767229 5.174700 7.102949 45 H 4.570281 6.834514 5.858887 6.894057 6.664686 46 H 4.584586 5.546181 4.578782 5.999483 3.685705 47 H 2.667728 8.937565 7.673770 8.976751 8.131349 48 H 2.667348 8.015277 6.767168 8.330969 5.952927 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061805 4.609112 2.381027 0.000000 40 H 4.977624 6.181688 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556935 5.337541 4.233907 43 H 6.830302 5.665763 6.565529 8.234422 9.341183 44 H 7.102124 8.264601 3.738328 4.569017 6.585343 45 H 7.989611 6.769751 7.381910 9.192473 11.158715 46 H 5.410873 4.803033 4.450089 5.924916 9.460818 47 H 9.690204 8.521558 8.767017 10.624912 13.251731 48 H 7.718288 7.075624 6.509072 7.981488 11.877610 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392879 7.468906 0.000000 44 H 5.468202 4.156292 9.291949 0.000000 45 H 11.550359 9.158266 2.244298 10.207708 0.000000 46 H 8.378544 8.120871 4.776525 7.797365 4.282076 47 H 13.082081 11.137478 4.688805 11.499818 2.448288 48 H 10.402347 10.322860 6.323706 9.440870 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007532641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609371134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000709 -0.000003187 -0.000002077 2 9 0.000000400 -0.000003348 -0.000000793 3 9 0.000000088 0.000000011 -0.000000542 4 8 -0.000000243 0.000001411 0.000000613 5 7 -0.000000554 -0.000001790 0.000003052 6 7 0.000000215 0.000000173 -0.000001482 7 7 -0.000001028 -0.000000464 0.000003930 8 7 -0.000001067 -0.000002294 0.000004855 9 7 -0.000000456 0.000004810 0.000000399 10 6 -0.000000003 -0.000000298 0.000000083 11 6 0.000000468 -0.000000638 -0.000001854 12 6 -0.000000160 -0.000001747 0.000001368 13 6 0.000000045 -0.000000224 -0.000000119 14 6 0.000000593 0.000001022 -0.000003066 15 6 0.000000377 -0.000001098 -0.000001697 16 6 0.000000265 -0.000001699 -0.000000625 17 6 -0.000000121 0.000001397 0.000000178 18 6 0.000000363 -0.000000682 -0.000001187 19 6 0.000000208 -0.000001701 -0.000000736 20 6 -0.000000105 0.000001501 0.000000021 21 6 -0.000000337 -0.000002889 0.000003653 22 6 0.000000497 -0.000002532 -0.000001612 23 6 0.000000148 -0.000000062 -0.000000329 24 6 0.000000150 0.000000496 -0.000001005 25 6 -0.000001003 -0.000000154 0.000005346 26 6 0.000000361 -0.000000187 -0.000001013 27 6 -0.000000024 0.000002355 -0.000000635 28 6 0.000000092 0.000000919 -0.000000779 29 6 -0.000000090 0.000003473 -0.000000212 30 6 -0.000000151 0.000002724 -0.000000195 31 6 -0.000000244 0.000003893 0.000000052 32 1 0.000000646 -0.000001810 -0.000002370 33 1 -0.000000255 -0.000001637 0.000001648 34 1 0.000000053 -0.000003157 0.000000769 35 1 0.000000413 0.000002202 -0.000002600 36 1 0.000000600 0.000001330 -0.000003190 37 1 0.000000914 0.000000719 -0.000004429 38 1 -0.000000497 0.000001426 0.000001878 39 1 -0.000000270 0.000002604 0.000000464 40 1 0.000000430 -0.000002914 -0.000001008 41 1 -0.000000240 0.000002762 0.000000240 42 1 -0.000000401 -0.000004207 0.000003069 43 1 0.000000581 -0.000003416 -0.000001717 44 1 -0.000001388 0.000000439 0.000006193 45 1 0.000000385 -0.000001627 -0.000001330 46 1 -0.000000115 0.000002873 -0.000000565 47 1 0.000000104 0.000000345 -0.000000734 48 1 -0.000000353 0.000004877 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 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 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.27D-12 DEPred=-8.05D-12 R=-2.82D-01 Trust test=-2.82D-01 RLast= 8.55D-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 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.08895336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 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0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.988415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564381 2.599751 2 9 0 -3.557552 -0.955297 1.729930 3 9 0 -6.923243 -0.957193 -1.512702 4 8 0 -0.782802 0.323091 -1.210247 5 7 0 -2.190548 1.985939 0.815593 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982721 2.729263 -0.292258 8 7 0 -3.806382 3.454612 0.811067 9 7 0 8.667090 0.760907 -1.745553 10 6 0 -1.503990 -0.181540 -0.113309 11 6 0 -0.863008 -1.542946 0.272749 12 6 0 -1.380969 0.814011 1.059723 13 6 0 -2.968602 -0.394069 -0.487073 14 6 0 -0.774516 -2.470681 -0.935640 15 6 0 0.493456 -1.360923 0.887026 16 6 0 -3.929610 -0.773153 0.442980 17 6 0 -3.407208 -0.213273 -1.795955 18 6 0 2.658374 -0.932557 1.061921 19 6 0 -5.260545 -0.969097 0.133827 20 6 0 -4.733945 -0.399386 -2.159470 21 6 0 -3.286347 2.421599 1.449606 22 6 0 2.399051 -1.179727 2.382777 23 6 0 -5.637134 -0.774505 -1.182898 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976774 3.597029 -0.247079 26 6 0 5.120962 -0.528577 1.253768 27 6 0 4.037071 -0.265613 -0.881586 28 6 0 6.333038 -0.185196 0.687660 29 6 0 5.244448 0.078389 -1.459395 30 6 0 6.401138 0.120777 -0.675781 31 6 0 7.651164 0.474091 -1.265735 32 1 0 -1.516322 -1.984648 1.025803 33 1 0 -0.338649 1.115815 1.145256 34 1 0 -1.705259 0.377022 1.998948 35 1 0 -0.101530 -2.047655 -1.677053 36 1 0 -1.756196 -2.607072 -1.386124 37 1 0 -0.393825 -3.444347 -0.632702 38 1 0 -1.026850 1.259198 -1.300694 39 1 0 -2.679462 0.074645 -2.539644 40 1 0 -5.971754 -1.258825 0.891609 41 1 0 -5.066908 -0.258258 -3.176691 42 1 0 -3.653773 1.967947 2.354799 43 1 0 3.073765 -1.158464 3.221045 44 1 0 -3.098788 4.356365 -1.001123 45 1 0 5.086000 -0.768561 2.306829 46 1 0 3.137353 -0.299984 -1.477267 47 1 0 7.227823 -0.154599 1.292058 48 1 0 5.298338 0.314881 -2.512171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941220 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666644 3.075655 4.858867 7 N 5.852270 4.488354 6.283964 2.841157 1.350206 8 N 7.008610 4.511488 5.880370 4.799393 2.183562 9 N 9.328481 12.824438 15.686446 9.475163 11.222677 10 C 3.786652 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543386 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822542 14 C 3.954060 4.140886 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210179 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101264 2.349997 4.127290 4.583628 21 C 5.785903 3.399346 5.780875 4.212635 1.338861 22 C 1.710311 5.996474 10.105912 5.029162 5.791539 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066794 5.110363 6.666142 25 C 6.972027 4.996953 6.157708 4.057077 2.083995 26 C 4.692373 8.702035 12.365272 6.453769 7.744221 27 C 4.963142 8.060644 11.000231 4.866803 6.836164 28 C 6.063411 9.975126 13.459813 7.382113 8.796687 29 C 6.277318 9.418890 12.211797 6.037359 8.005840 30 C 6.748412 10.301499 13.394088 7.206635 8.917403 31 C 8.171194 11.689845 14.646601 8.435501 10.172360 32 H 2.788438 2.392066 6.060897 3.296002 4.032905 33 H 3.236831 3.872039 7.397229 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510473 5.181424 36 H 4.820695 3.960182 5.425542 3.092617 5.111943 37 H 3.909465 4.667609 7.042275 3.831247 5.900320 38 H 5.131442 4.526933 6.302760 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938969 2.573574 2.603272 5.817686 4.983150 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648173 2.990831 5.848371 4.863905 2.123795 43 H 2.442502 6.799931 11.062958 6.058421 6.586839 44 H 7.925252 5.990231 6.566740 4.655623 3.121583 45 H 4.421345 8.664794 12.603424 6.928518 7.922070 46 H 4.892423 7.452335 10.082101 3.978334 6.234514 47 H 6.760323 10.823916 14.448651 8.405941 9.670296 48 H 7.097916 9.901291 12.328185 6.218950 8.363603 6 7 8 9 10 6 N 0.000000 7 N 5.204003 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589601 10.927258 13.014602 0.000000 10 C 3.206179 2.955332 4.401941 10.344240 0.000000 11 C 2.479799 4.452501 5.824846 10.010198 1.553488 12 C 3.578345 2.420361 3.594055 10.432444 1.543457 13 C 4.636144 3.281024 4.147215 11.760403 1.526419 14 C 2.980720 5.377092 6.881301 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505338 4.074049 4.245548 12.877106 2.557947 17 C 5.434148 3.598443 4.517664 12.113639 2.540579 18 C 1.375804 6.064857 7.816857 6.845027 4.389814 19 C 6.826866 4.960196 4.705576 14.159944 3.846170 20 C 6.768939 4.565541 4.953561 13.457539 3.829731 21 C 6.083408 2.197314 1.321092 12.484054 3.520772 22 C 2.309352 6.452592 7.902833 7.752256 4.739257 23 C 7.345175 5.140464 5.021253 14.397392 4.310279 24 C 2.448508 6.838678 8.751089 5.378752 5.505905 25 C 6.509604 1.320303 1.352112 12.077607 4.057656 26 C 3.734552 7.966557 9.785666 4.820137 6.773428 27 C 2.820569 6.749406 8.844485 4.820504 5.594701 28 C 4.865310 8.866011 10.773638 3.501919 7.877853 29 C 4.202024 7.785969 9.923276 3.501742 6.886285 30 C 5.056062 8.788651 10.840602 2.586256 7.930878 31 C 6.448529 9.942092 12.019650 1.159566 9.250664 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018089 2.715260 4.196050 9.464992 2.150613 34 H 3.977919 3.295398 3.911182 11.034233 2.194112 35 H 2.727931 5.317470 7.084604 9.207682 2.809728 36 H 4.013361 5.452003 6.765717 10.959806 2.750794 37 H 3.219160 6.383883 7.831070 10.051009 3.485419 38 H 3.790171 2.022801 4.123734 9.716927 1.926986 39 H 5.191712 3.547280 4.890950 11.394989 2.708223 40 H 7.568751 5.763573 5.187660 15.010986 4.704393 41 H 7.498581 5.172760 5.592544 13.845922 4.699424 42 H 6.386908 3.221634 2.148621 13.041223 3.915790 43 H 3.348711 7.281879 8.626986 7.722458 5.747011 44 H 7.239648 2.096558 2.144267 12.325477 4.891235 45 H 4.094917 8.304025 9.957256 5.620078 7.044830 46 H 2.438958 6.065949 8.218815 5.636973 4.839057 47 H 5.828520 9.780636 11.619443 3.483780 8.844227 48 H 4.828578 7.985679 10.188118 3.483552 7.229982 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376884 22 C 3.901946 4.473703 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544366 6.993955 5.289876 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148109 6.641935 8.275848 6.581940 4.716048 27 C 5.193732 5.855717 7.017948 5.293072 4.109124 28 C 7.334761 7.787345 9.377853 7.640410 5.960100 29 C 6.552104 7.126236 8.283889 6.557439 5.490832 30 C 7.512357 8.003357 9.385771 7.633688 6.287965 31 C 8.884059 9.332884 10.683606 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718288 3.897203 2.125170 3.560946 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944660 2.859096 3.758299 6.230451 5.516814 43 H 4.933402 5.329786 7.130542 5.814568 3.485201 44 H 6.436096 4.443676 4.779940 7.212149 7.011185 45 H 6.334654 6.773587 8.533624 6.910605 4.843365 46 H 4.539868 5.300239 6.186438 4.506440 3.702116 47 H 8.272125 8.666226 10.353247 8.623474 6.853537 48 H 7.012096 7.590829 8.540839 6.864719 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410795 4.182203 6.836693 4.138302 4.804053 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715273 1.466499 9.231355 9.083566 25 C 4.525767 4.135540 7.347484 5.119590 4.766154 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091976 7.500406 2.474437 9.379318 8.864626 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407842 8.663110 3.750576 10.676631 10.014324 30 C 10.429529 9.877754 4.258802 11.740449 11.245531 31 C 11.772410 11.092393 5.685472 13.067279 12.447998 32 H 2.762492 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631104 5.440120 5.704006 34 H 2.948165 4.200758 4.651270 4.234474 5.202709 35 H 4.557750 3.782407 4.045058 5.572971 4.940525 36 H 3.381214 2.936678 5.318398 4.156161 3.786678 37 H 4.560060 4.568750 4.300786 5.513565 5.517196 38 H 3.949286 2.842456 4.895571 4.994729 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353322 4.695453 7.065950 4.017544 5.210534 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393297 4.648491 8.085404 5.858485 5.160685 45 H 9.206257 9.448585 2.733140 10.574173 10.794231 46 H 7.338473 6.552889 2.660272 8.577180 7.901430 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750475 8.750911 4.615154 10.960835 10.063860 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761445 8.801052 0.000000 24 C 7.896503 2.531827 9.738160 0.000000 25 C 2.087154 7.657221 5.202267 8.122704 0.000000 26 C 8.912056 3.017856 11.033333 1.399103 9.211215 27 C 8.141746 3.764941 9.692265 1.398724 8.032224 28 C 9.995425 4.397586 12.129768 2.417553 10.092153 29 C 9.312754 4.943826 10.918457 2.418304 9.024357 30 C 10.181278 5.202190 12.082164 2.792497 10.010661 31 C 11.436565 6.605410 13.347086 4.219186 11.124004 32 H 4.767348 4.221306 4.829482 5.677520 5.908322 33 H 3.238306 3.781001 6.088313 4.662173 3.880042 34 H 2.642331 4.406377 5.187465 5.937626 4.126722 35 H 6.316113 4.846486 5.701579 4.826162 6.494175 36 H 5.972458 5.788610 4.296659 6.344203 6.424804 37 H 6.863820 4.692737 5.909574 5.329492 7.510081 38 H 3.744417 5.590449 5.040292 5.599653 3.221453 39 H 4.668042 7.182965 3.362981 7.318972 4.213245 40 H 4.590020 8.502953 2.156413 9.959693 5.817717 41 H 5.635127 9.354001 2.137026 9.740808 5.273948 42 H 1.077115 6.822412 4.895923 8.238584 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441067 44 H 3.128030 8.504430 5.727310 8.732709 1.077061 45 H 9.000452 2.719286 11.276694 2.156617 9.517832 46 H 7.565548 4.027279 8.792237 2.139469 7.354088 47 H 10.826329 5.055452 13.115518 3.397027 10.980776 48 H 9.686628 5.882196 11.069701 3.398080 9.185892 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702907 5.016309 6.812740 6.247513 7.052021 34 H 6.926233 6.456378 8.163932 7.768381 8.540112 35 H 6.178328 4.575638 7.103822 5.757336 6.927433 36 H 7.654049 6.268886 8.694928 7.498405 8.630634 37 H 6.517159 5.458858 7.590528 6.699494 7.673558 38 H 6.893258 5.305092 7.759367 6.383469 7.540658 39 H 8.694853 6.926525 9.576438 7.997206 9.270028 40 H 11.122624 10.213093 12.353225 11.537701 12.547847 41 H 11.112818 9.388823 12.037330 10.458800 11.743692 42 H 9.189171 8.637827 10.351413 9.863915 10.662911 43 H 2.908256 4.307751 4.241244 5.305486 5.281393 44 H 9.824025 8.502791 10.603636 9.387261 10.406471 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370293 3.318742 0.000000 34 H 9.910108 2.561287 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970883 2.478177 4.894820 4.821650 1.768291 38 H 8.713527 4.021779 2.544967 3.482257 3.454438 39 H 10.416537 4.278551 4.487977 4.651808 3.448761 40 H 13.901116 4.516160 6.118425 4.701613 6.455990 41 H 12.881671 5.766112 6.551621 6.204152 5.486878 42 H 11.964174 4.685929 3.630312 2.540546 6.708153 43 H 6.614304 5.154664 4.596282 5.166266 5.904619 44 H 11.432565 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834511 5.858919 6.894081 6.664672 46 H 4.584586 5.546182 4.578723 5.999442 3.685733 47 H 2.667728 8.937563 7.673786 8.976763 8.131340 48 H 2.667347 8.015278 6.767118 8.330932 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977627 6.181693 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206940 6.988945 4.556937 5.337551 4.233913 43 H 6.830300 5.665758 6.565536 8.234423 9.341186 44 H 7.102129 8.264604 3.738330 4.569027 6.585342 45 H 7.989597 6.769723 7.381935 9.192480 11.158723 46 H 5.410894 4.803075 4.450035 5.924890 9.460802 47 H 9.690195 8.521541 8.767030 10.624914 13.251736 48 H 7.718305 7.075657 6.509026 7.981463 11.877594 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392880 7.468908 0.000000 44 H 5.468212 4.156292 9.291956 0.000000 45 H 11.550365 9.158296 2.244304 10.207750 0.000000 46 H 8.378524 8.120814 4.776523 7.797291 4.282076 47 H 13.082082 11.137493 4.688809 11.499842 2.448289 48 H 10.402326 10.322805 6.323704 9.440793 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900768 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009783641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611622187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2139 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000571 -0.000003308 -0.000001929 2 9 0.000000409 -0.000003333 -0.000000847 3 9 0.000000132 0.000000010 -0.000000514 4 8 -0.000000210 0.000001347 0.000000651 5 7 -0.000000539 -0.000001667 0.000002919 6 7 0.000000372 0.000000097 -0.000001280 7 7 -0.000000617 0.000000090 0.000003936 8 7 -0.000000797 -0.000002095 0.000005268 9 7 -0.000000273 0.000004849 0.000000309 10 6 0.000000030 -0.000000286 -0.000000035 11 6 0.000000415 -0.000000615 -0.000001834 12 6 -0.000000163 -0.000001887 0.000001308 13 6 0.000000044 -0.000000204 -0.000000122 14 6 0.000000608 0.000001014 -0.000003108 15 6 0.000000557 -0.000000993 -0.000001791 16 6 0.000000203 -0.000001758 -0.000000489 17 6 -0.000000130 0.000001413 0.000000126 18 6 0.000000261 -0.000000621 -0.000001574 19 6 0.000000313 -0.000001707 -0.000000652 20 6 -0.000000110 0.000001511 0.000000017 21 6 -0.000000866 -0.000002873 0.000003647 22 6 0.000000557 -0.000002451 -0.000001685 23 6 0.000000040 -0.000000056 -0.000000444 24 6 0.000000190 0.000000501 -0.000000984 25 6 -0.000001232 -0.000000890 0.000005061 26 6 0.000000165 -0.000000191 -0.000001035 27 6 0.000000000 0.000002313 -0.000000560 28 6 0.000000118 0.000000953 -0.000000769 29 6 -0.000000120 0.000003421 -0.000000166 30 6 0.000000006 0.000002783 -0.000000403 31 6 -0.000000657 0.000003789 0.000000265 32 1 0.000000627 -0.000001810 -0.000002385 33 1 -0.000000239 -0.000001621 0.000001648 34 1 0.000000029 -0.000003167 0.000000809 35 1 0.000000412 0.000002195 -0.000002575 36 1 0.000000600 0.000001337 -0.000003181 37 1 0.000000904 0.000000729 -0.000004417 38 1 -0.000000520 0.000001438 0.000001922 39 1 -0.000000282 0.000002610 0.000000474 40 1 0.000000405 -0.000002924 -0.000001017 41 1 -0.000000233 0.000002770 0.000000240 42 1 -0.000000373 -0.000004197 0.000003080 43 1 0.000000618 -0.000003411 -0.000001640 44 1 -0.000001354 0.000000421 0.000006232 45 1 0.000000399 -0.000001579 -0.000001337 46 1 -0.000000041 0.000002839 -0.000000533 47 1 0.000000122 0.000000384 -0.000000696 48 1 -0.000000351 0.000004830 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 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 0.000000056 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 6.37D-12 DEPred=-6.99D-12 R=-9.11D-01 Trust test=-9.11D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.80994496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00001 -0.00001 -1.01143 D11 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0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.468636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564364 2.599736 2 9 0 -3.557549 -0.955336 1.729919 3 9 0 -6.923243 -0.957190 -1.512709 4 8 0 -0.782808 0.323123 -1.210236 5 7 0 -2.190564 1.985934 0.815626 6 7 0 1.565215 -1.041310 0.233655 7 7 0 -1.982735 2.729279 -0.292211 8 7 0 -3.806416 3.454588 0.811108 9 7 0 8.667121 0.760842 -1.745553 10 6 0 -1.503994 -0.181529 -0.113307 11 6 0 -0.863004 -1.542937 0.272731 12 6 0 -1.380980 0.814007 1.059739 13 6 0 -2.968605 -0.394060 -0.487074 14 6 0 -0.774508 -2.470653 -0.935672 15 6 0 0.493460 -1.360916 0.887009 16 6 0 -3.929609 -0.773170 0.442972 17 6 0 -3.407214 -0.213239 -1.795952 18 6 0 2.658378 -0.932547 1.061908 19 6 0 -5.260543 -0.969116 0.133817 20 6 0 -4.733950 -0.399353 -2.159469 21 6 0 -3.286376 2.421570 1.449635 22 6 0 2.399050 -1.179708 2.382765 23 6 0 -5.637135 -0.774500 -1.182904 24 6 0 3.955794 -0.572924 0.480528 25 6 0 -2.976800 3.597030 -0.247029 26 6 0 5.120946 -0.528463 1.253789 27 6 0 4.037110 -0.265740 -0.881622 28 6 0 6.333027 -0.185098 0.687683 29 6 0 5.244492 0.078245 -1.459429 30 6 0 6.401158 0.120744 -0.675785 31 6 0 7.651190 0.474040 -1.265737 32 1 0 -1.516314 -1.984653 1.025779 33 1 0 -0.338661 1.115815 1.145280 34 1 0 -1.705269 0.377002 1.998958 35 1 0 -0.101523 -2.047614 -1.677079 36 1 0 -1.756188 -2.607040 -1.386159 37 1 0 -0.393814 -3.444323 -0.632749 38 1 0 -1.026858 1.259231 -1.300668 39 1 0 -2.679471 0.074700 -2.539636 40 1 0 -5.971749 -1.258865 0.891594 41 1 0 -5.066915 -0.258206 -3.176687 42 1 0 -3.653803 1.967901 2.354819 43 1 0 3.073761 -1.158447 3.221035 44 1 0 -3.098816 4.356376 -1.001062 45 1 0 5.085960 -0.768338 2.306874 46 1 0 3.137411 -0.300196 -1.477327 47 1 0 7.227793 -0.154412 1.292105 48 1 0 5.298406 0.314636 -2.512227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433328 0.000000 3 F 8.724077 4.673600 0.000000 4 O 4.518629 4.240065 6.279780 0.000000 5 N 4.941196 3.369814 6.039981 2.975035 0.000000 6 N 2.557699 5.337500 8.666649 3.075665 4.858886 7 N 5.852244 4.488366 6.283971 2.841159 1.350206 8 N 7.008588 4.511494 5.880351 4.799387 2.183563 9 N 9.328481 12.824458 15.686470 9.475196 11.222737 10 C 3.786639 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119173 6.344872 2.384911 3.809209 12 C 3.543364 2.883950 6.361707 2.398242 1.445140 13 C 4.970089 2.361554 4.124101 2.411436 2.822542 14 C 3.954069 4.140879 6.358497 2.807247 4.993338 15 C 1.743266 4.157604 7.805712 2.977127 4.290744 16 C 5.210169 1.351978 3.580559 3.719854 3.282651 17 C 6.197010 3.606254 3.605018 2.741943 3.624491 18 C 2.533469 6.251760 9.921529 4.310581 5.664841 19 C 6.520930 2.334078 2.340035 4.850409 4.315316 20 C 7.351547 4.101265 2.349997 4.127292 4.583622 21 C 5.785882 3.399351 5.780858 4.212630 1.338862 22 C 1.710311 5.996467 10.105908 5.029153 5.791525 23 C 7.462312 3.583562 1.340232 4.976948 4.846954 24 C 3.971400 7.626108 11.066802 5.110375 6.666165 25 C 6.972002 4.996961 6.157701 4.057072 2.083995 26 C 4.692371 8.702022 12.365266 6.453753 7.744182 27 C 4.963145 8.060678 11.000260 4.866863 6.836271 28 C 6.063409 9.975120 13.459813 7.382107 8.796668 29 C 6.277321 9.418925 12.211829 6.037418 8.005949 30 C 6.748413 10.301515 13.394106 7.206662 8.917451 31 C 8.171194 11.689863 14.646622 8.435531 10.172415 32 H 2.788440 2.392059 6.060898 3.296001 4.032906 33 H 3.236804 3.872041 7.397228 2.524695 2.072516 34 H 3.184680 2.297487 6.429551 3.339575 2.055346 35 H 4.386824 4.974416 6.910275 2.510475 5.181426 36 H 4.820703 3.960173 5.425540 3.092615 5.111941 37 H 3.909484 4.667598 7.042273 3.831247 5.900321 38 H 5.131422 4.526937 6.302765 0.971616 2.522104 39 H 6.390508 4.478961 4.486533 2.329452 3.892252 40 H 6.938961 2.573574 2.603271 5.817687 4.983157 41 H 8.298897 5.180632 2.589084 4.749573 5.408153 42 H 5.648156 2.990833 5.848348 4.863900 2.123796 43 H 2.442501 6.799923 11.062953 6.058410 6.586823 44 H 7.925226 5.990240 6.566736 4.655618 3.121582 45 H 4.421341 8.664762 12.603406 6.928477 7.921972 46 H 4.892430 7.452390 10.082145 3.978439 6.234688 47 H 6.760319 10.823898 14.448643 8.405920 9.670241 48 H 7.097919 9.901341 12.328231 6.219036 8.363762 6 7 8 9 10 6 N 0.000000 7 N 5.204020 0.000000 8 N 7.028583 2.251488 0.000000 9 N 7.589604 10.927323 13.014681 0.000000 10 C 3.206190 2.955334 4.401936 10.344268 0.000000 11 C 2.479799 4.452503 5.824842 10.010202 1.553488 12 C 3.578363 2.420360 3.594055 10.432489 1.543457 13 C 4.636152 3.281030 4.147204 11.760429 1.526419 14 C 2.980713 5.377094 6.881293 10.012134 2.539395 15 C 1.295252 4.924611 6.456297 8.845393 2.526145 16 C 5.505343 4.074059 4.245544 12.877129 2.557947 17 C 5.434156 3.598442 4.517641 12.113668 2.540580 18 C 1.375804 6.064861 7.816868 6.845027 4.389818 19 C 6.826870 4.960207 4.705568 14.159965 3.846170 20 C 6.768946 4.565542 4.953535 13.457567 3.829732 21 C 6.083427 2.197315 1.321092 12.484124 3.520767 22 C 2.309352 6.452574 7.902823 7.752255 4.739249 23 C 7.345180 5.140470 5.021235 14.397417 4.310279 24 C 2.448509 6.838698 8.751117 5.378752 5.505916 25 C 6.509621 1.320303 1.352112 12.077684 4.057653 26 C 3.734555 7.966510 9.785625 4.820137 6.773414 27 C 2.820570 6.749524 8.844607 4.820504 5.594750 28 C 4.865313 8.865985 10.773619 3.501919 7.877849 29 C 4.202025 7.786090 9.923406 3.501742 6.886334 30 C 5.056065 8.788700 10.840662 2.586255 7.930901 31 C 6.448531 9.942151 12.019721 1.159567 9.250690 32 H 3.318611 4.916889 5.905590 10.905062 2.132821 33 H 3.018111 2.715257 4.196052 9.465043 2.150614 34 H 3.977935 3.295398 3.911182 11.034273 2.194112 35 H 2.727924 5.317473 7.084598 9.207673 2.809730 36 H 4.013356 5.452003 6.765705 10.959797 2.750793 37 H 3.219149 6.383885 7.831063 10.050985 3.485419 38 H 3.790182 2.022802 4.123729 9.716972 1.926986 39 H 5.191723 3.547273 4.890924 11.395022 2.708223 40 H 7.568755 5.763585 5.187657 15.011006 4.704393 41 H 7.498589 5.172759 5.592513 13.845951 4.699424 42 H 6.386927 3.221635 2.148621 13.041289 3.915785 43 H 3.348711 7.281858 8.626974 7.722457 5.747003 44 H 7.239664 2.096557 2.144267 12.325559 4.891232 45 H 4.094923 8.303916 9.957147 5.620077 7.044794 46 H 2.438956 6.066145 8.219007 5.636972 4.839139 47 H 5.828524 9.780571 11.619381 3.483780 8.844209 48 H 4.828578 7.985861 10.188309 3.483552 7.230051 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838850 4.483989 17 C 3.538438 3.649086 1.392206 3.573113 4.871416 18 C 3.659987 4.400780 5.861079 4.259202 2.213811 19 C 4.436994 4.368967 2.443190 4.850044 5.816301 20 C 4.712494 4.803952 2.431744 4.633049 6.126292 21 C 4.793240 2.523255 3.432141 5.994416 5.376887 22 C 3.901945 4.473692 6.137176 4.769700 2.429278 23 C 5.049920 5.066326 2.783876 5.155890 6.497124 24 C 4.919849 5.544386 6.993964 5.289873 3.574061 25 C 5.581894 3.464030 3.998311 6.491617 6.157108 26 C 6.148112 6.641906 8.275838 6.581962 4.716050 27 C 5.193734 5.855803 7.017989 5.293036 4.109126 28 C 7.334765 7.787332 9.377850 7.640426 5.960102 29 C 6.552108 7.126320 8.283931 6.557406 5.490834 30 C 7.512361 8.003395 9.385792 7.633680 6.287967 31 C 8.884063 9.332926 10.683630 8.931548 7.696394 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625514 34 H 2.715775 1.085481 2.893252 4.193746 3.015161 35 H 2.153209 4.161257 3.517173 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217852 2.427993 2.676880 3.756186 3.736638 39 H 3.718293 3.897199 2.125170 3.560956 4.885732 40 H 5.153927 5.039865 3.415770 5.640802 6.466017 41 H 5.587654 5.716911 3.413998 5.323704 6.974766 42 H 4.944657 2.859096 3.758285 6.230444 5.516818 43 H 4.933401 5.329773 7.130536 5.814574 3.485200 44 H 6.436093 4.443675 4.779936 7.212143 7.011183 45 H 6.334660 6.773512 8.533595 6.910649 4.843369 46 H 4.539870 5.300378 6.186504 4.506371 3.702119 47 H 8.272129 8.666187 10.353233 8.623502 6.853539 48 H 7.012099 7.590949 8.540899 6.864666 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743602 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410789 4.182183 6.836705 4.138293 4.804031 22 C 6.631741 7.218617 1.368577 7.985705 8.492381 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888034 7.715284 1.466499 9.231362 9.083576 25 C 4.525770 4.135525 7.347491 5.119591 4.766139 26 C 9.090096 9.062549 2.502867 10.451020 10.430051 27 C 8.092011 7.500447 2.474438 9.379350 8.864662 28 C 10.282384 10.051942 3.768524 11.633242 11.429356 29 C 9.407878 8.663154 3.750577 10.676664 10.014363 30 C 10.429547 9.877777 4.258803 11.740465 11.245553 31 C 11.772431 11.092420 5.685472 13.067299 12.448023 32 H 2.762489 3.830871 4.305379 3.980724 4.797099 33 H 4.117815 4.453452 3.631113 5.440121 5.704004 34 H 2.948164 4.200754 4.651279 4.234473 5.202706 35 H 4.557748 3.782413 4.045056 5.572969 4.940530 36 H 3.381207 2.936682 5.318397 4.156155 3.786682 37 H 4.560052 4.568755 4.300786 5.513558 5.517200 38 H 3.949291 2.842458 4.895571 4.994734 4.151021 39 H 3.343304 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353311 4.695431 7.065964 4.017528 5.210509 43 H 7.544088 8.250249 2.210294 8.889735 9.512434 44 H 5.393301 4.648477 8.085409 5.858488 5.160672 45 H 9.206228 9.448562 2.733141 10.574149 10.794212 46 H 7.338530 6.552953 2.660274 8.577229 7.901485 47 H 11.206762 11.074427 4.640909 12.568370 12.452175 48 H 9.750527 8.750972 4.615154 10.960883 10.063915 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761428 8.801048 0.000000 24 C 7.896530 2.531826 9.738168 0.000000 25 C 2.087154 7.657206 5.202260 8.122728 0.000000 26 C 8.912021 3.017851 11.033327 1.399103 9.211169 27 C 8.141857 3.764944 9.692297 1.398723 8.032349 28 C 9.995410 4.397582 12.129768 2.417553 10.092129 29 C 9.312870 4.943829 10.918491 2.418305 9.024490 30 C 10.181333 5.202190 12.082183 2.792498 10.010719 31 C 11.436629 6.605409 13.347108 4.219186 11.124073 32 H 4.767345 4.221306 4.829484 5.677520 5.908320 33 H 3.238310 3.780986 6.088313 4.662197 3.880042 34 H 2.642332 4.406369 5.187463 5.937644 4.126722 35 H 6.316109 4.846489 5.701581 4.826158 6.494171 36 H 5.972447 5.788615 4.296658 6.344200 6.424795 37 H 6.863814 4.692749 5.909572 5.329484 7.510076 38 H 3.744412 5.590433 5.040296 5.599667 3.221449 39 H 4.668021 7.182962 3.362981 7.318985 4.213224 40 H 4.590016 8.502948 2.156412 9.959699 5.817723 41 H 5.635102 9.353999 2.137026 9.740818 5.273928 42 H 1.077115 6.822408 4.895901 8.238612 3.143566 43 H 7.510374 1.076282 9.768408 2.937890 8.441050 44 H 3.128030 8.504413 5.727305 8.732733 1.077061 45 H 9.000355 2.719278 11.276673 2.156618 9.517718 46 H 7.565722 4.027286 8.792286 2.139469 7.354290 47 H 10.826276 5.055446 13.115508 3.397027 10.980709 48 H 9.686795 5.882199 11.069750 3.398080 9.186091 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118280 8.060079 7.492683 8.367460 33 H 5.702871 5.016413 6.812724 6.247613 7.052065 34 H 6.926208 6.456452 8.163921 7.768454 8.540145 35 H 6.178348 4.575599 7.103838 5.757302 6.927426 36 H 7.654069 6.268854 8.694942 7.498376 8.630627 37 H 6.517196 5.458792 7.590552 6.699431 7.673539 38 H 6.893228 5.305177 7.759352 6.383554 7.540693 39 H 8.694848 6.926569 9.576440 7.997253 9.270053 40 H 11.122614 10.213121 12.353222 11.537731 12.547862 41 H 11.112815 9.388857 12.037333 10.458838 11.743714 42 H 9.189141 8.637930 10.351402 9.864023 10.662964 43 H 2.908247 4.307756 4.241237 5.305489 5.281392 44 H 9.823975 8.502920 10.603609 9.387401 10.406531 45 H 1.080626 3.393994 2.125353 3.863530 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386991 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370341 3.318742 0.000000 34 H 9.910145 2.561288 1.772633 0.000000 35 H 8.162874 3.051399 4.246084 4.686577 0.000000 36 H 9.899814 2.502468 4.719874 4.512883 1.770736 37 H 8.970861 2.478176 4.894822 4.821651 1.768291 38 H 8.713568 4.021779 2.544964 3.482255 3.454439 39 H 10.416566 4.278557 4.487974 4.651805 3.448773 40 H 13.901134 4.516157 6.118426 4.701613 6.455986 41 H 12.881697 5.766117 6.551619 6.204148 5.486886 42 H 11.964235 4.685925 3.630317 2.540548 6.708148 43 H 6.614302 5.154663 4.596265 5.166256 5.904622 44 H 11.432638 6.842591 4.767229 5.174699 7.102947 45 H 4.570279 6.834519 5.858827 6.894013 6.664714 46 H 4.584585 5.546177 4.578890 5.999558 3.685656 47 H 2.667728 8.937568 7.673739 8.976728 8.131368 48 H 2.667347 8.015274 6.767257 8.331034 5.952893 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061812 4.609117 2.381026 0.000000 40 H 4.977619 6.181683 5.966470 4.938707 0.000000 41 H 4.436657 6.201680 4.705754 2.493301 4.286134 42 H 6.206927 6.988938 4.556933 5.337529 4.233902 43 H 6.830305 5.665771 6.565519 8.234419 9.341180 44 H 7.102121 8.264599 3.738326 4.569006 6.585350 45 H 7.989637 6.769801 7.381866 9.192458 11.158699 46 H 5.410835 4.802956 4.450186 5.924960 9.460847 47 H 9.690221 8.521589 8.766991 10.624905 13.251722 48 H 7.718258 7.075562 6.509155 7.981531 11.877638 41 42 43 44 45 41 H 0.000000 42 H 6.127805 0.000000 43 H 10.392876 7.468902 0.000000 44 H 5.468192 4.156292 9.291936 0.000000 45 H 11.550348 9.158208 2.244286 10.207629 0.000000 46 H 8.378577 8.120972 4.776531 7.797501 4.282076 47 H 13.082077 11.137446 4.688799 11.499769 2.448287 48 H 10.402381 10.322958 6.323709 9.441007 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900784 0.0620316 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002505643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604344107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2229 2068. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003049 -0.000002025 2 9 0.000000386 -0.000003351 -0.000000807 3 9 0.000000056 0.000000011 -0.000000564 4 8 -0.000000251 0.000001441 0.000000601 5 7 -0.000000676 -0.000001776 0.000003054 6 7 0.000000185 0.000000225 -0.000001399 7 7 -0.000001088 -0.000000435 0.000003846 8 7 -0.000001018 -0.000002276 0.000004983 9 7 -0.000000539 0.000004784 0.000000444 10 6 -0.000000015 -0.000000316 0.000000136 11 6 0.000000480 -0.000000691 -0.000001900 12 6 -0.000000050 -0.000001821 0.000001434 13 6 0.000000045 -0.000000213 -0.000000110 14 6 0.000000588 0.000001047 -0.000003046 15 6 0.000000500 -0.000001165 -0.000001799 16 6 0.000000346 -0.000001666 -0.000000611 17 6 -0.000000122 0.000001394 0.000000175 18 6 0.000000331 -0.000000601 -0.000001317 19 6 0.000000139 -0.000001706 -0.000000771 20 6 -0.000000069 0.000001505 0.000000003 21 6 -0.000000367 -0.000002932 0.000003701 22 6 0.000000552 -0.000002661 -0.000001586 23 6 0.000000180 -0.000000067 -0.000000281 24 6 0.000000187 0.000000522 -0.000001005 25 6 -0.000000908 -0.000000198 0.000005236 26 6 0.000000224 -0.000000218 -0.000001004 27 6 -0.000000084 0.000002322 -0.000000511 28 6 0.000000025 0.000000865 -0.000000578 29 6 -0.000000256 0.000003460 -0.000000297 30 6 -0.000000202 0.000002724 -0.000000206 31 6 0.000000124 0.000003995 -0.000000122 32 1 0.000000626 -0.000001809 -0.000002337 33 1 -0.000000250 -0.000001633 0.000001647 34 1 0.000000042 -0.000003156 0.000000766 35 1 0.000000399 0.000002198 -0.000002592 36 1 0.000000606 0.000001324 -0.000003193 37 1 0.000000917 0.000000719 -0.000004435 38 1 -0.000000497 0.000001439 0.000001861 39 1 -0.000000268 0.000002601 0.000000461 40 1 0.000000441 -0.000002912 -0.000000999 41 1 -0.000000245 0.000002758 0.000000246 42 1 -0.000000406 -0.000004211 0.000003013 43 1 0.000000587 -0.000003438 -0.000001716 44 1 -0.000001407 0.000000476 0.000006173 45 1 0.000000398 -0.000001627 -0.000001360 46 1 -0.000000107 0.000002881 -0.000000563 47 1 0.000000170 0.000000343 -0.000000714 48 1 -0.000000335 0.000004897 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 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 0.000000305 RMS 0.000000052 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.82D-11 DEPred=-4.47D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.66665382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61907 0.38093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.697670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564374 2.599740 2 9 0 -3.557549 -0.955318 1.729923 3 9 0 -6.923245 -0.957190 -1.512704 4 8 0 -0.782807 0.323109 -1.210243 5 7 0 -2.190556 1.985935 0.815611 6 7 0 1.565212 -1.041311 0.233660 7 7 0 -1.982731 2.729271 -0.292232 8 7 0 -3.806398 3.454601 0.811096 9 7 0 8.667109 0.760870 -1.745549 10 6 0 -1.503993 -0.181534 -0.113309 11 6 0 -0.863006 -1.542941 0.272736 12 6 0 -1.380974 0.814008 1.059731 13 6 0 -2.968604 -0.394064 -0.487074 14 6 0 -0.774512 -2.470665 -0.935661 15 6 0 0.493458 -1.360920 0.887014 16 6 0 -3.929609 -0.773162 0.442976 17 6 0 -3.407213 -0.213254 -1.795953 18 6 0 2.658376 -0.932552 1.061912 19 6 0 -5.260544 -0.969107 0.133822 20 6 0 -4.733950 -0.399367 -2.159469 21 6 0 -3.286360 2.421584 1.449626 22 6 0 2.399050 -1.179719 2.382769 23 6 0 -5.637136 -0.774502 -1.182899 24 6 0 3.955790 -0.572924 0.480532 25 6 0 -2.976789 3.597030 -0.247048 26 6 0 5.120951 -0.528505 1.253782 27 6 0 4.037095 -0.265691 -0.881608 28 6 0 6.333030 -0.185133 0.687676 29 6 0 5.244475 0.078301 -1.459414 30 6 0 6.401150 0.120759 -0.675781 31 6 0 7.651180 0.474063 -1.265733 32 1 0 -1.516317 -1.984652 1.025787 33 1 0 -0.338655 1.115814 1.145267 34 1 0 -1.705263 0.377009 1.998952 35 1 0 -0.101527 -2.047631 -1.677071 36 1 0 -1.756192 -2.607054 -1.386147 37 1 0 -0.393819 -3.444333 -0.632733 38 1 0 -1.026856 1.259216 -1.300682 39 1 0 -2.679469 0.074676 -2.539640 40 1 0 -5.971751 -1.258846 0.891602 41 1 0 -5.066915 -0.258229 -3.176688 42 1 0 -3.653784 1.967923 2.354815 43 1 0 3.073762 -1.158459 3.221038 44 1 0 -3.098805 4.356372 -1.001086 45 1 0 5.085973 -0.768421 2.306858 46 1 0 3.137389 -0.300116 -1.477305 47 1 0 7.227803 -0.154480 1.292090 48 1 0 5.298380 0.314730 -2.512204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941206 3.369808 6.039981 2.975035 0.000000 6 N 2.557699 5.337498 8.666647 3.075661 4.858877 7 N 5.852256 4.488359 6.283966 2.841158 1.350206 8 N 7.008596 4.511492 5.880364 4.799391 2.183562 9 N 9.328481 12.824449 15.686462 9.475184 11.222711 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543373 2.883948 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954065 4.140883 6.358498 2.807247 4.993338 15 C 1.743266 4.157604 7.805711 2.977128 4.290742 16 C 5.210171 1.351978 3.580559 3.719853 3.282648 17 C 6.197012 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251758 9.921528 4.310581 5.664837 19 C 6.520932 2.334078 2.340035 4.850409 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583625 21 C 5.785889 3.399350 5.780869 4.212633 1.338862 22 C 1.710311 5.996468 10.105909 5.029158 5.791531 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626104 11.066799 5.110371 6.666154 25 C 6.972013 4.996957 6.157704 4.057076 2.083995 26 C 4.692371 8.702025 12.365268 6.453760 7.744194 27 C 4.963144 8.060664 11.000250 4.866841 6.836228 28 C 6.063410 9.975120 13.459813 7.382110 8.796672 29 C 6.277320 9.418911 12.211818 6.037396 8.005904 30 C 6.748412 10.301507 13.394100 7.206652 8.917430 31 C 8.171194 11.689855 14.646615 8.435520 10.172391 32 H 2.788438 2.392062 6.060897 3.296001 4.032906 33 H 3.236817 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910276 2.510473 5.181425 36 H 4.820699 3.960178 5.425542 3.092616 5.111942 37 H 3.909475 4.667604 7.042275 3.831247 5.900320 38 H 5.131432 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892256 40 H 6.938962 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408156 42 H 5.648161 2.990834 5.848364 4.863904 2.123796 43 H 2.442501 6.799925 11.062954 6.058417 6.586830 44 H 7.925238 5.990235 6.566738 4.655621 3.121582 45 H 4.421343 8.664772 12.603412 6.928493 7.922006 46 H 4.892427 7.452368 10.082130 3.978400 6.234620 47 H 6.760320 10.823902 14.448646 8.405928 9.670259 48 H 7.097918 9.901321 12.328216 6.219004 8.363699 6 7 8 9 10 6 N 0.000000 7 N 5.204013 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927297 13.014646 0.000000 10 C 3.206185 2.955332 4.401940 10.344257 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432468 1.543457 13 C 4.636149 3.281026 4.147212 11.760419 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877120 2.557947 17 C 5.434153 3.598441 4.517656 12.113658 2.540580 18 C 1.375804 6.064860 7.816861 6.845027 4.389816 19 C 6.826868 4.960199 4.705575 14.159957 3.846170 20 C 6.768944 4.565539 4.953552 13.457558 3.829731 21 C 6.083417 2.197314 1.321092 12.484092 3.520770 22 C 2.309352 6.452583 7.902826 7.752256 4.739253 23 C 7.345178 5.140465 5.021248 14.397408 4.310279 24 C 2.448508 6.838690 8.751102 5.378752 5.505911 25 C 6.509613 1.320303 1.352112 12.077652 4.057655 26 C 3.734554 7.966527 9.785635 4.820137 6.773419 27 C 2.820570 6.749479 8.844557 4.820504 5.594731 28 C 4.865312 8.865994 10.773620 3.501919 7.877850 29 C 4.202025 7.786043 9.923353 3.501742 6.886315 30 C 5.056064 8.788681 10.840634 2.586256 7.930891 31 C 6.448530 9.942128 12.019689 1.159566 9.250680 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018100 2.715259 4.196050 9.465020 2.150614 34 H 3.977926 3.295398 3.911182 11.034253 2.194112 35 H 2.727928 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452002 6.765714 10.959803 2.750794 37 H 3.219155 6.383884 7.831069 10.050996 3.485419 38 H 3.790178 2.022802 4.123732 9.716956 1.926986 39 H 5.191719 3.547275 4.890940 11.395011 2.708223 40 H 7.568753 5.763577 5.187661 15.010998 4.704393 41 H 7.498586 5.172758 5.592533 13.845943 4.699424 42 H 6.386917 3.221634 2.148621 13.041257 3.915789 43 H 3.348711 7.281870 8.626977 7.722457 5.747007 44 H 7.239657 2.096558 2.144267 12.325526 4.891234 45 H 4.094921 8.303957 9.957183 5.620078 7.044806 46 H 2.438957 6.066070 8.218932 5.636972 4.839108 47 H 5.828523 9.780595 11.619398 3.483780 8.844215 48 H 4.828578 7.985791 10.188233 3.483552 7.230025 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392206 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432149 5.994421 5.376885 22 C 3.901945 4.473696 6.137178 4.769697 2.429278 23 C 5.049920 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641914 8.275841 6.581954 4.716049 27 C 5.193733 5.855767 7.017973 5.293051 4.109125 28 C 7.334764 7.787334 9.377851 7.640421 5.960101 29 C 6.552107 7.126285 8.283915 6.557420 5.490833 30 C 7.512360 8.003377 9.385784 7.633685 6.287966 31 C 8.884062 9.332907 10.683621 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560951 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758295 6.230450 5.516815 43 H 4.933402 5.329779 7.130538 5.814571 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334658 6.773538 8.533605 6.910633 4.843367 46 H 4.539870 5.300323 6.186480 4.506398 3.702118 47 H 8.272128 8.666199 10.353238 8.623493 6.853538 48 H 7.012098 7.590900 8.540877 6.864688 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182196 6.836697 4.138300 4.804045 22 C 6.631742 7.218618 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715280 1.466499 9.231359 9.083573 25 C 4.525769 4.135533 7.347487 5.119591 4.766147 26 C 9.090099 9.062551 2.502867 10.451023 10.430053 27 C 8.091997 7.500433 2.474437 9.379338 8.864650 28 C 10.282384 10.051942 3.768524 11.633243 11.429356 29 C 9.407864 8.663138 3.750577 10.676652 10.014350 30 C 10.429540 9.877769 4.258803 11.740459 11.245546 31 C 11.772423 11.092411 5.685472 13.067292 12.448015 32 H 2.762490 3.830868 4.305378 3.980724 4.797096 33 H 4.117815 4.453453 3.631108 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557750 3.782410 4.045058 5.572971 4.940528 36 H 3.381212 2.936680 5.318398 4.156160 3.786681 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353320 4.695445 7.065954 4.017540 5.210525 43 H 7.544090 8.250251 2.210294 8.889736 9.512435 44 H 5.393299 4.648485 8.085407 5.858486 5.160679 45 H 9.206237 9.448570 2.733141 10.574156 10.794219 46 H 7.338509 6.552930 2.660273 8.577211 7.901466 47 H 11.206766 11.074431 4.640910 12.568373 12.452178 48 H 9.750507 8.750950 4.615154 10.960866 10.063896 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761439 8.801049 0.000000 24 C 7.896515 2.531826 9.738165 0.000000 25 C 2.087154 7.657213 5.202264 8.122717 0.000000 26 C 8.912028 3.017853 11.033329 1.399103 9.211184 27 C 8.141811 3.764943 9.692286 1.398723 8.032300 28 C 9.995409 4.397584 12.129768 2.417553 10.092135 29 C 9.312821 4.943828 10.918479 2.418304 9.024437 30 C 10.181307 5.202190 12.082176 2.792498 10.010695 31 C 11.436599 6.605409 13.347101 4.219186 11.124044 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780993 6.088313 4.662185 3.880042 34 H 2.642331 4.406370 5.187464 5.937634 4.126722 35 H 6.316112 4.846489 5.701581 4.826161 6.494174 36 H 5.972455 5.788613 4.296660 6.344202 6.424800 37 H 6.863818 4.692743 5.909573 5.329488 7.510079 38 H 3.744416 5.590442 5.040293 5.599663 3.221452 39 H 4.668034 7.182964 3.362981 7.318981 4.213236 40 H 4.590020 8.502949 2.156412 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740815 5.273939 42 H 1.077115 6.822406 4.895916 8.238595 3.143566 43 H 7.510376 1.076282 9.768409 2.937890 8.441058 44 H 3.128030 8.504421 5.727307 8.732723 1.077061 45 H 9.000386 2.719281 11.276680 2.156618 9.517759 46 H 7.565654 4.027283 8.792269 2.139469 7.354213 47 H 10.826290 5.055448 13.115512 3.397027 10.980732 48 H 9.686728 5.882198 11.069733 3.398080 9.186014 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367460 33 H 5.702881 5.016370 6.812726 6.247571 7.052044 34 H 6.926213 6.456420 8.163921 7.768423 8.540129 35 H 6.178342 4.575616 7.103834 5.757318 6.927431 36 H 7.654063 6.268868 8.694938 7.498389 8.630632 37 H 6.517183 5.458819 7.590544 6.699457 7.673548 38 H 6.893240 5.305145 7.759358 6.383522 7.540681 39 H 8.694850 6.926554 9.576441 7.997237 9.270045 40 H 11.122616 10.213110 12.353221 11.537720 12.547856 41 H 11.112817 9.388846 12.037333 10.458826 11.743708 42 H 9.189145 8.637886 10.351399 9.863977 10.662937 43 H 2.908250 4.307754 4.241240 5.305488 5.281393 44 H 9.823993 8.502871 10.603617 9.387347 10.406507 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370318 3.318743 0.000000 34 H 9.910127 2.561288 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713553 4.021779 2.544966 3.482256 3.454438 39 H 10.416557 4.278553 4.487975 4.651807 3.448767 40 H 13.901126 4.516158 6.118425 4.701613 6.455989 41 H 12.881690 5.766113 6.551620 6.204150 5.486883 42 H 11.964205 4.685928 3.630314 2.540547 6.708152 43 H 6.614303 5.154663 4.596273 5.166259 5.904621 44 H 11.432609 6.842592 4.767229 5.174700 7.102949 45 H 4.570280 6.834516 5.858859 6.894034 6.664700 46 H 4.584586 5.546179 4.578823 5.999511 3.685687 47 H 2.667728 8.937566 7.673753 8.976737 8.131360 48 H 2.667348 8.015276 6.767200 8.330992 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201677 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556936 5.337543 4.233911 43 H 6.830302 5.665764 6.565529 8.234421 9.341180 44 H 7.102126 8.264602 3.738329 4.569018 6.585345 45 H 7.989623 6.769773 7.381893 9.192467 11.158706 46 H 5.410859 4.803002 4.450129 5.924935 9.460830 47 H 9.690213 8.521572 8.767006 10.624910 13.251726 48 H 7.718278 7.075599 6.509106 7.981507 11.877622 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468901 0.000000 44 H 5.468203 4.156292 9.291946 0.000000 45 H 11.550355 9.158233 2.244293 10.207673 0.000000 46 H 8.378559 8.120909 4.776528 7.797421 4.282076 47 H 13.082080 11.137455 4.688802 11.499794 2.448287 48 H 10.402363 10.322895 6.323708 9.440925 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900777 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005089628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3606928160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2704 41. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000825 -0.000003179 -0.000002213 2 9 0.000000399 -0.000003335 -0.000000845 3 9 0.000000083 0.000000007 -0.000000538 4 8 -0.000000234 0.000001406 0.000000626 5 7 -0.000000592 -0.000001693 0.000002956 6 7 0.000000150 0.000000141 -0.000001677 7 7 -0.000000850 -0.000000307 0.000004124 8 7 -0.000001068 -0.000002142 0.000005096 9 7 -0.000000410 0.000004811 0.000000380 10 6 -0.000000033 -0.000000275 0.000000073 11 6 0.000000498 -0.000000622 -0.000001869 12 6 -0.000000206 -0.000001740 0.000001349 13 6 0.000000004 -0.000000241 -0.000000143 14 6 0.000000593 0.000001020 -0.000003084 15 6 0.000000189 -0.000001139 -0.000001504 16 6 0.000000284 -0.000001714 -0.000000593 17 6 -0.000000094 0.000001400 0.000000216 18 6 0.000000500 -0.000000687 -0.000000933 19 6 0.000000271 -0.000001709 -0.000000679 20 6 -0.000000102 0.000001511 0.000000005 21 6 -0.000000382 -0.000003007 0.000003584 22 6 0.000000401 -0.000002525 -0.000001560 23 6 0.000000111 -0.000000060 -0.000000374 24 6 0.000000209 0.000000506 -0.000001004 25 6 -0.000001053 -0.000000472 0.000005102 26 6 0.000000434 -0.000000162 -0.000000964 27 6 0.000000008 0.000002364 -0.000000760 28 6 0.000000078 0.000000958 -0.000000866 29 6 0.000000033 0.000003458 -0.000000171 30 6 -0.000000103 0.000002737 -0.000000245 31 6 -0.000000447 0.000003845 0.000000151 32 1 0.000000657 -0.000001803 -0.000002391 33 1 -0.000000263 -0.000001643 0.000001649 34 1 0.000000061 -0.000003146 0.000000754 35 1 0.000000412 0.000002195 -0.000002595 36 1 0.000000607 0.000001333 -0.000003185 37 1 0.000000911 0.000000719 -0.000004424 38 1 -0.000000494 0.000001416 0.000001887 39 1 -0.000000284 0.000002607 0.000000465 40 1 0.000000413 -0.000002921 -0.000001014 41 1 -0.000000241 0.000002767 0.000000234 42 1 -0.000000403 -0.000004187 0.000003068 43 1 0.000000571 -0.000003409 -0.000001753 44 1 -0.000001389 0.000000460 0.000006198 45 1 0.000000370 -0.000001599 -0.000001335 46 1 -0.000000134 0.000002847 -0.000000573 47 1 0.000000078 0.000000367 -0.000000724 48 1 -0.000000368 0.000004843 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 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 0.000000320 RMS 0.000000050 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.55D-12 DEPred=-1.70D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.70703525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 -3.13960 D102 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00736 D103 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D104 -3.13393 -0.00000 0.00000 -0.00001 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13460 D112 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.368288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564363 2.599733 2 9 0 -3.557549 -0.955341 1.729916 3 9 0 -6.923243 -0.957190 -1.512713 4 8 0 -0.782809 0.323127 -1.210234 5 7 0 -2.190568 1.985932 0.815631 6 7 0 1.565216 -1.041310 0.233653 7 7 0 -1.982739 2.729280 -0.292204 8 7 0 -3.806419 3.454588 0.811117 9 7 0 8.667126 0.760832 -1.745553 10 6 0 -1.503995 -0.181527 -0.113306 11 6 0 -0.863004 -1.542935 0.272728 12 6 0 -1.380982 0.814006 1.059742 13 6 0 -2.968605 -0.394059 -0.487074 14 6 0 -0.774507 -2.470649 -0.935677 15 6 0 0.493461 -1.360915 0.887007 16 6 0 -3.929609 -0.773172 0.442970 17 6 0 -3.407214 -0.213235 -1.795952 18 6 0 2.658378 -0.932546 1.061907 19 6 0 -5.260543 -0.969119 0.133814 20 6 0 -4.733950 -0.399349 -2.159470 21 6 0 -3.286378 2.421568 1.449642 22 6 0 2.399049 -1.179707 2.382764 23 6 0 -5.637135 -0.774500 -1.182906 24 6 0 3.955795 -0.572925 0.480527 25 6 0 -2.976803 3.597032 -0.247019 26 6 0 5.120943 -0.528443 1.253792 27 6 0 4.037115 -0.265761 -0.881628 28 6 0 6.333025 -0.185081 0.687686 29 6 0 5.244499 0.078221 -1.459434 30 6 0 6.401161 0.120739 -0.675786 31 6 0 7.651194 0.474033 -1.265738 32 1 0 -1.516313 -1.984654 1.025775 33 1 0 -0.338664 1.115815 1.145283 34 1 0 -1.705271 0.376999 1.998959 35 1 0 -0.101524 -2.047607 -1.677084 36 1 0 -1.756187 -2.607037 -1.386163 37 1 0 -0.393811 -3.444319 -0.632757 38 1 0 -1.026860 1.259236 -1.300665 39 1 0 -2.679471 0.074707 -2.539635 40 1 0 -5.971749 -1.258871 0.891590 41 1 0 -5.066915 -0.258200 -3.176687 42 1 0 -3.653806 1.967897 2.354824 43 1 0 3.073761 -1.158448 3.221033 44 1 0 -3.098818 4.356381 -1.001050 45 1 0 5.085954 -0.768300 2.306881 46 1 0 3.137419 -0.300232 -1.477337 47 1 0 7.227788 -0.154380 1.292113 48 1 0 5.298416 0.314595 -2.512236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724076 4.673600 0.000000 4 O 4.518627 4.240065 6.279780 0.000000 5 N 4.941193 3.369814 6.039981 2.975035 0.000000 6 N 2.557699 5.337501 8.666649 3.075666 4.858889 7 N 5.852241 4.488366 6.283970 2.841158 1.350206 8 N 7.008585 4.511497 5.880354 4.799388 2.183563 9 N 9.328481 12.824462 15.686472 9.475200 11.222746 10 C 3.786637 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119173 6.344872 2.384911 3.809209 12 C 3.543361 2.883950 6.361707 2.398242 1.445140 13 C 4.970088 2.361554 4.124101 2.411436 2.822542 14 C 3.954070 4.140878 6.358497 2.807247 4.993338 15 C 1.743265 4.157604 7.805712 2.977126 4.290744 16 C 5.210168 1.351978 3.580559 3.719853 3.282651 17 C 6.197009 3.606254 3.605018 2.741943 3.624490 18 C 2.533469 6.251761 9.921529 4.310582 5.664843 19 C 6.520929 2.334078 2.340035 4.850409 4.315316 20 C 7.351546 4.101265 2.349997 4.127291 4.583621 21 C 5.785879 3.399354 5.780860 4.212630 1.338862 22 C 1.710311 5.996467 10.105908 5.029152 5.791525 23 C 7.462312 3.583561 1.340232 4.976948 4.846954 24 C 3.971400 7.626110 11.066803 5.110377 6.666169 25 C 6.971999 4.996964 6.157704 4.057073 2.083995 26 C 4.692371 8.702021 12.365266 6.453750 7.744176 27 C 4.963146 8.060683 11.000264 4.866872 6.836289 28 C 6.063409 9.975120 13.459813 7.382106 8.796664 29 C 6.277321 9.418931 12.211833 6.037427 8.005966 30 C 6.748413 10.301518 13.394108 7.206665 8.917459 31 C 8.171194 11.689866 14.646624 8.435535 10.172423 32 H 2.788440 2.392059 6.060899 3.296001 4.032906 33 H 3.236801 3.872042 7.397228 2.524695 2.072516 34 H 3.184677 2.297487 6.429551 3.339575 2.055346 35 H 4.386826 4.974415 6.910273 2.510474 5.181425 36 H 4.820703 3.960171 5.425539 3.092616 5.111941 37 H 3.909486 4.667598 7.042273 3.831246 5.900320 38 H 5.131420 4.526937 6.302765 0.971616 2.522104 39 H 6.390507 4.478961 4.486533 2.329452 3.892251 40 H 6.938960 2.573574 2.603272 5.817687 4.983157 41 H 8.298896 5.180632 2.589083 4.749573 5.408152 42 H 5.648153 2.990835 5.848350 4.863901 2.123796 43 H 2.442500 6.799923 11.062953 6.058410 6.586823 44 H 7.925224 5.990243 6.566739 4.655619 3.121582 45 H 4.421342 8.664758 12.603404 6.928470 7.921956 46 H 4.892430 7.452398 10.082151 3.978456 6.234716 47 H 6.760319 10.823895 14.448641 8.405916 9.670232 48 H 7.097920 9.901349 12.328237 6.219049 8.363787 6 7 8 9 10 6 N 0.000000 7 N 5.204023 0.000000 8 N 7.028586 2.251488 0.000000 9 N 7.589605 10.927334 13.014692 0.000000 10 C 3.206191 2.955334 4.401937 10.344272 0.000000 11 C 2.479799 4.452502 5.824843 10.010203 1.553488 12 C 3.578365 2.420360 3.594055 10.432496 1.543457 13 C 4.636153 3.281029 4.147206 11.760433 1.526419 14 C 2.980713 5.377094 6.881294 10.012133 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505344 4.074059 4.245546 12.877132 2.557947 17 C 5.434157 3.598441 4.517643 12.113671 2.540580 18 C 1.375804 6.064863 7.816869 6.845028 4.389819 19 C 6.826871 4.960206 4.705571 14.159968 3.846170 20 C 6.768947 4.565541 4.953538 13.457569 3.829731 21 C 6.083430 2.197314 1.321092 12.484133 3.520767 22 C 2.309352 6.452573 7.902822 7.752256 4.739249 23 C 7.345181 5.140470 5.021238 14.397419 4.310279 24 C 2.448510 6.838702 8.751120 5.378752 5.505918 25 C 6.509623 1.320303 1.352112 12.077695 4.057654 26 C 3.734557 7.966503 9.785617 4.820136 6.773412 27 C 2.820570 6.749543 8.844626 4.820504 5.594758 28 C 4.865314 8.865981 10.773614 3.501918 7.877848 29 C 4.202026 7.786110 9.923425 3.501742 6.886342 30 C 5.056066 8.788709 10.840670 2.586255 7.930904 31 C 6.448532 9.942161 12.019730 1.159567 9.250694 32 H 3.318610 4.916889 5.905592 10.905062 2.132821 33 H 3.018115 2.715257 4.196051 9.465051 2.150614 34 H 3.977938 3.295398 3.911182 11.034279 2.194112 35 H 2.727925 5.317472 7.084599 9.207673 2.809729 36 H 4.013355 5.452004 6.765706 10.959797 2.750793 37 H 3.219147 6.383885 7.831065 10.050980 3.485419 38 H 3.790184 2.022802 4.123729 9.716979 1.926986 39 H 5.191723 3.547272 4.890925 11.395025 2.708223 40 H 7.568755 5.763585 5.187661 15.011008 4.704393 41 H 7.498589 5.172757 5.592515 13.845954 4.699424 42 H 6.386930 3.221634 2.148621 13.041298 3.915785 43 H 3.348711 7.281858 8.626973 7.722458 5.747003 44 H 7.239667 2.096558 2.144267 12.325571 4.891233 45 H 4.094925 8.303899 9.957128 5.620077 7.044788 46 H 2.438956 6.066177 8.219038 5.636972 4.839152 47 H 5.828525 9.780560 11.619368 3.483780 8.844206 48 H 4.828578 7.985891 10.188338 3.483552 7.230062 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876396 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838849 4.483989 17 C 3.538438 3.649086 1.392205 3.573113 4.871416 18 C 3.659988 4.400782 5.861080 4.259202 2.213811 19 C 4.436994 4.368967 2.443190 4.850043 5.816301 20 C 4.712494 4.803952 2.431744 4.633048 6.126291 21 C 4.793241 2.523255 3.432143 5.994417 5.376887 22 C 3.901945 4.473691 6.137176 4.769700 2.429279 23 C 5.049920 5.066326 2.783876 5.155889 6.497124 24 C 4.919850 5.544389 6.993966 5.289872 3.574061 25 C 5.581895 3.464030 3.998313 6.491619 6.157108 26 C 6.148114 6.641902 8.275836 6.581966 4.716051 27 C 5.193735 5.855817 7.017995 5.293030 4.109126 28 C 7.334766 7.787330 9.377850 7.640429 5.960103 29 C 6.552108 7.126333 8.283937 6.557400 5.490834 30 C 7.512362 8.003401 9.385795 7.633679 6.287968 31 C 8.884064 9.332933 10.683634 8.931547 7.696394 32 H 1.090417 2.802136 2.632082 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015162 35 H 2.153209 4.161256 3.517172 1.086993 2.720315 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217853 2.427993 2.676880 3.756186 3.736638 39 H 3.718293 3.897198 2.125170 3.560956 4.885732 40 H 5.153927 5.039865 3.415770 5.640801 6.466016 41 H 5.587654 5.716910 3.413998 5.323704 6.974766 42 H 4.944658 2.859096 3.758287 6.230445 5.516819 43 H 4.933401 5.329773 7.130535 5.814575 3.485200 44 H 6.436094 4.443675 4.779938 7.212145 7.011184 45 H 6.334662 6.773501 8.533591 6.910657 4.843370 46 H 4.539870 5.300400 6.186514 4.506359 3.702119 47 H 8.272130 8.666180 10.353231 8.623507 6.853540 48 H 7.012099 7.590967 8.540908 6.864657 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743603 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081342 2.420969 0.000000 21 C 3.410792 4.182184 6.836707 4.138296 4.804032 22 C 6.631741 7.218617 1.368577 7.985705 8.492380 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888036 7.715285 1.466499 9.231363 9.083577 25 C 4.525772 4.135527 7.347492 5.119594 4.766141 26 C 9.090095 9.062547 2.502867 10.451019 10.430050 27 C 8.092016 7.500452 2.474439 9.379354 8.864667 28 C 10.282383 10.051941 3.768524 11.633242 11.429355 29 C 9.407884 8.663159 3.750578 10.676669 10.014368 30 C 10.429550 9.877780 4.258804 11.740468 11.245555 31 C 11.772434 11.092423 5.685473 13.067302 12.448025 32 H 2.762489 3.830871 4.305379 3.980724 4.797100 33 H 4.117815 4.453452 3.631116 5.440121 5.704003 34 H 2.948165 4.200754 4.651281 4.234473 5.202706 35 H 4.557746 3.782411 4.045058 5.572967 4.940528 36 H 3.381206 2.936682 5.318397 4.156154 3.786682 37 H 4.560052 4.568755 4.300784 5.513558 5.517200 38 H 3.949291 2.842458 4.895573 4.994734 4.151020 39 H 3.343304 1.079622 6.517538 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353313 4.695432 7.065966 4.017531 5.210510 43 H 7.544088 8.250248 2.210294 8.889735 9.512433 44 H 5.393304 4.648480 8.085410 5.858492 5.160674 45 H 9.206225 9.448558 2.733142 10.574146 10.794209 46 H 7.338538 6.552962 2.660274 8.577236 7.901492 47 H 11.206760 11.074424 4.640910 12.568368 12.452173 48 H 9.750535 8.750980 4.615155 10.960890 10.063922 21 22 23 24 25 21 C 0.000000 22 C 6.794409 0.000000 23 C 4.761430 8.801048 0.000000 24 C 7.896534 2.531827 9.738169 0.000000 25 C 2.087154 7.657205 5.202263 8.122732 0.000000 26 C 8.912013 3.017851 11.033326 1.399103 9.211161 27 C 8.141874 3.764945 9.692301 1.398724 8.032369 28 C 9.995405 4.397583 12.129768 2.417553 10.092124 29 C 9.312887 4.943830 10.918496 2.418305 9.024510 30 C 10.181340 5.202190 12.082185 2.792498 10.010727 31 C 11.436637 6.605410 13.347111 4.219186 11.124083 32 H 4.767346 4.221306 4.829484 5.677521 5.908321 33 H 3.238309 3.780986 6.088312 4.662201 3.880041 34 H 2.642332 4.406369 5.187463 5.937648 4.126722 35 H 6.316109 4.846491 5.701579 4.826159 6.494172 36 H 5.972449 5.788615 4.296657 6.344200 6.424798 37 H 6.863815 4.692750 5.909572 5.329482 7.510077 38 H 3.744413 5.590433 5.040296 5.599670 3.221450 39 H 4.668021 7.182961 3.362981 7.318986 4.213226 40 H 4.590019 8.502948 2.156412 9.959700 5.817726 41 H 5.635103 9.353999 2.137026 9.740819 5.273930 42 H 1.077115 6.822407 4.895903 8.238615 3.143566 43 H 7.510373 1.076282 9.768408 2.937890 8.441048 44 H 3.128030 8.504412 5.727308 8.732737 1.077061 45 H 9.000337 2.719278 11.276670 2.156618 9.517699 46 H 7.565750 4.027287 8.792293 2.139469 7.354323 47 H 10.826265 5.055446 13.115506 3.397027 10.980696 48 H 9.686821 5.882201 11.069757 3.398080 9.186122 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397776 0.000000 31 C 3.708795 3.708962 2.447011 2.446705 1.426689 32 H 6.798949 6.118280 8.060080 7.492683 8.367460 33 H 5.702865 5.016430 6.812721 6.247629 7.052072 34 H 6.926204 6.456464 8.163920 7.768466 8.540151 35 H 6.178354 4.575594 7.103842 5.757298 6.927426 36 H 7.654073 6.268850 8.694946 7.498372 8.630627 37 H 6.517201 5.458780 7.590556 6.699420 7.673535 38 H 6.893223 5.305191 7.759349 6.383568 7.540699 39 H 8.694846 6.926575 9.576439 7.997259 9.270056 40 H 11.122614 10.213125 12.353221 11.537736 12.547864 41 H 11.112814 9.388862 12.037333 10.458843 11.743716 42 H 9.189135 8.637946 10.351399 9.864039 10.662971 43 H 2.908247 4.307757 4.241238 5.305491 5.281393 44 H 9.823966 8.502941 10.603603 9.387423 10.406540 45 H 1.080626 3.393995 2.125352 3.863530 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386991 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370349 3.318742 0.000000 34 H 9.910151 2.561288 1.772633 0.000000 35 H 8.162874 3.051399 4.246084 4.686577 0.000000 36 H 9.899813 2.502468 4.719875 4.512883 1.770736 37 H 8.970856 2.478176 4.894823 4.821651 1.768291 38 H 8.713574 4.021779 2.544964 3.482256 3.454438 39 H 10.416569 4.278557 4.487974 4.651805 3.448771 40 H 13.901136 4.516157 6.118426 4.701613 6.455984 41 H 12.881700 5.766117 6.551618 6.204147 5.486884 42 H 11.964243 4.685926 3.630316 2.540548 6.708148 43 H 6.614303 5.154663 4.596265 5.166256 5.904624 44 H 11.432648 6.842592 4.767228 5.174700 7.102947 45 H 4.570279 6.834521 5.858813 6.894002 6.664723 46 H 4.584585 5.546176 4.578917 5.999577 3.685644 47 H 2.667728 8.937569 7.673731 8.976722 8.131375 48 H 2.667347 8.015273 6.767279 8.331051 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061813 4.609118 2.381025 0.000000 40 H 4.977617 6.181683 5.966471 4.938707 0.000000 41 H 4.436658 6.201680 4.705754 2.493301 4.286134 42 H 6.206928 6.988939 4.556934 5.337530 4.233904 43 H 6.830305 5.665771 6.565518 8.234418 9.341179 44 H 7.102123 8.264600 3.738327 4.569007 6.585353 45 H 7.989645 6.769814 7.381855 9.192454 11.158697 46 H 5.410826 4.802935 4.450210 5.924970 9.460853 47 H 9.690227 8.521596 8.766984 10.624903 13.251720 48 H 7.718250 7.075544 6.509175 7.981540 11.877644 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392876 7.468902 0.000000 44 H 5.468195 4.156292 9.291935 0.000000 45 H 11.550346 9.158192 2.244284 10.207609 0.000000 46 H 8.378583 8.120997 4.776533 7.797535 4.282077 47 H 13.082075 11.137436 4.688799 11.499755 2.448286 48 H 10.402388 10.322981 6.323711 9.441041 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900784 0.0620316 0.0603202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4000033739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3601872250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2796 2466. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1528 400. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000414 -0.000003178 -0.000001817 2 9 0.000000405 -0.000003347 -0.000000764 3 9 0.000000113 0.000000014 -0.000000536 4 8 -0.000000224 0.000001399 0.000000613 5 7 -0.000000545 -0.000001743 0.000002908 6 7 0.000000454 0.000000207 -0.000001156 7 7 -0.000000909 -0.000000102 0.000003786 8 7 -0.000000772 -0.000002115 0.000005051 9 7 -0.000000399 0.000004829 0.000000372 10 6 0.000000039 -0.000000312 0.000000041 11 6 0.000000431 -0.000000660 -0.000001864 12 6 -0.000000063 -0.000001889 0.000001384 13 6 0.000000101 -0.000000176 -0.000000122 14 6 0.000000600 0.000001031 -0.000003069 15 6 0.000000772 -0.000001069 -0.000001887 16 6 0.000000242 -0.000001714 -0.000000543 17 6 -0.000000164 0.000001400 0.000000090 18 6 0.000000199 -0.000000551 -0.000001772 19 6 0.000000158 -0.000001702 -0.000000754 20 6 -0.000000091 0.000001495 0.000000031 21 6 -0.000000748 -0.000002874 0.000003762 22 6 0.000000623 -0.000002573 -0.000001791 23 6 0.000000136 -0.000000054 -0.000000366 24 6 0.000000116 0.000000505 -0.000001001 25 6 -0.000001108 -0.000000603 0.000005199 26 6 0.000000016 -0.000000250 -0.000001098 27 6 -0.000000110 0.000002290 -0.000000339 28 6 0.000000079 0.000000848 -0.000000514 29 6 -0.000000396 0.000003446 -0.000000287 30 6 -0.000000117 0.000002749 -0.000000275 31 6 -0.000000080 0.000003935 -0.000000010 32 1 0.000000598 -0.000001820 -0.000002344 33 1 -0.000000235 -0.000001622 0.000001646 34 1 0.000000017 -0.000003181 0.000000822 35 1 0.000000406 0.000002202 -0.000002578 36 1 0.000000592 0.000001326 -0.000003190 37 1 0.000000913 0.000000722 -0.000004425 38 1 -0.000000519 0.000001439 0.000001897 39 1 -0.000000266 0.000002599 0.000000468 40 1 0.000000433 -0.000002910 -0.000001002 41 1 -0.000000232 0.000002756 0.000000252 42 1 -0.000000410 -0.000004235 0.000003085 43 1 0.000000637 -0.000003437 -0.000001618 44 1 -0.000001369 0.000000416 0.000006225 45 1 0.000000414 -0.000001634 -0.000001350 46 1 -0.000000018 0.000002893 -0.000000514 47 1 0.000000192 0.000000340 -0.000000706 48 1 -0.000000325 0.000004908 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000362 RMS 0.000000065 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.64D-12 DEPred=-1.37D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.56225471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07565 0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 -0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13794 D5 -2.88958 -0.00000 0.00000 -0.00001 -0.00001 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 0.00000 0.00000 -0.00001 -0.00001 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00001 0.00001 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D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D106 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13460 0.00000 0.00000 -0.00001 -0.00001 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000417 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.673836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564382 2.599744 2 9 0 -3.557550 -0.955303 1.729928 3 9 0 -6.923246 -0.957190 -1.512700 4 8 0 -0.782805 0.323096 -1.210248 5 7 0 -2.190549 1.985936 0.815598 6 7 0 1.565209 -1.041312 0.233665 7 7 0 -1.982726 2.729263 -0.292251 8 7 0 -3.806380 3.454614 0.811085 9 7 0 8.667098 0.760897 -1.745547 10 6 0 -1.503991 -0.181539 -0.113311 11 6 0 -0.863008 -1.542946 0.272741 12 6 0 -1.380969 0.814009 1.059723 13 6 0 -2.968603 -0.394068 -0.487074 14 6 0 -0.774515 -2.470677 -0.935651 15 6 0 0.493457 -1.360924 0.887019 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407211 -0.213267 -1.795955 18 6 0 2.658374 -0.932556 1.061916 19 6 0 -5.260545 -0.969098 0.133827 20 6 0 -4.733948 -0.399380 -2.159469 21 6 0 -3.286345 2.421596 1.449618 22 6 0 2.399050 -1.179729 2.382772 23 6 0 -5.637136 -0.774503 -1.182897 24 6 0 3.955786 -0.572924 0.480535 25 6 0 -2.976777 3.597030 -0.247066 26 6 0 5.120955 -0.528543 1.253776 27 6 0 4.037081 -0.265647 -0.881595 28 6 0 6.333032 -0.185164 0.687670 29 6 0 5.244459 0.078352 -1.459402 30 6 0 6.401142 0.120773 -0.675779 31 6 0 7.651170 0.474084 -1.265731 32 1 0 -1.516321 -1.984650 1.025794 33 1 0 -0.338649 1.115813 1.145257 34 1 0 -1.705258 0.377016 1.998948 35 1 0 -0.101531 -2.047647 -1.677063 36 1 0 -1.756196 -2.607067 -1.386135 37 1 0 -0.393823 -3.444344 -0.632717 38 1 0 -1.026855 1.259203 -1.300693 39 1 0 -2.679466 0.074654 -2.539644 40 1 0 -5.971752 -1.258829 0.891609 41 1 0 -5.066913 -0.258249 -3.176689 42 1 0 -3.653767 1.967942 2.354811 43 1 0 3.073763 -1.158470 3.221040 44 1 0 -3.098793 4.356369 -1.001107 45 1 0 5.085985 -0.768496 2.306843 46 1 0 3.137368 -0.300044 -1.477284 47 1 0 7.227811 -0.154541 1.292075 48 1 0 5.298356 0.314816 -2.512184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518641 4.240065 6.279779 0.000000 5 N 4.941214 3.369803 6.039981 2.975035 0.000000 6 N 2.557699 5.337496 8.666645 3.075657 4.858868 7 N 5.852265 4.488352 6.283961 2.841157 1.350206 8 N 7.008603 4.511491 5.880378 4.799396 2.183562 9 N 9.328481 12.824440 15.686454 9.475171 11.222686 10 C 3.786649 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543381 2.883946 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822541 14 C 3.954061 4.140887 6.358499 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977129 4.290741 16 C 5.210174 1.351978 3.580559 3.719853 3.282645 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251757 9.921526 4.310581 5.664832 19 C 6.520933 2.334078 2.340035 4.850408 4.315311 20 C 7.351549 4.101264 2.349997 4.127290 4.583627 21 C 5.785895 3.399349 5.780880 4.212637 1.338861 22 C 1.710311 5.996470 10.105910 5.029163 5.791536 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066796 5.110367 6.666143 25 C 6.972021 4.996953 6.157708 4.057078 2.083995 26 C 4.692372 8.702028 12.365269 6.453765 7.744204 27 C 4.963142 8.060651 11.000240 4.866819 6.836188 28 C 6.063410 9.975121 13.459812 7.382111 8.796674 29 C 6.277319 9.418898 12.211807 6.037375 8.005864 30 C 6.748412 10.301500 13.394094 7.206642 8.917410 31 C 8.171193 11.689847 14.646608 8.435509 10.172368 32 H 2.788437 2.392065 6.060896 3.296001 4.032905 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184694 2.297483 6.429554 3.339576 2.055346 35 H 4.386819 4.974421 6.910275 2.510473 5.181423 36 H 4.820695 3.960183 5.425543 3.092617 5.111944 37 H 3.909468 4.667610 7.042277 3.831247 5.900320 38 H 5.131440 4.526933 6.302759 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892261 40 H 6.938964 2.573573 2.603272 5.817686 4.983149 41 H 8.298898 5.180632 2.589083 4.749572 5.408160 42 H 5.648165 2.990836 5.848378 4.863907 2.123796 43 H 2.442501 6.799927 11.062955 6.058422 6.586837 44 H 7.925247 5.990231 6.566740 4.655624 3.121582 45 H 4.421344 8.664781 12.603417 6.928507 7.922036 46 H 4.892424 7.452349 10.082115 3.978363 6.234558 47 H 6.760321 10.823906 14.448648 8.405935 9.670273 48 H 7.097917 9.901303 12.328200 6.218974 8.363641 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589602 10.927272 13.014612 0.000000 10 C 3.206180 2.955331 4.401944 10.344246 0.000000 11 C 2.479799 4.452500 5.824848 10.010199 1.553488 12 C 3.578345 2.420361 3.594056 10.432449 1.543457 13 C 4.636145 3.281022 4.147221 11.760409 1.526419 14 C 2.980721 5.377092 6.881305 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526144 16 C 5.505339 4.074046 4.245553 12.877111 2.557947 17 C 5.434149 3.598440 4.517671 12.113648 2.540579 18 C 1.375804 6.064858 7.816855 6.845027 4.389814 19 C 6.826866 4.960194 4.705583 14.159949 3.846170 20 C 6.768941 4.565538 4.953569 13.457548 3.829731 21 C 6.083408 2.197314 1.321092 12.484062 3.520774 22 C 2.309352 6.452591 7.902828 7.752256 4.739255 23 C 7.345176 5.140461 5.021261 14.397400 4.310279 24 C 2.448508 6.838681 8.751088 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077621 4.057657 26 C 3.734553 7.966541 9.785643 4.820137 6.773422 27 C 2.820569 6.749436 8.844511 4.820504 5.594713 28 C 4.865310 8.866000 10.773620 3.501919 7.877850 29 C 4.202024 7.785999 9.923303 3.501742 6.886297 30 C 5.056063 8.788661 10.840607 2.586256 7.930882 31 C 6.448529 9.942105 12.019658 1.159566 9.250669 32 H 3.318612 4.916885 5.905596 10.905062 2.132820 33 H 3.018089 2.715261 4.196048 9.464998 2.150613 34 H 3.977918 3.295398 3.911181 11.034236 2.194112 35 H 2.727933 5.317469 7.084607 9.207685 2.809728 36 H 4.013362 5.452002 6.765723 10.959808 2.750795 37 H 3.219159 6.383882 7.831074 10.051006 3.485419 38 H 3.790174 2.022801 4.123736 9.716939 1.926986 39 H 5.191714 3.547278 4.890957 11.395000 2.708223 40 H 7.568751 5.763570 5.187665 15.010990 4.704393 41 H 7.498583 5.172758 5.592552 13.845933 4.699424 42 H 6.386908 3.221634 2.148621 13.041227 3.915793 43 H 3.348711 7.281879 8.626980 7.722457 5.747010 44 H 7.239650 2.096558 2.144267 12.325494 4.891236 45 H 4.094918 8.303992 9.957213 5.620078 7.044817 46 H 2.438957 6.066001 8.218864 5.636973 4.839079 47 H 5.828521 9.780614 11.619411 3.483780 8.844219 48 H 4.828578 7.985726 10.188163 3.483552 7.230000 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483989 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400771 5.861076 4.259204 2.213810 19 C 4.436996 4.368966 2.443190 4.850050 5.816301 20 C 4.712491 4.803955 2.431744 4.633046 6.126289 21 C 4.793245 2.523255 3.432157 5.994425 5.376884 22 C 3.901945 4.473700 6.137180 4.769695 2.429278 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919847 5.544366 6.993956 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491623 6.157108 26 C 6.148110 6.641920 8.275843 6.581948 4.716048 27 C 5.193732 5.855735 7.017959 5.293065 4.109124 28 C 7.334762 7.787335 9.377851 7.640417 5.960100 29 C 6.552105 7.126253 8.283900 6.557433 5.490832 30 C 7.512358 8.003361 9.385776 7.633689 6.287965 31 C 8.884060 9.332889 10.683612 8.931559 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015156 35 H 2.153209 4.161254 3.517172 1.086993 2.720315 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736642 39 H 3.718288 3.897203 2.125170 3.560947 4.885729 40 H 5.153930 5.039862 3.415770 5.640809 6.466017 41 H 5.587650 5.716914 3.413998 5.323699 6.974763 42 H 4.944663 2.859096 3.758305 6.230455 5.516814 43 H 4.933402 5.329784 7.130540 5.814569 3.485201 44 H 6.436097 4.443676 4.779940 7.212149 7.011185 45 H 6.334655 6.773560 8.533613 6.910619 4.843365 46 H 4.539869 5.300272 6.186456 4.506423 3.702116 47 H 8.272126 8.666209 10.353242 8.623484 6.853537 48 H 7.012097 7.590857 8.540855 6.864707 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410799 4.182208 6.836690 4.138307 4.804058 22 C 6.631744 7.218620 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715276 1.466499 9.231355 9.083569 25 C 4.525767 4.135541 7.347484 5.119590 4.766154 26 C 9.090101 9.062553 2.502867 10.451024 10.430054 27 C 8.091984 7.500418 2.474437 9.379327 8.864637 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407851 8.663123 3.750576 10.676640 10.014337 30 C 10.429533 9.877761 4.258802 11.740452 11.245538 31 C 11.772414 11.092402 5.685472 13.067284 12.448006 32 H 2.762491 3.830866 4.305378 3.980725 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704005 34 H 2.948164 4.200758 4.651267 4.234473 5.202709 35 H 4.557751 3.782407 4.045060 5.572972 4.940525 36 H 3.381215 2.936679 5.318399 4.156163 3.786679 37 H 4.560061 4.568751 4.300786 5.513566 5.517197 38 H 3.949286 2.842455 4.895573 4.994728 4.151016 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353328 4.695458 7.065946 4.017551 5.210540 43 H 7.544092 8.250253 2.210294 8.889738 9.512437 44 H 5.393297 4.648492 8.085404 5.858485 5.160686 45 H 9.206245 9.448577 2.733140 10.574163 10.794224 46 H 7.338489 6.552908 2.660272 8.577194 7.901447 47 H 11.206770 11.074434 4.640909 12.568376 12.452180 48 H 9.750488 8.750929 4.615154 10.960849 10.063877 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761449 8.801050 0.000000 24 C 7.896502 2.531826 9.738162 0.000000 25 C 2.087154 7.657218 5.202267 8.122706 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211196 27 C 8.141769 3.764941 9.692274 1.398723 8.032254 28 C 9.995408 4.397585 12.129768 2.417553 10.092139 29 C 9.312777 4.943827 10.918467 2.418304 9.024388 30 C 10.181282 5.202190 12.082169 2.792497 10.010671 31 C 11.436571 6.605410 13.347093 4.219186 11.124016 32 H 4.767350 4.221304 4.829481 5.677520 5.908322 33 H 3.238305 3.780999 6.088313 4.662173 3.880042 34 H 2.642330 4.406372 5.187465 5.937624 4.126722 35 H 6.316115 4.846488 5.701580 4.826164 6.494175 36 H 5.972463 5.788611 4.296661 6.344205 6.424805 37 H 6.863822 4.692738 5.909575 5.329492 7.510081 38 H 3.744418 5.590449 5.040291 5.599658 3.221454 39 H 4.668046 7.182965 3.362981 7.318977 4.213246 40 H 4.590024 8.502949 2.156413 9.959692 5.817717 41 H 5.635132 9.354001 2.137026 9.740812 5.273949 42 H 1.077115 6.822405 4.895930 8.238581 3.143566 43 H 7.510379 1.076282 9.768411 2.937890 8.441065 44 H 3.128030 8.504428 5.727309 8.732713 1.077061 45 H 9.000413 2.719283 11.276686 2.156618 9.517794 46 H 7.565592 4.027281 8.792252 2.139469 7.354142 47 H 10.826301 5.055449 13.115514 3.397027 10.980750 48 H 9.686666 5.882197 11.069716 3.398080 9.185942 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702890 5.016331 6.812728 6.247533 7.052025 34 H 6.926218 6.456392 8.163921 7.768394 8.540114 35 H 6.178337 4.575631 7.103831 5.757331 6.927436 36 H 7.654057 6.268880 8.694935 7.498401 8.630636 37 H 6.517171 5.458842 7.590537 6.699479 7.673556 38 H 6.893250 5.305116 7.759363 6.383492 7.540668 39 H 8.694852 6.926539 9.576439 7.997220 9.270036 40 H 11.122618 10.213100 12.353221 11.537708 12.547849 41 H 11.112818 9.388834 12.037332 10.458813 11.743700 42 H 9.189149 8.637847 10.351396 9.863935 10.662913 43 H 2.908252 4.307752 4.241241 5.305487 5.281393 44 H 9.824007 8.502824 10.603623 9.387296 10.406483 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370298 3.318743 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162885 3.051399 4.246080 4.686575 0.000000 36 H 9.899824 2.502468 4.719875 4.512885 1.770736 37 H 8.970880 2.478178 4.894820 4.821650 1.768291 38 H 8.713538 4.021779 2.544967 3.482257 3.454437 39 H 10.416547 4.278551 4.487977 4.651808 3.448762 40 H 13.901119 4.516159 6.118424 4.701613 6.455990 41 H 12.881681 5.766111 6.551621 6.204152 5.486879 42 H 11.964177 4.685932 3.630311 2.540546 6.708156 43 H 6.614303 5.154662 4.596281 5.166263 5.904620 44 H 11.432579 6.842592 4.767229 5.174700 7.102951 45 H 4.570281 6.834512 5.858887 6.894054 6.664687 46 H 4.584586 5.546181 4.578763 5.999469 3.685716 47 H 2.667728 8.937564 7.673765 8.976745 8.131352 48 H 2.667348 8.015277 6.767149 8.330954 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609108 2.381026 0.000000 40 H 4.977628 6.181694 5.966464 4.938707 0.000000 41 H 4.436652 6.201674 4.705751 2.493301 4.286134 42 H 6.206945 6.988949 4.556939 5.337556 4.233919 43 H 6.830300 5.665758 6.565537 8.234423 9.341181 44 H 7.102130 8.264604 3.738331 4.569028 6.585341 45 H 7.989610 6.769747 7.381916 9.192474 11.158713 46 H 5.410881 4.803044 4.450077 5.924911 9.460814 47 H 9.690205 8.521557 8.767019 10.624912 13.251728 48 H 7.718296 7.075633 6.509061 7.981484 11.877606 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392879 7.468900 0.000000 44 H 5.468212 4.156292 9.291955 0.000000 45 H 11.550360 9.158257 2.244298 10.207711 0.000000 46 H 8.378541 8.120852 4.776525 7.797348 4.282076 47 H 13.082082 11.137464 4.688805 11.499816 2.448288 48 H 10.402345 10.322838 6.323706 9.440849 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008145533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609984121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000824 -0.000003482 -0.000002107 2 9 0.000000407 -0.000003321 -0.000000869 3 9 0.000000152 0.000000012 -0.000000502 4 8 -0.000000207 0.000001312 0.000000657 5 7 -0.000000460 -0.000001746 0.000003119 6 7 0.000000256 0.000000020 -0.000001459 7 7 -0.000000792 -0.000000257 0.000003927 8 7 -0.000001194 -0.000002450 0.000005011 9 7 -0.000000398 0.000004815 0.000000367 10 6 0.000000024 -0.000000254 -0.000000038 11 6 0.000000408 -0.000000588 -0.000001853 12 6 -0.000000284 -0.000001811 0.000001268 13 6 0.000000012 -0.000000238 -0.000000125 14 6 0.000000616 0.000001021 -0.000003134 15 6 0.000000243 -0.000000889 -0.000001666 16 6 0.000000140 -0.000001775 -0.000000516 17 6 -0.000000120 0.000001408 0.000000150 18 6 0.000000340 -0.000000813 -0.000001192 19 6 0.000000399 -0.000001696 -0.000000624 20 6 -0.000000141 0.000001506 0.000000031 21 6 -0.000000541 -0.000002695 0.000003581 22 6 0.000000506 -0.000002261 -0.000001559 23 6 0.000000019 -0.000000057 -0.000000465 24 6 0.000000245 0.000000470 -0.000000923 25 6 -0.000001004 -0.000000358 0.000005338 26 6 0.000000335 -0.000000171 -0.000000983 27 6 0.000000023 0.000002360 -0.000000746 28 6 0.000000105 0.000000930 -0.000000721 29 6 -0.000000092 0.000003454 -0.000000219 30 6 -0.000000151 0.000002740 -0.000000311 31 6 -0.000000375 0.000003865 0.000000138 32 1 0.000000652 -0.000001814 -0.000002401 33 1 -0.000000244 -0.000001625 0.000001645 34 1 0.000000063 -0.000003140 0.000000764 35 1 0.000000416 0.000002190 -0.000002577 36 1 0.000000602 0.000001343 -0.000003174 37 1 0.000000903 0.000000725 -0.000004408 38 1 -0.000000512 0.000001434 0.000001923 39 1 -0.000000278 0.000002605 0.000000471 40 1 0.000000394 -0.000002920 -0.000001031 41 1 -0.000000232 0.000002768 0.000000224 42 1 -0.000000326 -0.000004150 0.000003063 43 1 0.000000553 -0.000003378 -0.000001718 44 1 -0.000001374 0.000000427 0.000006197 45 1 0.000000407 -0.000001595 -0.000001358 46 1 -0.000000082 0.000002859 -0.000000558 47 1 0.000000108 0.000000367 -0.000000725 48 1 -0.000000344 0.000004853 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 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 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.18D-11 DEPred=-3.67D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.56101894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Quartic linear search produced a step of -0.67255. Iteration 1 RMS(Cart)= 0.00004214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.135609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564387 2.599731 2 9 0 -3.557545 -0.955323 1.729924 3 9 0 -6.923250 -0.957187 -1.512694 4 8 0 -0.782811 0.323113 -1.210247 5 7 0 -2.190554 1.985934 0.815615 6 7 0 1.565212 -1.041309 0.233655 7 7 0 -1.982730 2.729273 -0.292227 8 7 0 -3.806397 3.454599 0.811104 9 7 0 8.667115 0.760869 -1.745540 10 6 0 -1.503994 -0.181533 -0.113312 11 6 0 -0.863006 -1.542941 0.272727 12 6 0 -1.380971 0.814006 1.059730 13 6 0 -2.968606 -0.394062 -0.487073 14 6 0 -0.774512 -2.470660 -0.935674 15 6 0 0.493458 -1.360922 0.887006 16 6 0 -3.929609 -0.773163 0.442978 17 6 0 -3.407218 -0.213248 -1.795951 18 6 0 2.658375 -0.932555 1.061908 19 6 0 -5.260544 -0.969107 0.133828 20 6 0 -4.733956 -0.399361 -2.159463 21 6 0 -3.286358 2.421581 1.449631 22 6 0 2.399048 -1.179730 2.382762 23 6 0 -5.637140 -0.774498 -1.182893 24 6 0 3.955790 -0.572925 0.480530 25 6 0 -2.976788 3.597032 -0.247040 26 6 0 5.120943 -0.528470 1.253791 27 6 0 4.037105 -0.265727 -0.881617 28 6 0 6.333024 -0.185098 0.687688 29 6 0 5.244487 0.078265 -1.459420 30 6 0 6.401153 0.120758 -0.675777 31 6 0 7.651185 0.474061 -1.265726 32 1 0 -1.516317 -1.984655 1.025776 33 1 0 -0.338652 1.115812 1.145264 34 1 0 -1.705258 0.377006 1.998951 35 1 0 -0.101526 -2.047623 -1.677081 36 1 0 -1.756192 -2.607046 -1.386161 37 1 0 -0.393820 -3.444330 -0.632749 38 1 0 -1.026860 1.259221 -1.300682 39 1 0 -2.679477 0.074684 -2.539640 40 1 0 -5.971749 -1.258849 0.891609 41 1 0 -5.066924 -0.258220 -3.176681 42 1 0 -3.653781 1.967917 2.354819 43 1 0 3.073761 -1.158479 3.221032 44 1 0 -3.098805 4.356376 -1.001075 45 1 0 5.085958 -0.768355 2.306874 46 1 0 3.137405 -0.300178 -1.477321 47 1 0 7.227790 -0.154417 1.292110 48 1 0 5.298399 0.314667 -2.512216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.724073 4.673600 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941208 3.369810 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666648 3.075664 4.858874 7 N 5.852259 4.488361 6.283969 2.841157 1.350206 8 N 7.008598 4.511493 5.880363 4.799389 2.183562 9 N 9.328481 12.824448 15.686472 9.475193 11.222713 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829608 3.119175 6.344871 2.384911 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140885 6.358500 2.807245 4.993338 15 C 1.743265 4.157601 7.805710 2.977130 4.290742 16 C 5.210167 1.351978 3.580559 3.719853 3.282649 17 C 6.197012 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251754 9.921528 4.310586 5.664835 19 C 6.520926 2.334078 2.340035 4.850409 4.315315 20 C 7.351546 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399350 5.780867 4.212632 1.338862 22 C 1.710311 5.996462 10.105907 5.029163 5.791531 23 C 7.462309 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066802 5.110377 6.666153 25 C 6.972015 4.996959 6.157706 4.057074 2.083995 26 C 4.692371 8.702014 12.365266 6.453757 7.744173 27 C 4.963145 8.060669 11.000261 4.866859 6.836249 28 C 6.063409 9.975111 13.459814 7.382109 8.796654 29 C 6.277321 9.418916 12.211831 6.037413 8.005924 30 C 6.748413 10.301506 13.394107 7.206660 8.917431 31 C 8.171194 11.689854 14.646624 8.435529 10.172392 32 H 2.788437 2.392062 6.060894 3.296001 4.032907 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184687 2.297486 6.429553 3.339576 2.055346 35 H 4.386820 4.974421 6.910281 2.510472 5.181424 36 H 4.820698 3.960183 5.425545 3.092611 5.111942 37 H 3.909474 4.667605 7.042275 3.831245 5.900320 38 H 5.131435 4.526935 6.302763 0.971616 2.522104 39 H 6.390511 4.478961 4.486533 2.329452 3.892256 40 H 6.938956 2.573574 2.603272 5.817686 4.983154 41 H 8.298896 5.180632 2.589083 4.749573 5.408157 42 H 5.648161 2.990833 5.848360 4.863902 2.123796 43 H 2.442501 6.799918 11.062951 6.058423 6.586833 44 H 7.925241 5.990237 6.566741 4.655620 3.121582 45 H 4.421341 8.664755 12.603405 6.928484 7.921969 46 H 4.892429 7.452382 10.082147 3.978431 6.234662 47 H 6.760319 10.823889 14.448643 8.405923 9.670230 48 H 7.097919 9.901331 12.328234 6.219028 8.363732 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589604 10.927302 13.014650 0.000000 10 C 3.206186 2.955333 4.401938 10.344262 0.000000 11 C 2.479800 4.452502 5.824844 10.010203 1.553488 12 C 3.578351 2.420361 3.594055 10.432469 1.543457 13 C 4.636150 3.281027 4.147210 11.760426 1.526419 14 C 2.980718 5.377092 6.881297 10.012142 2.539395 15 C 1.295252 4.924611 6.456296 8.845393 2.526145 16 C 5.505340 4.074055 4.245547 12.877124 2.557947 17 C 5.434156 3.598442 4.517653 12.113669 2.540580 18 C 1.375804 6.064859 7.816860 6.845028 4.389817 19 C 6.826868 4.960203 4.705574 14.159963 3.846170 20 C 6.768946 4.565542 4.953549 13.457570 3.829731 21 C 6.083415 2.197314 1.321092 12.484094 3.520769 22 C 2.309352 6.452585 7.902827 7.752256 4.739254 23 C 7.345180 5.140468 5.021246 14.397418 4.310279 24 C 2.448509 6.838690 8.751101 5.378753 5.505913 25 C 6.509612 1.320303 1.352112 12.077658 4.057654 26 C 3.734555 7.966506 9.785612 4.820137 6.773413 27 C 2.820569 6.749505 8.844583 4.820504 5.594743 28 C 4.865313 8.865977 10.773601 3.501919 7.877846 29 C 4.202025 7.786067 9.923377 3.501742 6.886326 30 C 5.056065 8.788684 10.840636 2.586256 7.930895 31 C 6.448531 9.942132 12.019692 1.159567 9.250684 32 H 3.318611 4.916888 5.905594 10.905063 2.132821 33 H 3.018096 2.715258 4.196051 9.465019 2.150613 34 H 3.977922 3.295398 3.911182 11.034251 2.194112 35 H 2.727929 5.317470 7.084602 9.207681 2.809730 36 H 4.013360 5.452001 6.765712 10.959805 2.750792 37 H 3.219157 6.383883 7.831067 10.050998 3.485419 38 H 3.790180 2.022801 4.123730 9.716965 1.926986 39 H 5.191723 3.547276 4.890936 11.395025 2.708223 40 H 7.568752 5.763580 5.187661 15.011001 4.704393 41 H 7.498590 5.172760 5.592529 13.845958 4.699424 42 H 6.386914 3.221634 2.148621 13.041258 3.915787 43 H 3.348711 7.281874 8.626981 7.722457 5.747009 44 H 7.239656 2.096558 2.144267 12.325534 4.891233 45 H 4.094923 8.303919 9.957140 5.620077 7.044794 46 H 2.438956 6.066119 8.218980 5.636972 4.839130 47 H 5.828524 9.780566 11.619365 3.483780 8.844207 48 H 4.828578 7.985832 10.188274 3.483552 7.230041 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054104 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838856 4.483987 17 C 3.538436 3.649088 1.392205 3.573112 4.871416 18 C 3.659987 4.400773 5.861078 4.259204 2.213810 19 C 4.436994 4.368967 2.443190 4.850049 5.816299 20 C 4.712492 4.803954 2.431744 4.633049 6.126291 21 C 4.793242 2.523255 3.432147 5.994420 5.376884 22 C 3.901945 4.473696 6.137178 4.769697 2.429278 23 C 5.049919 5.066327 2.783876 5.155893 6.497123 24 C 4.919849 5.544373 6.993963 5.289876 3.574060 25 C 5.581895 3.464031 3.998314 6.491619 6.157108 26 C 6.148112 6.641897 8.275837 6.581964 4.716050 27 C 5.193734 5.855783 7.017985 5.293043 4.109125 28 C 7.334765 7.787320 9.377849 7.640429 5.960102 29 C 6.552108 7.126298 8.283927 6.557414 5.490834 30 C 7.512361 8.003377 9.385789 7.633686 6.287967 31 C 8.884064 9.332907 10.683627 8.931556 7.696394 32 H 1.090417 2.802138 2.632079 2.152617 2.108909 33 H 2.846970 1.088500 3.443966 4.169299 2.625513 34 H 2.715775 1.085481 2.893253 4.193747 3.015157 35 H 2.153209 4.161254 3.517176 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756184 3.736642 39 H 3.718290 3.897201 2.125170 3.560951 4.885733 40 H 5.153928 5.039864 3.415770 5.640808 6.466014 41 H 5.587652 5.716913 3.413998 5.323702 6.974766 42 H 4.944659 2.859096 3.758292 6.230449 5.516814 43 H 4.933401 5.329781 7.130538 5.814570 3.485200 44 H 6.436095 4.443675 4.779938 7.212145 7.011184 45 H 6.334660 6.773508 8.533595 6.910649 4.843368 46 H 4.539870 5.300355 6.186500 4.506381 3.702118 47 H 8.272129 8.666177 10.353232 8.623505 6.853538 48 H 7.012099 7.590924 8.540894 6.864676 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743604 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081343 2.420969 0.000000 21 C 3.410793 4.182193 6.836695 4.138299 4.804042 22 C 6.631739 7.218620 1.368577 7.985702 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888030 7.715286 1.466499 9.231359 9.083578 25 C 4.525770 4.135533 7.347487 5.119593 4.766147 26 C 9.090092 9.062551 2.502867 10.451017 10.430053 27 C 8.092006 7.500447 2.474438 9.379347 8.864664 28 C 10.282379 10.051944 3.768524 11.633239 11.429358 29 C 9.407873 8.663154 3.750577 10.676662 10.014366 30 C 10.429542 9.877779 4.258803 11.740462 11.245556 31 C 11.772426 11.092421 5.685472 13.067296 12.448026 32 H 2.762488 3.830866 4.305378 3.980722 4.797094 33 H 4.117815 4.453453 3.631106 5.440121 5.704005 34 H 2.948165 4.200756 4.651268 4.234473 5.202708 35 H 4.557753 3.782415 4.045058 5.572975 4.940533 36 H 3.381215 2.936679 5.318398 4.156163 3.786681 37 H 4.560057 4.568752 4.300788 5.513562 5.517198 38 H 3.949289 2.842458 4.895576 4.994732 4.151020 39 H 3.343304 1.079622 6.517541 3.859901 2.142461 40 H 2.146508 3.859155 8.637969 1.078886 3.402924 41 H 3.828914 2.159412 8.837455 3.391507 1.079593 42 H 3.353317 4.695441 7.065952 4.017537 5.210521 43 H 7.544086 8.250253 2.210294 8.889732 9.512436 44 H 5.393301 4.648485 8.085407 5.858489 5.160680 45 H 9.206225 9.448564 2.733141 10.574145 10.794214 46 H 7.338525 6.552952 2.660273 8.577227 7.901486 47 H 11.206757 11.074429 4.640909 12.568366 12.452178 48 H 9.750521 8.750972 4.615154 10.960881 10.063917 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761437 8.801047 0.000000 24 C 7.896514 2.531826 9.738168 0.000000 25 C 2.087154 7.657215 5.202266 8.122718 0.000000 26 C 8.912006 3.017851 11.033327 1.399103 9.211162 27 C 8.141833 3.764944 9.692297 1.398723 8.032328 28 C 9.995391 4.397583 12.129768 2.417553 10.092117 29 C 9.312842 4.943829 10.918492 2.418305 9.024464 30 C 10.181307 5.202190 12.082183 2.792498 10.010699 31 C 11.436601 6.605409 13.347109 4.219186 11.124049 32 H 4.767348 4.221304 4.829480 5.677520 5.908322 33 H 3.238308 3.780995 6.088313 4.662182 3.880042 34 H 2.642331 4.406367 5.187464 5.937629 4.126722 35 H 6.316112 4.846488 5.701586 4.826162 6.494173 36 H 5.972454 5.788612 4.296662 6.344204 6.424798 37 H 6.863817 4.692743 5.909573 5.329491 7.510078 38 H 3.744414 5.590446 5.040295 5.599667 3.221450 39 H 4.668031 7.182967 3.362981 7.318989 4.213234 40 H 4.590019 8.502943 2.156413 9.959694 5.817722 41 H 5.635114 9.354001 2.137026 9.740822 5.273939 42 H 1.077115 6.822405 4.895912 8.238593 3.143566 43 H 7.510379 1.076282 9.768407 2.937890 8.441063 44 H 3.128030 8.504424 5.727309 8.732725 1.077061 45 H 9.000346 2.719278 11.276672 2.156618 9.517718 46 H 7.565696 4.027285 8.792287 2.139469 7.354264 47 H 10.826259 5.055446 13.115508 3.397027 10.980700 48 H 9.686762 5.882200 11.069751 3.398080 9.186058 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118281 8.060078 7.492684 8.367460 33 H 5.702860 5.016387 6.812709 6.247585 7.052043 34 H 6.926194 6.456432 8.163905 7.768432 8.540126 35 H 6.178351 4.575608 7.103842 5.757312 6.927433 36 H 7.654071 6.268861 8.694946 7.498384 8.630633 37 H 6.517199 5.458805 7.590558 6.699445 7.673550 38 H 6.893232 5.305169 7.759353 6.383544 7.540688 39 H 8.694852 6.926571 9.576445 7.997255 9.270057 40 H 11.122609 10.213118 12.353216 11.537727 12.547857 41 H 11.112819 9.388862 12.037338 10.458843 11.743720 42 H 9.189123 8.637905 10.351380 9.863994 10.662937 43 H 2.908247 4.307756 4.241237 5.305489 5.281393 44 H 9.823970 8.502900 10.603599 9.387376 10.406512 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370317 3.318745 0.000000 34 H 9.910124 2.561291 1.772633 0.000000 35 H 8.162882 3.051399 4.246078 4.686576 0.000000 36 H 9.899821 2.502469 4.719873 4.512886 1.770736 37 H 8.970873 2.478176 4.894821 4.821651 1.768291 38 H 8.713561 4.021779 2.544965 3.482256 3.454437 39 H 10.416570 4.278552 4.487975 4.651807 3.448771 40 H 13.901129 4.516156 6.118426 4.701614 6.455993 41 H 12.881703 5.766111 6.551620 6.204150 5.486888 42 H 11.964205 4.685929 3.630315 2.540547 6.708151 43 H 6.614302 5.154661 4.596278 5.166257 5.904620 44 H 11.432615 6.842592 4.767229 5.174700 7.102948 45 H 4.570280 6.834518 5.858824 6.894004 6.664715 46 H 4.584586 5.546178 4.578859 5.999536 3.685668 47 H 2.667728 8.937568 7.673727 8.976713 8.131371 48 H 2.667348 8.015275 6.767225 8.331010 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792730 0.000000 39 H 3.061804 4.609112 2.381027 0.000000 40 H 4.977629 6.181689 5.966468 4.938707 0.000000 41 H 4.436654 6.201676 4.705754 2.493301 4.286134 42 H 6.206936 6.988943 4.556935 5.337539 4.233908 43 H 6.830301 5.665762 6.565535 8.234426 9.341174 44 H 7.102123 8.264601 3.738328 4.569016 6.585348 45 H 7.989637 6.769801 7.381874 9.192464 11.158694 46 H 5.410844 4.802973 4.450172 5.924961 9.460844 47 H 9.690224 8.521593 8.766994 10.624911 13.251717 48 H 7.718268 7.075579 6.509139 7.981532 11.877635 41 42 43 44 45 41 H 0.000000 42 H 6.127818 0.000000 43 H 10.392880 7.468902 0.000000 44 H 5.468204 4.156292 9.291952 0.000000 45 H 11.550352 9.158194 2.244286 10.207631 0.000000 46 H 8.378580 8.120946 4.776531 7.797476 4.282076 47 H 13.082082 11.137425 4.688799 11.499762 2.448287 48 H 10.402386 10.322926 6.323709 9.440974 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900780 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4003148973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604987534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-125006.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2229 2068. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000728 -0.000003228 -0.000002096 2 9 0.000000420 -0.000003354 -0.000000759 3 9 0.000000094 0.000000012 -0.000000535 4 8 -0.000000239 0.000001413 0.000000649 5 7 -0.000000444 -0.000001748 0.000002784 6 7 0.000000284 0.000000129 -0.000001445 7 7 -0.000000966 -0.000000217 0.000004081 8 7 -0.000000986 -0.000002014 0.000005007 9 7 -0.000000543 0.000004789 0.000000443 10 6 -0.000000040 -0.000000283 0.000000033 11 6 0.000000451 -0.000000573 -0.000001818 12 6 -0.000000144 -0.000001802 0.000001346 13 6 0.000000035 -0.000000213 -0.000000176 14 6 0.000000592 0.000001008 -0.000003093 15 6 0.000000245 -0.000001154 -0.000001679 16 6 0.000000308 -0.000001673 -0.000000677 17 6 -0.000000102 0.000001377 0.000000223 18 6 0.000000518 -0.000000694 -0.000001154 19 6 0.000000203 -0.000001712 -0.000000687 20 6 -0.000000058 0.000001514 0.000000022 21 6 -0.000000526 -0.000002925 0.000003666 22 6 0.000000500 -0.000002424 -0.000001701 23 6 0.000000091 -0.000000059 -0.000000390 24 6 0.000000149 0.000000507 -0.000000967 25 6 -0.000001036 -0.000000630 0.000005188 26 6 0.000000214 -0.000000276 -0.000001097 27 6 -0.000000085 0.000002397 -0.000000481 28 6 0.000000047 0.000000827 -0.000000411 29 6 -0.000000429 0.000003461 -0.000000396 30 6 -0.000000319 0.000002668 -0.000000093 31 6 0.000000326 0.000004053 -0.000000215 32 1 0.000000656 -0.000001789 -0.000002390 33 1 -0.000000260 -0.000001635 0.000001668 34 1 0.000000037 -0.000003161 0.000000774 35 1 0.000000418 0.000002196 -0.000002598 36 1 0.000000600 0.000001330 -0.000003186 37 1 0.000000918 0.000000708 -0.000004422 38 1 -0.000000499 0.000001422 0.000001882 39 1 -0.000000288 0.000002598 0.000000478 40 1 0.000000412 -0.000002914 -0.000001006 41 1 -0.000000244 0.000002760 0.000000235 42 1 -0.000000421 -0.000004224 0.000003133 43 1 0.000000558 -0.000003399 -0.000001723 44 1 -0.000001385 0.000000430 0.000006230 45 1 0.000000419 -0.000001646 -0.000001364 46 1 -0.000000070 0.000002893 -0.000000568 47 1 0.000000167 0.000000338 -0.000000751 48 1 -0.000000303 0.000004920 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 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 0.000000535 RMS 0.000000064 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.23D-11 DEPred=-1.14D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.97388453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26218 0.73782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 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3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00001 0.00000 0.00001 0.00737 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00001 0.00000 0.00001 -3.13392 D105 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D106 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13460 -0.00000 -0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.002703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564373 2.599744 2 9 0 -3.557550 -0.955314 1.729924 3 9 0 -6.923243 -0.957192 -1.512706 4 8 0 -0.782805 0.323106 -1.210242 5 7 0 -2.190556 1.985936 0.815608 6 7 0 1.565212 -1.041312 0.233664 7 7 0 -1.982729 2.729270 -0.292236 8 7 0 -3.806398 3.454602 0.811088 9 7 0 8.667105 0.760875 -1.745553 10 6 0 -1.503992 -0.181535 -0.113308 11 6 0 -0.863006 -1.542942 0.272740 12 6 0 -1.380974 0.814009 1.059730 13 6 0 -2.968603 -0.394065 -0.487073 14 6 0 -0.774512 -2.470668 -0.935655 15 6 0 0.493458 -1.360920 0.887018 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407210 -0.213258 -1.795954 18 6 0 2.658376 -0.932552 1.061915 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733947 -0.399371 -2.159470 21 6 0 -3.286360 2.421586 1.449621 22 6 0 2.399050 -1.179717 2.382771 23 6 0 -5.637134 -0.774503 -1.182901 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976786 3.597031 -0.247054 26 6 0 5.120954 -0.528523 1.253778 27 6 0 4.037089 -0.265672 -0.881603 28 6 0 6.333033 -0.185150 0.687671 29 6 0 5.244469 0.078322 -1.459411 30 6 0 6.401148 0.120761 -0.675783 31 6 0 7.651177 0.474067 -1.265736 32 1 0 -1.516318 -1.984650 1.025791 33 1 0 -0.338655 1.115815 1.145267 34 1 0 -1.705263 0.377012 1.998952 35 1 0 -0.101528 -2.047636 -1.677066 36 1 0 -1.756192 -2.607057 -1.386141 37 1 0 -0.393820 -3.444336 -0.632725 38 1 0 -1.026854 1.259213 -1.300683 39 1 0 -2.679466 0.074670 -2.539641 40 1 0 -5.971751 -1.258843 0.891602 41 1 0 -5.066911 -0.258235 -3.176690 42 1 0 -3.653786 1.967926 2.354809 43 1 0 3.073763 -1.158455 3.221040 44 1 0 -3.098801 4.356372 -1.001093 45 1 0 5.085981 -0.768456 2.306850 46 1 0 3.137380 -0.300084 -1.477295 47 1 0 7.227809 -0.154512 1.292080 48 1 0 5.298370 0.314766 -2.512197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518636 4.240065 6.279779 0.000000 5 N 4.941208 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852258 4.488358 6.283966 2.841158 1.350206 8 N 7.008599 4.511491 5.880363 4.799391 2.183562 9 N 9.328481 12.824448 15.686457 9.475179 11.222706 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543375 2.883947 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310580 5.664837 19 C 6.520934 2.334078 2.340035 4.850409 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785892 3.399349 5.780869 4.212633 1.338862 22 C 1.710311 5.996471 10.105910 5.029158 5.791532 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066798 5.110369 6.666153 25 C 6.972015 4.996957 6.157706 4.057076 2.083995 26 C 4.692372 8.702029 12.365269 6.453762 7.744203 27 C 4.963143 8.060660 11.000244 4.866831 6.836214 28 C 6.063410 9.975123 13.459813 7.382110 8.796678 29 C 6.277319 9.418907 12.211812 6.037387 8.005891 30 C 6.748412 10.301506 13.394096 7.206648 8.917426 31 C 8.171194 11.689854 14.646611 8.435515 10.172386 32 H 2.788439 2.392063 6.060897 3.296001 4.032906 33 H 3.236819 3.872040 7.397228 2.524694 2.072516 34 H 3.184690 2.297485 6.429554 3.339575 2.055346 35 H 4.386821 4.974419 6.910274 2.510474 5.181425 36 H 4.820699 3.960178 5.425540 3.092617 5.111942 37 H 3.909474 4.667604 7.042274 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408157 42 H 5.648164 2.990832 5.848362 4.863903 2.123795 43 H 2.442501 6.799927 11.062956 6.058416 6.586832 44 H 7.925240 5.990235 6.566740 4.655622 3.121583 45 H 4.421344 8.664779 12.603416 6.928499 7.922024 46 H 4.892426 7.452360 10.082122 3.978383 6.234596 47 H 6.760321 10.823907 14.448647 8.405931 9.670271 48 H 7.097917 9.901314 12.328207 6.218991 8.363678 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028574 2.251488 0.000000 9 N 7.589603 10.927291 13.014640 0.000000 10 C 3.206184 2.955333 4.401939 10.344254 0.000000 11 C 2.479799 4.452502 5.824844 10.010200 1.553488 12 C 3.578353 2.420361 3.594055 10.432465 1.543457 13 C 4.636148 3.281026 4.147211 11.760415 1.526419 14 C 2.980717 5.377093 6.881298 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245546 12.877117 2.557947 17 C 5.434152 3.598442 4.517656 12.113653 2.540579 18 C 1.375804 6.064860 7.816862 6.845027 4.389816 19 C 6.826868 4.960200 4.705574 14.159954 3.846170 20 C 6.768942 4.565541 4.953552 13.457552 3.829731 21 C 6.083417 2.197314 1.321092 12.484087 3.520770 22 C 2.309352 6.452584 7.902828 7.752256 4.739253 23 C 7.345177 5.140466 5.021247 14.397404 4.310279 24 C 2.448508 6.838688 8.751102 5.378752 5.505910 25 C 6.509612 1.320303 1.352112 12.077644 4.057655 26 C 3.734554 7.966536 9.785646 4.820137 6.773421 27 C 2.820570 6.749462 8.844542 4.820504 5.594724 28 C 4.865311 8.866000 10.773629 3.501919 7.877851 29 C 4.202025 7.786027 9.923337 3.501742 6.886308 30 C 5.056064 8.788675 10.840630 2.586256 7.930889 31 C 6.448530 9.942122 12.019684 1.159566 9.250677 32 H 3.318611 4.916887 5.905593 10.905062 2.132821 33 H 3.018100 2.715259 4.196050 9.465016 2.150614 34 H 3.977926 3.295398 3.911182 11.034251 2.194112 35 H 2.727929 5.317471 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765713 10.959803 2.750794 37 H 3.219155 6.383884 7.831068 10.050997 3.485419 38 H 3.790177 2.022802 4.123732 9.716949 1.926986 39 H 5.191717 3.547277 4.890941 11.395005 2.708223 40 H 7.568753 5.763577 5.187659 15.010995 4.704393 41 H 7.498585 5.172759 5.592533 13.845936 4.699424 42 H 6.386917 3.221634 2.148621 13.041254 3.915788 43 H 3.348711 7.281870 8.626979 7.722458 5.747007 44 H 7.239657 2.096558 2.144267 12.325517 4.891235 45 H 4.094920 8.303975 9.957204 5.620078 7.044813 46 H 2.438957 6.066042 8.218905 5.636973 4.839096 47 H 5.828522 9.780607 11.619414 3.483780 8.844218 48 H 4.828578 7.985766 10.188208 3.483552 7.230015 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259203 2.213811 19 C 4.436995 4.368967 2.443190 4.850046 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376886 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993959 5.289875 3.574060 25 C 5.581896 3.464031 3.998315 6.491621 6.157109 26 C 6.148111 6.641921 8.275843 6.581950 4.716049 27 C 5.193733 5.855757 7.017967 5.293056 4.109125 28 C 7.334763 7.787339 9.377852 7.640418 5.960101 29 C 6.552106 7.126275 8.283908 6.557423 5.490833 30 C 7.512359 8.003375 9.385781 7.633684 6.287966 31 C 8.884061 9.332904 10.683618 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715774 1.085481 2.893253 4.193746 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640805 6.466017 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758294 6.230449 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334657 6.773552 8.533610 6.910626 4.843367 46 H 4.539869 5.300304 6.186469 4.506408 3.702117 47 H 8.272127 8.666208 10.353241 8.623487 6.853538 48 H 7.012098 7.590885 8.540867 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410793 4.182196 6.836699 4.138299 4.804045 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715278 1.466499 9.231358 9.083571 25 C 4.525769 4.135535 7.347487 5.119592 4.766149 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091992 7.500425 2.474437 9.379333 8.864643 28 C 10.282386 10.051941 3.768524 11.633244 11.429355 29 C 9.407859 8.663131 3.750576 10.676647 10.014343 30 C 10.429538 9.877765 4.258803 11.740457 11.245541 31 C 11.772420 11.092406 5.685472 13.067289 12.448010 32 H 2.762491 3.830868 4.305379 3.980724 4.797097 33 H 4.117815 4.453453 3.631109 5.440121 5.704005 34 H 2.948165 4.200757 4.651274 4.234474 5.202708 35 H 4.557749 3.782409 4.045058 5.572969 4.940526 36 H 3.381211 2.936679 5.318398 4.156158 3.786679 37 H 4.560057 4.568752 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895572 4.994731 4.151019 39 H 3.343303 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353318 4.695444 7.065956 4.017538 5.210524 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393300 4.648487 8.085407 5.858487 5.160681 45 H 9.206243 9.448574 2.733141 10.574162 10.794222 46 H 7.338500 6.552919 2.660273 8.577203 7.901456 47 H 11.206770 11.074432 4.640910 12.568377 12.452179 48 H 9.750499 8.750939 4.615154 10.960858 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202266 8.122716 0.000000 26 C 8.912039 3.017854 11.033330 1.399103 9.211194 27 C 8.141798 3.764942 9.692280 1.398724 8.032283 28 C 9.995417 4.397585 12.129768 2.417553 10.092142 29 C 9.312808 4.943828 10.918473 2.418304 9.024420 30 C 10.181303 5.202190 12.082173 2.792497 10.010689 31 C 11.436595 6.605410 13.347097 4.219186 11.124037 32 H 4.767347 4.221306 4.829483 5.677520 5.908322 33 H 3.238307 3.780994 6.088313 4.662184 3.880042 34 H 2.642331 4.406372 5.187464 5.937634 4.126722 35 H 6.316112 4.846488 5.701579 4.826161 6.494174 36 H 5.972454 5.788613 4.296658 6.344202 6.424801 37 H 6.863818 4.692743 5.909573 5.329488 7.510080 38 H 3.744415 5.590442 5.040293 5.599660 3.221452 39 H 4.668034 7.182963 3.362981 7.318978 4.213238 40 H 4.590019 8.502951 2.156413 9.959695 5.817720 41 H 5.635118 9.354000 2.137026 9.740813 5.273941 42 H 1.077114 6.822409 4.895915 8.238596 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504422 5.727309 8.732721 1.077061 45 H 9.000406 2.719282 11.276684 2.156618 9.517779 46 H 7.565630 4.027282 8.792260 2.139469 7.354183 47 H 10.826304 5.055449 13.115513 3.397027 10.980745 48 H 9.686706 5.882198 11.069724 3.398080 9.185986 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702890 5.016358 6.812732 6.247560 7.052041 34 H 6.926220 6.456412 8.163926 7.768415 8.540127 35 H 6.178338 4.575621 7.103830 5.757321 6.927431 36 H 7.654059 6.268872 8.694935 7.498392 8.630631 37 H 6.517176 5.458827 7.590539 6.699464 7.673549 38 H 6.893245 5.305132 7.759360 6.383509 7.540675 39 H 8.694850 6.926546 9.576439 7.997228 9.270040 40 H 11.122619 10.213106 12.353223 11.537715 12.547854 41 H 11.112817 9.388839 12.037331 10.458818 11.743702 42 H 9.189156 8.637875 10.351407 9.863965 10.662935 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824002 8.502852 10.603624 9.387328 10.406500 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370316 3.318743 0.000000 34 H 9.910125 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246082 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512884 1.770736 37 H 8.970872 2.478177 4.894821 4.821650 1.768291 38 H 8.713547 4.021779 2.544965 3.482256 3.454438 39 H 10.416551 4.278553 4.487976 4.651807 3.448765 40 H 13.901124 4.516159 6.118425 4.701614 6.455987 41 H 12.881683 5.766114 6.551620 6.204151 5.486881 42 H 11.964202 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596274 5.166261 5.904621 44 H 11.432600 6.842592 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858876 6.894048 6.664693 46 H 4.584586 5.546180 4.578801 5.999496 3.685698 47 H 2.667728 8.937566 7.673764 8.976746 8.131354 48 H 2.667348 8.015276 6.767183 8.330980 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609112 2.381026 0.000000 40 H 4.977623 6.181688 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206935 6.988942 4.556936 5.337543 4.233909 43 H 6.830302 5.665764 6.565528 8.234421 9.341182 44 H 7.102127 8.264603 3.738330 4.569020 6.585346 45 H 7.989616 6.769760 7.381903 9.192470 11.158712 46 H 5.410867 4.803019 4.450106 5.924923 9.460823 47 H 9.690208 8.521563 8.767012 10.624910 13.251729 48 H 7.718284 7.075612 6.509087 7.981495 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468904 0.000000 44 H 5.468206 4.156292 9.291946 0.000000 45 H 11.550357 9.158254 2.244296 10.207693 0.000000 46 H 8.378549 8.120888 4.776527 7.797390 4.282076 47 H 13.082080 11.137470 4.688805 11.499808 2.448288 48 H 10.402352 10.322877 6.323707 9.440895 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005910714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607749240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1296 812. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000587 -0.000003222 -0.000001940 2 9 0.000000387 -0.000003321 -0.000000900 3 9 0.000000129 0.000000013 -0.000000524 4 8 -0.000000217 0.000001378 0.000000618 5 7 -0.000000676 -0.000001697 0.000003044 6 7 0.000000301 0.000000139 -0.000001345 7 7 -0.000000600 -0.000000048 0.000003934 8 7 -0.000000727 -0.000002108 0.000005339 9 7 -0.000000418 0.000004818 0.000000380 10 6 0.000000058 -0.000000289 0.000000003 11 6 0.000000430 -0.000000646 -0.000001844 12 6 -0.000000164 -0.000001807 0.000001335 13 6 0.000000037 -0.000000216 -0.000000072 14 6 0.000000609 0.000001003 -0.000003089 15 6 0.000000617 -0.000001027 -0.000001793 16 6 0.000000192 -0.000001768 -0.000000426 17 6 -0.000000141 0.000001414 0.000000087 18 6 0.000000207 -0.000000589 -0.000001491 19 6 0.000000317 -0.000001689 -0.000000696 20 6 -0.000000137 0.000001498 0.000000013 21 6 -0.000000729 -0.000002950 0.000003573 22 6 0.000000544 -0.000002567 -0.000001643 23 6 0.000000079 -0.000000056 -0.000000399 24 6 0.000000221 0.000000511 -0.000000996 25 6 -0.000001322 -0.000000748 0.000004995 26 6 0.000000176 -0.000000209 -0.000001019 27 6 -0.000000020 0.000002327 -0.000000574 28 6 0.000000083 0.000000905 -0.000000654 29 6 -0.000000196 0.000003438 -0.000000214 30 6 -0.000000155 0.000002745 -0.000000341 31 6 -0.000000251 0.000003894 0.000000079 32 1 0.000000620 -0.000001806 -0.000002368 33 1 -0.000000238 -0.000001630 0.000001645 34 1 0.000000028 -0.000003173 0.000000794 35 1 0.000000414 0.000002204 -0.000002584 36 1 0.000000598 0.000001335 -0.000003184 37 1 0.000000904 0.000000735 -0.000004422 38 1 -0.000000516 0.000001430 0.000001904 39 1 -0.000000260 0.000002609 0.000000463 40 1 0.000000416 -0.000002915 -0.000001018 41 1 -0.000000232 0.000002764 0.000000242 42 1 -0.000000372 -0.000004179 0.000003040 43 1 0.000000613 -0.000003417 -0.000001659 44 1 -0.000001353 0.000000439 0.000006209 45 1 0.000000402 -0.000001604 -0.000001348 46 1 -0.000000060 0.000002857 -0.000000534 47 1 0.000000155 0.000000372 -0.000000704 48 1 -0.000000340 0.000004858 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 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 0.000000178 RMS 0.000000031 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.23D-11 DEPred=-4.00D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.70872468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83416 0.16584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 -0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 0.00000 -0.00000 2.26840 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 0.00000 1.91277 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -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 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.931054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564380 2.599740 2 9 0 -3.557548 -0.955312 1.729925 3 9 0 -6.923246 -0.957189 -1.512700 4 8 0 -0.782806 0.323104 -1.210246 5 7 0 -2.190553 1.985935 0.815607 6 7 0 1.565211 -1.041312 0.233662 7 7 0 -1.982728 2.729269 -0.292238 8 7 0 -3.806391 3.454605 0.811093 9 7 0 8.667106 0.760881 -1.745547 10 6 0 -1.503992 -0.181536 -0.113311 11 6 0 -0.863007 -1.542943 0.272737 12 6 0 -1.380971 0.814008 1.059727 13 6 0 -2.968604 -0.394065 -0.487074 14 6 0 -0.774513 -2.470669 -0.935659 15 6 0 0.493458 -1.360922 0.887015 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407213 -0.213258 -1.795954 18 6 0 2.658375 -0.932554 1.061913 19 6 0 -5.260544 -0.969103 0.133825 20 6 0 -4.733950 -0.399371 -2.159468 21 6 0 -3.286354 2.421588 1.449624 22 6 0 2.399049 -1.179724 2.382769 23 6 0 -5.637136 -0.774501 -1.182897 24 6 0 3.955788 -0.572924 0.480533 25 6 0 -2.976785 3.597029 -0.247055 26 6 0 5.120951 -0.528515 1.253781 27 6 0 4.037091 -0.265679 -0.881604 28 6 0 6.333030 -0.185140 0.687675 29 6 0 5.244471 0.078316 -1.459410 30 6 0 6.401147 0.120764 -0.675780 31 6 0 7.651177 0.474071 -1.265731 32 1 0 -1.516319 -1.984652 1.025788 33 1 0 -0.338652 1.115813 1.145262 34 1 0 -1.705259 0.377011 1.998950 35 1 0 -0.101528 -2.047637 -1.677069 36 1 0 -1.756193 -2.607057 -1.386145 37 1 0 -0.393822 -3.444337 -0.632729 38 1 0 -1.026856 1.259211 -1.300687 39 1 0 -2.679469 0.074668 -2.539642 40 1 0 -5.971751 -1.258839 0.891606 41 1 0 -5.066916 -0.258235 -3.176687 42 1 0 -3.653776 1.967929 2.354814 43 1 0 3.073762 -1.158466 3.221038 44 1 0 -3.098801 4.356370 -1.001093 45 1 0 5.085976 -0.768441 2.306855 46 1 0 3.137383 -0.300096 -1.477299 47 1 0 7.227804 -0.154495 1.292087 48 1 0 5.298374 0.314756 -2.512198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724077 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941209 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666646 3.075660 4.858873 7 N 5.852260 4.488356 6.283965 2.841158 1.350206 8 N 7.008599 4.511490 5.880368 4.799393 2.183562 9 N 9.328481 12.824445 15.686461 9.475180 11.222701 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543376 2.883947 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140885 6.358499 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210172 1.351978 3.580559 3.719853 3.282647 17 C 6.197013 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251757 9.921527 4.310582 5.664834 19 C 6.520931 2.334078 2.340035 4.850408 4.315313 20 C 7.351548 4.101265 2.349997 4.127291 4.583626 21 C 5.785892 3.399348 5.780872 4.212634 1.338862 22 C 1.710311 5.996467 10.105909 5.029161 5.791532 23 C 7.462313 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626102 11.066798 5.110370 6.666149 25 C 6.972016 4.996954 6.157704 4.057076 2.083995 26 C 4.692372 8.702024 12.365268 6.453761 7.744194 27 C 4.963143 8.060659 11.000248 4.866835 6.836215 28 C 6.063410 9.975119 13.459813 7.382110 8.796670 29 C 6.277319 9.418906 12.211815 6.037390 8.005891 30 C 6.748412 10.301504 13.394098 7.206649 8.917421 31 C 8.171194 11.689851 14.646614 8.435517 10.172381 32 H 2.788438 2.392063 6.060896 3.296001 4.032906 33 H 3.236821 3.872039 7.397228 2.524694 2.072516 34 H 3.184689 2.297484 6.429554 3.339575 2.055346 35 H 4.386820 4.974421 6.910277 2.510474 5.181425 36 H 4.820698 3.960181 5.425543 3.092615 5.111943 37 H 3.909473 4.667606 7.042275 3.831247 5.900320 38 H 5.131436 4.526934 6.302761 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892259 40 H 6.938961 2.573574 2.603272 5.817686 4.983151 41 H 8.298898 5.180632 2.589083 4.749572 5.408158 42 H 5.648162 2.990833 5.848368 4.863905 2.123795 43 H 2.442501 6.799924 11.062954 6.058419 6.586833 44 H 7.925242 5.990232 6.566737 4.655622 3.121582 45 H 4.421343 8.664772 12.603413 6.928497 7.922012 46 H 4.892426 7.452362 10.082127 3.978389 6.234601 47 H 6.760321 10.823902 14.448646 8.405930 9.670260 48 H 7.097918 9.901315 12.328212 6.218995 8.363680 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589603 10.927287 13.014633 0.000000 10 C 3.206183 2.955332 4.401941 10.344253 0.000000 11 C 2.479799 4.452501 5.824846 10.010201 1.553488 12 C 3.578349 2.420361 3.594055 10.432460 1.543457 13 C 4.636148 3.281025 4.147214 11.760416 1.526419 14 C 2.980719 5.377093 6.881301 10.012143 2.539395 15 C 1.295252 4.924611 6.456296 8.845392 2.526145 16 C 5.505340 4.074050 4.245548 12.877117 2.557947 17 C 5.434152 3.598442 4.517661 12.113656 2.540580 18 C 1.375804 6.064858 7.816858 6.845028 4.389815 19 C 6.826867 4.960198 4.705576 14.159955 3.846170 20 C 6.768943 4.565540 4.953557 13.457556 3.829731 21 C 6.083413 2.197314 1.321092 12.484080 3.520771 22 C 2.309352 6.452586 7.902826 7.752256 4.739254 23 C 7.345178 5.140464 5.021252 14.397406 4.310279 24 C 2.448508 6.838686 8.751096 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077640 4.057655 26 C 3.734554 7.966529 9.785635 4.820137 6.773419 27 C 2.820570 6.749465 8.844543 4.820504 5.594725 28 C 4.865312 8.865993 10.773617 3.501919 7.877849 29 C 4.202025 7.786028 9.923336 3.501742 6.886309 30 C 5.056064 8.788672 10.840623 2.586256 7.930888 31 C 6.448530 9.942119 12.019677 1.159566 9.250676 32 H 3.318611 4.916887 5.905594 10.905062 2.132820 33 H 3.018095 2.715259 4.196049 9.465010 2.150613 34 H 3.977922 3.295398 3.911182 11.034245 2.194112 35 H 2.727930 5.317471 7.084605 9.207681 2.809729 36 H 4.013360 5.452001 6.765716 10.959805 2.750794 37 H 3.219158 6.383883 7.831070 10.051002 3.485419 38 H 3.790177 2.022802 4.123734 9.716950 1.926986 39 H 5.191718 3.547277 4.890946 11.395009 2.708223 40 H 7.568752 5.763575 5.187661 15.010995 4.704393 41 H 7.498586 5.172759 5.592540 13.845942 4.699424 42 H 6.386912 3.221634 2.148621 13.041245 3.915790 43 H 3.348711 7.281873 8.626978 7.722458 5.747008 44 H 7.239655 2.096558 2.144267 12.325515 4.891234 45 H 4.094920 8.303965 9.957189 5.620078 7.044809 46 H 2.438957 6.066049 8.218912 5.636973 4.839099 47 H 5.828522 9.780597 11.619398 3.483780 8.844215 48 H 4.828578 7.985771 10.188211 3.483552 7.230017 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538436 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400772 5.861077 4.259204 2.213810 19 C 4.436995 4.368967 2.443190 4.850049 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432151 5.994422 5.376884 22 C 3.901945 4.473697 6.137178 4.769696 2.429278 23 C 5.049919 5.066327 2.783876 5.155891 6.497123 24 C 4.919848 5.544371 6.993959 5.289876 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148111 6.641913 8.275841 6.581954 4.716049 27 C 5.193733 5.855756 7.017969 5.293056 4.109125 28 C 7.334763 7.787331 9.377850 7.640421 5.960101 29 C 6.552106 7.126273 8.283911 6.557424 5.490833 30 C 7.512359 8.003370 9.385782 7.633687 6.287966 31 C 8.884062 9.332899 10.683619 8.931556 7.696393 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161255 3.517174 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676878 3.756186 3.736642 39 H 3.718289 3.897202 2.125170 3.560949 4.885730 40 H 5.153929 5.039863 3.415770 5.640808 6.466016 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758298 6.230451 5.516814 43 H 4.933402 5.329780 7.130539 5.814570 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011185 45 H 6.334657 6.773542 8.533607 6.910630 4.843367 46 H 4.539869 5.300307 6.186473 4.506406 3.702117 47 H 8.272127 8.666199 10.353239 8.623492 6.853538 48 H 7.012098 7.590886 8.540871 6.864694 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410795 4.182200 6.836694 4.138301 4.804049 22 C 6.631742 7.218619 1.368577 7.985705 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715280 1.466499 9.231357 9.083572 25 C 4.525767 4.135535 7.347486 5.119589 4.766149 26 C 9.090099 9.062552 2.502867 10.451022 10.430054 27 C 8.091993 7.500429 2.474437 9.379335 8.864647 28 C 10.282383 10.051942 3.768524 11.633242 11.429356 29 C 9.407860 8.663135 3.750576 10.676649 10.014347 30 C 10.429537 9.877767 4.258803 11.740457 11.245544 31 C 11.772420 11.092409 5.685472 13.067289 12.448013 32 H 2.762490 3.830867 4.305378 3.980724 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704005 34 H 2.948164 4.200757 4.651269 4.234473 5.202709 35 H 4.557751 3.782411 4.045058 5.572973 4.940529 36 H 3.381214 2.936679 5.318398 4.156162 3.786680 37 H 4.560058 4.568751 4.300787 5.513563 5.517197 38 H 3.949287 2.842456 4.895574 4.994730 4.151018 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353322 4.695450 7.065950 4.017543 5.210530 43 H 7.544089 8.250252 2.210294 8.889736 9.512436 44 H 5.393297 4.648487 8.085406 5.858484 5.160680 45 H 9.206239 9.448572 2.733141 10.574157 10.794221 46 H 7.338503 6.552924 2.660272 8.577207 7.901462 47 H 11.206766 11.074432 4.640910 12.568373 12.452179 48 H 9.750502 8.750945 4.615154 10.960861 10.063892 21 22 23 24 25 21 C 0.000000 22 C 6.794411 0.000000 23 C 4.761442 8.801049 0.000000 24 C 7.896509 2.531827 9.738164 0.000000 25 C 2.087154 7.657215 5.202264 8.122713 0.000000 26 C 8.912027 3.017853 11.033329 1.399103 9.211186 27 C 8.141797 3.764942 9.692283 1.398723 8.032286 28 C 9.995406 4.397584 12.129768 2.417553 10.092134 29 C 9.312806 4.943828 10.918476 2.418304 9.024422 30 C 10.181297 5.202190 12.082175 2.792498 10.010686 31 C 11.436588 6.605410 13.347099 4.219186 11.124034 32 H 4.767348 4.221305 4.829481 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662179 3.880042 34 H 2.642331 4.406370 5.187464 5.937628 4.126721 35 H 6.316114 4.846488 5.701582 4.826162 6.494174 36 H 5.972457 5.788612 4.296661 6.344203 6.424800 37 H 6.863819 4.692742 5.909573 5.329491 7.510079 38 H 3.744417 5.590445 5.040293 5.599661 3.221452 39 H 4.668038 7.182965 3.362981 7.318981 4.213239 40 H 4.590020 8.502948 2.156412 9.959694 5.817717 41 H 5.635122 9.354001 2.137026 9.740815 5.273942 42 H 1.077114 6.822404 4.895921 8.238589 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441061 44 H 3.128030 8.504424 5.727307 8.732720 1.077061 45 H 9.000391 2.719281 11.276681 2.156618 9.517767 46 H 7.565635 4.027283 8.792265 2.139469 7.354192 47 H 10.826289 5.055448 13.115512 3.397027 10.980735 48 H 9.686708 5.882198 11.069729 3.398080 9.185992 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702881 5.016356 6.812723 6.247557 7.052035 34 H 6.926211 6.456410 8.163918 7.768412 8.540121 35 H 6.178341 4.575620 7.103833 5.757322 6.927433 36 H 7.654062 6.268871 8.694938 7.498392 8.630633 37 H 6.517182 5.458827 7.590545 6.699465 7.673553 38 H 6.893243 5.305137 7.759359 6.383513 7.540676 39 H 8.694852 6.926551 9.576441 7.997233 9.270043 40 H 11.122616 10.213107 12.353220 11.537716 12.547853 41 H 11.112818 9.388844 12.037334 10.458824 11.743707 42 H 9.189143 8.637873 10.351394 9.863962 10.662927 43 H 2.908251 4.307754 4.241240 5.305488 5.281393 44 H 9.823995 8.502856 10.603617 9.387331 10.406498 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370309 3.318743 0.000000 34 H 9.910119 2.561288 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512885 1.770736 37 H 8.970876 2.478177 4.894821 4.821650 1.768291 38 H 8.713548 4.021779 2.544966 3.482257 3.454438 39 H 10.416555 4.278552 4.487976 4.651808 3.448767 40 H 13.901124 4.516158 6.118425 4.701613 6.455991 41 H 12.881688 5.766112 6.551621 6.204151 5.486883 42 H 11.964194 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596276 5.166259 5.904620 44 H 11.432598 6.842591 4.767229 5.174700 7.102950 45 H 4.570280 6.834515 5.858865 6.894037 6.664697 46 H 4.584586 5.546180 4.578803 5.999497 3.685695 47 H 2.667728 8.937566 7.673754 8.976736 8.131358 48 H 2.667348 8.015276 6.767183 8.330979 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061804 4.609110 2.381026 0.000000 40 H 4.977627 6.181690 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337548 4.233913 43 H 6.830301 5.665762 6.565533 8.234423 9.341179 44 H 7.102125 8.264602 3.738329 4.569021 6.585342 45 H 7.989620 6.769768 7.381899 9.192470 11.158707 46 H 5.410865 4.803015 4.450114 5.924930 9.460826 47 H 9.690211 8.521571 8.767010 10.624911 13.251725 48 H 7.718283 7.075611 6.509092 7.981502 11.877617 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392879 7.468899 0.000000 44 H 5.468206 4.156292 9.291950 0.000000 45 H 11.550357 9.158236 2.244294 10.207683 0.000000 46 H 8.378555 8.120891 4.776527 7.797400 4.282076 47 H 13.082081 11.137454 4.688804 11.499798 2.448288 48 H 10.402359 10.322877 6.323707 9.440902 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006334804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608173350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003369 -0.000001803 2 9 0.000000379 -0.000003326 -0.000000934 3 9 0.000000173 0.000000018 -0.000000524 4 8 -0.000000188 0.000001329 0.000000619 5 7 -0.000000685 -0.000001813 0.000003355 6 7 0.000000355 0.000000063 -0.000001134 7 7 -0.000000801 -0.000000242 0.000003571 8 7 -0.000001025 -0.000002678 0.000004987 9 7 -0.000000451 0.000004802 0.000000380 10 6 0.000000114 -0.000000259 -0.000000042 11 6 0.000000386 -0.000000698 -0.000001854 12 6 -0.000000132 -0.000001880 0.000001318 13 6 0.000000082 -0.000000206 0.000000001 14 6 0.000000620 0.000001027 -0.000003100 15 6 0.000000781 -0.000000855 -0.000001984 16 6 0.000000108 -0.000001795 -0.000000309 17 6 -0.000000200 0.000001432 -0.000000042 18 6 0.000000051 -0.000000710 -0.000001768 19 6 0.000000319 -0.000001683 -0.000000760 20 6 -0.000000173 0.000001494 0.000000030 21 6 -0.000000638 -0.000002603 0.000003633 22 6 0.000000609 -0.000002382 -0.000001627 23 6 0.000000073 -0.000000072 -0.000000361 24 6 0.000000234 0.000000494 -0.000000969 25 6 -0.000001022 -0.000000113 0.000005427 26 6 0.000000101 -0.000000243 -0.000001014 27 6 -0.000000024 0.000002348 -0.000000520 28 6 0.000000099 0.000000853 -0.000000565 29 6 -0.000000295 0.000003461 -0.000000236 30 6 -0.000000217 0.000002746 -0.000000385 31 6 -0.000000096 0.000003936 0.000000033 32 1 0.000000597 -0.000001819 -0.000002352 33 1 -0.000000207 -0.000001620 0.000001639 34 1 0.000000028 -0.000003177 0.000000804 35 1 0.000000408 0.000002204 -0.000002570 36 1 0.000000582 0.000001333 -0.000003186 37 1 0.000000904 0.000000738 -0.000004417 38 1 -0.000000537 0.000001451 0.000001925 39 1 -0.000000232 0.000002620 0.000000460 40 1 0.000000429 -0.000002916 -0.000001025 41 1 -0.000000221 0.000002767 0.000000246 42 1 -0.000000327 -0.000004171 0.000002981 43 1 0.000000607 -0.000003397 -0.000001631 44 1 -0.000001361 0.000000418 0.000006191 45 1 0.000000425 -0.000001626 -0.000001365 46 1 -0.000000038 0.000002890 -0.000000512 47 1 0.000000195 0.000000340 -0.000000702 48 1 -0.000000328 0.000004891 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 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 0.000000314 RMS 0.000000063 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.82D-11 DEPred=-2.93D-12 R= 6.21D+00 Trust test= 6.21D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.88727519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29430 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 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3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.783630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746746 -1.564339 2.599765 2 9 0 -3.557561 -0.955310 1.729924 3 9 0 -6.923229 -0.957212 -1.512732 4 8 0 -0.782798 0.323107 -1.210228 5 7 0 -2.190570 1.985941 0.815604 6 7 0 1.565214 -1.041307 0.233676 7 7 0 -1.982733 2.729274 -0.292240 8 7 0 -3.806418 3.454599 0.811062 9 7 0 8.667100 0.760861 -1.745578 10 6 0 -1.503991 -0.181531 -0.113297 11 6 0 -0.863004 -1.542935 0.272762 12 6 0 -1.380985 0.814018 1.059738 13 6 0 -2.968599 -0.394067 -0.487072 14 6 0 -0.774509 -2.470670 -0.935626 15 6 0 0.493461 -1.360906 0.887037 16 6 0 -3.929611 -0.773163 0.442972 17 6 0 -3.407197 -0.213266 -1.795957 18 6 0 2.658380 -0.932543 1.061923 19 6 0 -5.260542 -0.969113 0.133808 20 6 0 -4.733930 -0.399386 -2.159482 21 6 0 -3.286384 2.421587 1.449603 22 6 0 2.399058 -1.179693 2.382784 23 6 0 -5.637123 -0.774517 -1.182918 24 6 0 3.955792 -0.572923 0.480534 25 6 0 -2.976794 3.597030 -0.247071 26 6 0 5.120974 -0.528600 1.253757 27 6 0 4.037072 -0.265601 -0.881587 28 6 0 6.333051 -0.185230 0.687643 29 6 0 5.244449 0.078390 -1.459401 30 6 0 6.401146 0.120754 -0.675795 31 6 0 7.651173 0.474056 -1.265755 32 1 0 -1.516315 -1.984638 1.025817 33 1 0 -0.338668 1.115829 1.145281 34 1 0 -1.705280 0.377024 1.998959 35 1 0 -0.101529 -2.047640 -1.677042 36 1 0 -1.756190 -2.607068 -1.386107 37 1 0 -0.393810 -3.444333 -0.632689 38 1 0 -1.026848 1.259214 -1.300674 39 1 0 -2.679448 0.074661 -2.539639 40 1 0 -5.971754 -1.258850 0.891584 41 1 0 -5.066888 -0.258254 -3.176704 42 1 0 -3.653818 1.967926 2.354787 43 1 0 3.073772 -1.158418 3.221051 44 1 0 -3.098804 4.356370 -1.001112 45 1 0 5.086016 -0.768595 2.306816 46 1 0 3.137349 -0.299955 -1.477262 47 1 0 7.227842 -0.154653 1.292035 48 1 0 5.298335 0.314891 -2.512176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433351 0.000000 3 F 8.724091 4.673601 0.000000 4 O 4.518629 4.240065 6.279779 0.000000 5 N 4.941209 3.369807 6.039980 2.975035 0.000000 6 N 2.557699 5.337506 8.666642 3.075654 4.858887 7 N 5.852253 4.488361 6.283970 2.841160 1.350207 8 N 7.008602 4.511489 5.880357 4.799389 2.183562 9 N 9.328481 12.824456 15.686438 9.475167 11.222721 10 C 3.786645 2.865893 5.650508 1.406427 2.456050 11 C 2.829611 3.119176 6.344871 2.384912 3.809209 12 C 3.543375 2.883948 6.361708 2.398242 1.445141 13 C 4.970099 2.361554 4.124101 2.411435 2.822540 14 C 3.954067 4.140875 6.358487 2.807252 4.993337 15 C 1.743266 4.157613 7.805713 2.977122 4.290747 16 C 5.210185 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624492 18 C 2.533469 6.251773 9.921527 4.310573 5.664851 19 C 6.520947 2.334078 2.340035 4.850408 4.315312 20 C 7.351555 4.101265 2.349997 4.127290 4.583623 21 C 5.785898 3.399345 5.780861 4.212631 1.338861 22 C 1.710312 5.996489 10.105917 5.029150 5.791543 23 C 7.462325 3.583561 1.340232 4.976947 4.846952 24 C 3.971400 7.626118 11.066792 5.110360 6.666170 25 C 6.972013 4.996959 6.157708 4.057076 2.083995 26 C 4.692373 8.702057 12.365274 6.453771 7.744260 27 C 4.963141 8.060653 11.000221 4.866798 6.836184 28 C 6.063411 9.975148 13.459813 7.382116 8.796731 29 C 6.277318 9.418902 12.211786 6.037357 8.005867 30 C 6.748412 10.301516 13.394082 7.206636 8.917442 31 C 8.171194 11.689863 14.646594 8.435504 10.172401 32 H 2.788442 2.392063 6.060904 3.296002 4.032903 33 H 3.236811 3.872041 7.397228 2.524695 2.072516 34 H 3.184697 2.297485 6.429553 3.339576 2.055346 35 H 4.386825 4.974410 6.910255 2.510475 5.181424 36 H 4.820700 3.960163 5.425528 3.092629 5.111942 37 H 3.909477 4.667601 7.042270 3.831249 5.900320 38 H 5.131424 4.526935 6.302763 0.971616 2.522105 39 H 6.390509 4.478961 4.486533 2.329450 3.892255 40 H 6.938981 2.573573 2.603272 5.817686 4.983151 41 H 8.298903 5.180632 2.589083 4.749572 5.408155 42 H 5.648175 2.990824 5.848349 4.863900 2.123795 43 H 2.442502 6.799947 11.062966 6.058406 6.586840 44 H 7.925236 5.990238 6.566744 4.655623 3.121583 45 H 4.421345 8.664819 12.603432 6.928520 7.922114 46 H 4.892422 7.452338 10.082087 3.978324 6.234522 47 H 6.760323 10.823941 14.448655 8.405946 9.670346 48 H 7.097915 9.901298 12.328169 6.218948 8.363625 6 7 8 9 10 6 N 0.000000 7 N 5.204018 0.000000 8 N 7.028583 2.251488 0.000000 9 N 7.589601 10.927295 13.014656 0.000000 10 C 3.206185 2.955335 4.401938 10.344251 0.000000 11 C 2.479798 4.452503 5.824843 10.010197 1.553488 12 C 3.578365 2.420361 3.594055 10.432479 1.543457 13 C 4.636146 3.281029 4.147207 11.760407 1.526419 14 C 2.980713 5.377097 6.881294 10.012132 2.539395 15 C 1.295251 4.924612 6.456301 8.845390 2.526144 16 C 5.505343 4.074056 4.245543 12.877115 2.557947 17 C 5.434145 3.598445 4.517650 12.113633 2.540580 18 C 1.375804 6.064866 7.816877 6.845027 4.389817 19 C 6.826868 4.960203 4.705569 14.159948 3.846170 20 C 6.768935 4.565544 4.953545 13.457529 3.829731 21 C 6.083429 2.197315 1.321092 12.484108 3.520767 22 C 2.309352 6.452585 7.902841 7.752256 4.739254 23 C 7.345174 5.140469 5.021241 14.397388 4.310279 24 C 2.448507 6.838696 8.751120 5.378752 5.505911 25 C 6.509619 1.320303 1.352112 12.077651 4.057656 26 C 3.734550 7.966587 9.785713 4.820137 6.773438 27 C 2.820570 6.749419 8.844506 4.820504 5.594704 28 C 4.865309 8.866046 10.773691 3.501919 7.877864 29 C 4.202024 7.785988 9.923305 3.501743 6.886291 30 C 5.056062 8.788681 10.840647 2.586256 7.930887 31 C 6.448528 9.942127 12.019701 1.159566 9.250675 32 H 3.318611 4.916887 5.905590 10.905060 2.132821 33 H 3.018116 2.715257 4.196051 9.465036 2.150614 34 H 3.977942 3.295398 3.911182 11.034272 2.194112 35 H 2.727927 5.317472 7.084596 9.207672 2.809726 36 H 4.013356 5.452010 6.765707 10.959796 2.750796 37 H 3.219145 6.383887 7.831065 10.050983 3.485419 38 H 3.790173 2.022803 4.123731 9.716940 1.926986 39 H 5.191707 3.547279 4.890935 11.394979 2.708223 40 H 7.568755 5.763581 5.187655 15.010993 4.704393 41 H 7.498576 5.172762 5.592525 13.845906 4.699424 42 H 6.386931 3.221634 2.148621 13.041281 3.915784 43 H 3.348711 7.281868 8.626992 7.722458 5.747007 44 H 7.239661 2.096558 2.144267 12.325519 4.891236 45 H 4.094915 8.304059 9.957311 5.620079 7.044841 46 H 2.438959 6.065949 8.218820 5.636973 4.839055 47 H 5.828519 9.780677 11.619506 3.483780 8.844240 48 H 4.828579 7.985694 10.188141 3.483552 7.229986 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054097 0.000000 15 C 1.500155 2.876398 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838845 4.483994 17 C 3.538437 3.649088 1.392206 3.573106 4.871413 18 C 3.659986 4.400790 5.861078 4.259198 2.213810 19 C 4.436995 4.368967 2.443190 4.850037 5.816306 20 C 4.712492 4.803953 2.431744 4.633040 6.126289 21 C 4.793240 2.523255 3.432143 5.994415 5.376891 22 C 3.901946 4.473707 6.137183 4.769695 2.429279 23 C 5.049919 5.066326 2.783876 5.155880 6.497125 24 C 4.919846 5.544391 6.993957 5.289868 3.574059 25 C 5.581897 3.464031 3.998316 6.491622 6.157110 26 C 6.148107 6.641968 8.275855 6.581927 4.716046 27 C 5.193731 5.855737 7.017946 5.293067 4.109124 28 C 7.334759 7.787381 9.377860 7.640396 5.960099 29 C 6.552104 7.126260 8.283888 6.557431 5.490831 30 C 7.512356 8.003389 9.385775 7.633676 6.287964 31 C 8.884058 9.332918 10.683610 8.931546 7.696391 32 H 1.090417 2.802132 2.632086 2.152618 2.108910 33 H 2.846971 1.088500 3.443966 4.169306 2.625518 34 H 2.715774 1.085481 2.893252 4.193744 3.015168 35 H 2.153209 4.161257 3.517161 1.086993 2.720316 36 H 2.163795 4.222176 2.678726 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727176 38 H 3.217853 2.427994 2.676879 3.756190 3.736635 39 H 3.718290 3.897200 2.125170 3.560949 4.885725 40 H 5.153928 5.039863 3.415770 5.640794 6.466022 41 H 5.587652 5.716912 3.413998 5.323695 6.974762 42 H 4.944655 2.859096 3.758285 6.230440 5.516823 43 H 4.933403 5.329787 7.130543 5.814571 3.485201 44 H 6.436097 4.443676 4.779942 7.212150 7.011185 45 H 6.334652 6.773623 8.533633 6.910589 4.843363 46 H 4.539868 5.300249 6.186431 4.506441 3.702116 47 H 8.272123 8.666267 10.353257 8.623458 6.853535 48 H 7.012096 7.590850 8.540835 6.864714 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618922 6.743594 0.000000 19 C 1.380347 2.780321 7.973209 0.000000 20 C 2.749437 1.388169 8.081334 2.420969 0.000000 21 C 3.410787 4.182189 6.836717 4.138293 4.804037 22 C 6.631755 7.218618 1.368577 7.985719 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888034 7.715269 1.466499 9.231360 9.083561 25 C 4.525771 4.135536 7.347496 5.119594 4.766150 26 C 9.090119 9.062555 2.502867 10.451039 10.430055 27 C 8.091978 7.500397 2.474436 9.379317 8.864615 28 C 10.282400 10.051940 3.768524 11.633255 11.429351 29 C 9.407844 8.663101 3.750575 10.676630 10.014312 30 C 10.429537 9.877749 4.258802 11.740453 11.245523 31 C 11.772419 11.092388 5.685472 13.067284 12.447989 32 H 2.762495 3.830874 4.305379 3.980729 4.797103 33 H 4.117815 4.453453 3.631126 5.440121 5.704004 34 H 2.948164 4.200756 4.651294 4.234473 5.202707 35 H 4.557736 3.782394 4.045056 5.572954 4.940509 36 H 3.381198 2.936680 5.318394 4.156143 3.786675 37 H 4.560053 4.568751 4.300775 5.513557 5.517195 38 H 3.949289 2.842457 4.895567 4.994732 4.151019 39 H 3.343304 1.079622 6.517524 3.859901 2.142461 40 H 2.146508 3.859155 8.637981 1.078886 3.402924 41 H 3.828914 2.159412 8.837442 3.391506 1.079593 42 H 3.353307 4.695434 7.065980 4.017525 5.210512 43 H 7.544104 8.250250 2.210294 8.889752 9.512438 44 H 5.393303 4.648490 8.085412 5.858492 5.160685 45 H 9.206273 9.448587 2.733140 10.574187 10.794233 46 H 7.338470 6.552874 2.660271 8.577173 7.901414 47 H 11.206793 11.074438 4.640910 12.568396 12.452182 48 H 9.750474 8.750897 4.615153 10.960830 10.063843 21 22 23 24 25 21 C 0.000000 22 C 6.794430 0.000000 23 C 4.761431 8.801057 0.000000 24 C 7.896537 2.531826 9.738159 0.000000 25 C 2.087154 7.657219 5.202267 8.122726 0.000000 26 C 8.912106 3.017856 11.033337 1.399102 9.211252 27 C 8.141770 3.764939 9.692257 1.398723 8.032238 28 C 9.995479 4.397586 12.129771 2.417553 10.092195 29 C 9.312786 4.943825 10.918448 2.418304 9.024379 30 C 10.181325 5.202189 12.082161 2.792497 10.010697 31 C 11.436616 6.605410 13.347082 4.219186 11.124045 32 H 4.767342 4.221308 4.829489 5.677520 5.908321 33 H 3.238309 3.781002 6.088313 4.662205 3.880041 34 H 2.642332 4.406391 5.187463 5.937656 4.126722 35 H 6.316106 4.846489 5.701561 4.826156 6.494172 36 H 5.972446 5.788611 4.296647 6.344197 6.424805 37 H 6.863814 4.692737 5.909569 5.329475 7.510081 38 H 3.744414 5.590434 5.040294 5.599655 3.221453 39 H 4.668028 7.182957 3.362981 7.318963 4.213238 40 H 4.590013 8.502966 2.156413 9.959701 5.817723 41 H 5.635109 9.353998 2.137026 9.740799 5.273942 42 H 1.077114 6.822433 4.895901 8.238623 3.143566 43 H 7.510395 1.076282 9.768419 2.937890 8.441061 44 H 3.128030 8.504424 5.727313 8.732728 1.077061 45 H 9.000509 2.719286 11.276701 2.156617 9.517875 46 H 7.565557 4.027277 8.792224 2.139469 7.354088 47 H 10.826392 5.055452 13.115523 3.397027 10.980827 48 H 9.686653 5.882195 11.069688 3.398080 9.185908 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399010 1.397777 0.000000 31 C 3.708796 3.708963 2.447012 2.446706 1.426690 32 H 6.798942 6.118283 8.060073 7.492685 8.367457 33 H 5.702947 5.016337 6.812783 6.247547 7.052062 34 H 6.926271 6.456402 8.163973 7.768409 8.540148 35 H 6.178318 4.575635 7.103811 5.757331 6.927425 36 H 7.654038 6.268883 8.694916 7.498400 8.630625 37 H 6.517134 5.458846 7.590500 6.699478 7.673534 38 H 6.893266 5.305090 7.759378 6.383472 7.540667 39 H 8.694847 6.926511 9.576431 7.997191 9.270017 40 H 11.122637 10.213093 12.353238 11.537702 12.547854 41 H 11.112812 9.388807 12.037322 10.458782 11.743678 42 H 9.189227 8.637856 10.351474 9.863951 10.662962 43 H 2.908256 4.307749 4.241244 5.305484 5.281392 44 H 9.824058 8.502801 10.603675 9.387279 10.406504 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399788 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764185 0.000000 33 H 8.370336 3.318738 0.000000 34 H 9.910146 2.561281 1.772634 0.000000 35 H 8.162873 3.051399 4.246090 4.686577 0.000000 36 H 9.899812 2.502466 4.719879 4.512879 1.770736 37 H 8.970858 2.478179 4.894824 4.821649 1.768291 38 H 8.713538 4.021779 2.544965 3.482256 3.454439 39 H 10.416526 4.278559 4.487975 4.651806 3.448753 40 H 13.901123 4.516163 6.118425 4.701613 6.455972 41 H 12.881656 5.766121 6.551620 6.204150 5.486863 42 H 11.964230 4.685920 3.630317 2.540548 6.708143 43 H 6.614303 5.154667 4.596277 5.166278 5.904623 44 H 11.432603 6.842594 4.767228 5.174700 7.102949 45 H 4.570282 6.834508 5.858960 6.894123 6.664661 46 H 4.584587 5.546183 4.578740 5.999456 3.685736 47 H 2.667729 8.937561 7.673834 8.976808 8.131328 48 H 2.667348 8.015278 6.767148 8.330956 5.952943 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935400 4.792733 0.000000 39 H 3.061815 4.609112 2.381026 0.000000 40 H 4.977605 6.181683 5.966468 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493302 4.286134 42 H 6.206920 6.988936 4.556933 5.337533 4.233896 43 H 6.830302 5.665761 6.565518 8.234414 9.341201 44 H 7.102134 8.264605 3.738331 4.569021 6.585350 45 H 7.989583 6.769694 7.381944 9.192477 11.158742 46 H 5.410897 4.803072 4.450025 5.924872 9.460796 47 H 9.690181 8.521510 8.767044 10.624909 13.251752 48 H 7.718303 7.075645 6.509027 7.981446 11.877590 41 42 43 44 45 41 H 0.000000 42 H 6.127809 0.000000 43 H 10.392877 7.468929 0.000000 44 H 5.468209 4.156292 9.291945 0.000000 45 H 11.550363 9.158360 2.244307 10.207788 0.000000 46 H 8.378504 8.120827 4.776520 7.797287 4.282075 47 H 13.082076 11.137563 4.688810 11.499890 2.448289 48 H 10.402304 10.322834 6.323702 9.440806 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005746262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607584713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000830 -0.000003274 -0.000002410 2 9 0.000000411 -0.000003338 -0.000000680 3 9 0.000000058 -0.000000005 -0.000000494 4 8 -0.000000293 0.000001432 0.000000713 5 7 -0.000000011 -0.000001762 0.000002485 6 7 0.000000401 0.000000198 -0.000001626 7 7 -0.000000870 -0.000000043 0.000004407 8 7 -0.000000888 -0.000001483 0.000004972 9 7 -0.000000326 0.000004851 0.000000339 10 6 -0.000000079 -0.000000387 0.000000009 11 6 0.000000402 -0.000000371 -0.000001813 12 6 -0.000000280 -0.000001715 0.000001325 13 6 -0.000000040 -0.000000193 -0.000000414 14 6 0.000000592 0.000000927 -0.000003094 15 6 -0.000000194 -0.000001238 -0.000001359 16 6 0.000000345 -0.000001705 -0.000000797 17 6 -0.000000006 0.000001361 0.000000469 18 6 0.000000692 -0.000000658 -0.000000833 19 6 0.000000277 -0.000001721 -0.000000553 20 6 -0.000000049 0.000001508 0.000000060 21 6 -0.000000623 -0.000003080 0.000003616 22 6 0.000000516 -0.000002473 -0.000001711 23 6 0.000000077 -0.000000011 -0.000000593 24 6 0.000000127 0.000000476 -0.000000927 25 6 -0.000001316 -0.000001126 0.000005092 26 6 0.000000389 -0.000000142 -0.000001119 27 6 -0.000000056 0.000002306 -0.000000612 28 6 0.000000083 0.000000940 -0.000000686 29 6 -0.000000138 0.000003443 -0.000000313 30 6 -0.000000055 0.000002712 -0.000000085 31 6 -0.000000415 0.000003850 0.000000124 32 1 0.000000710 -0.000001781 -0.000002421 33 1 -0.000000325 -0.000001621 0.000001660 34 1 0.000000063 -0.000003164 0.000000784 35 1 0.000000444 0.000002210 -0.000002634 36 1 0.000000641 0.000001345 -0.000003176 37 1 0.000000916 0.000000700 -0.000004425 38 1 -0.000000474 0.000001390 0.000001879 39 1 -0.000000357 0.000002570 0.000000513 40 1 0.000000358 -0.000002927 -0.000001002 41 1 -0.000000247 0.000002761 0.000000229 42 1 -0.000000467 -0.000004275 0.000003315 43 1 0.000000544 -0.000003386 -0.000001782 44 1 -0.000001362 0.000000402 0.000006267 45 1 0.000000400 -0.000001593 -0.000001337 46 1 -0.000000107 0.000002849 -0.000000611 47 1 0.000000040 0.000000383 -0.000000779 48 1 -0.000000340 0.000004859 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000090 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 2.00D-11 DEPred=-2.78D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.32928222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48272 0.51728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 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-0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 -0.00000 0.00000 -0.00000 -3.13392 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.430681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564363 2.599752 2 9 0 -3.557555 -0.955310 1.729925 3 9 0 -6.923238 -0.957199 -1.512715 4 8 0 -0.782802 0.323104 -1.210238 5 7 0 -2.190559 1.985938 0.815605 6 7 0 1.565212 -1.041310 0.233669 7 7 0 -1.982729 2.729271 -0.292240 8 7 0 -3.806402 3.454602 0.811076 9 7 0 8.667102 0.760874 -1.745562 10 6 0 -1.503992 -0.181534 -0.113304 11 6 0 -0.863006 -1.542940 0.272749 12 6 0 -1.380977 0.814013 1.059732 13 6 0 -2.968602 -0.394066 -0.487073 14 6 0 -0.774512 -2.470670 -0.935643 15 6 0 0.493459 -1.360915 0.887025 16 6 0 -3.929610 -0.773160 0.442975 17 6 0 -3.407206 -0.213263 -1.795955 18 6 0 2.658377 -0.932550 1.061919 19 6 0 -5.260544 -0.969107 0.133818 20 6 0 -4.733941 -0.399378 -2.159474 21 6 0 -3.286367 2.421588 1.449613 22 6 0 2.399053 -1.179711 2.382776 23 6 0 -5.637131 -0.774508 -1.182906 24 6 0 3.955790 -0.572923 0.480534 25 6 0 -2.976788 3.597029 -0.247064 26 6 0 5.120962 -0.528556 1.253769 27 6 0 4.037081 -0.265640 -0.881595 28 6 0 6.333040 -0.185183 0.687660 29 6 0 5.244459 0.078354 -1.459405 30 6 0 6.401146 0.120761 -0.675787 31 6 0 7.651174 0.474066 -1.265743 32 1 0 -1.516318 -1.984645 1.025802 33 1 0 -0.338658 1.115820 1.145271 34 1 0 -1.705269 0.377018 1.998954 35 1 0 -0.101528 -2.047640 -1.677056 36 1 0 -1.756192 -2.607062 -1.386127 37 1 0 -0.393818 -3.444336 -0.632709 38 1 0 -1.026852 1.259212 -1.300681 39 1 0 -2.679459 0.074664 -2.539641 40 1 0 -5.971753 -1.258843 0.891596 41 1 0 -5.066902 -0.258245 -3.176695 42 1 0 -3.653795 1.967929 2.354801 43 1 0 3.073766 -1.158444 3.221044 44 1 0 -3.098801 4.356369 -1.001104 45 1 0 5.085996 -0.768517 2.306836 46 1 0 3.137365 -0.300026 -1.477280 47 1 0 7.227822 -0.154572 1.292062 48 1 0 5.298354 0.314824 -2.512187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518635 4.240065 6.279779 0.000000 5 N 4.941210 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337501 8.666644 3.075657 4.858878 7 N 5.852257 4.488359 6.283968 2.841158 1.350206 8 N 7.008602 4.511490 5.880363 4.799390 2.183562 9 N 9.328481 12.824450 15.686449 9.475173 11.222707 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543377 2.883948 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140881 6.358494 2.807249 4.993338 15 C 1.743266 4.157608 7.805712 2.977126 4.290744 16 C 5.210179 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251765 9.921527 4.310577 5.664841 19 C 6.520939 2.334078 2.340035 4.850409 4.315314 20 C 7.351552 4.101265 2.349997 4.127291 4.583625 21 C 5.785896 3.399347 5.780867 4.212632 1.338862 22 C 1.710312 5.996478 10.105913 5.029156 5.791537 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626109 11.066796 5.110365 6.666157 25 C 6.972016 4.996956 6.157706 4.057075 2.083995 26 C 4.692372 8.702040 12.365271 6.453766 7.744225 27 C 4.963142 8.060656 11.000235 4.866816 6.836197 28 C 6.063410 9.975133 13.459813 7.382112 8.796697 29 C 6.277318 9.418903 12.211801 6.037373 8.005876 30 C 6.748412 10.301509 13.394090 7.206642 8.917428 31 C 8.171194 11.689856 14.646604 8.435510 10.172388 32 H 2.788440 2.392064 6.060900 3.296002 4.032904 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184694 2.297485 6.429554 3.339575 2.055346 35 H 4.386821 4.974417 6.910268 2.510475 5.181425 36 H 4.820698 3.960174 5.425536 3.092621 5.111943 37 H 3.909473 4.667604 7.042272 3.831248 5.900320 38 H 5.131431 4.526935 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938971 2.573574 2.603272 5.817686 4.983153 41 H 8.298900 5.180632 2.589083 4.749572 5.408158 42 H 5.648169 2.990829 5.848359 4.863902 2.123795 43 H 2.442502 6.799935 11.062960 6.058413 6.586835 44 H 7.925240 5.990235 6.566741 4.655621 3.121583 45 H 4.421344 8.664795 12.603423 6.928509 7.922060 46 H 4.892424 7.452350 10.082107 3.978356 6.234560 47 H 6.760322 10.823921 14.448650 8.405937 9.670300 48 H 7.097916 9.901306 12.328191 6.218971 8.363650 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028575 2.251488 0.000000 9 N 7.589602 10.927288 13.014641 0.000000 10 C 3.206184 2.955333 4.401939 10.344251 0.000000 11 C 2.479799 4.452502 5.824844 10.010199 1.553488 12 C 3.578356 2.420361 3.594055 10.432467 1.543457 13 C 4.636147 3.281027 4.147210 11.760411 1.526419 14 C 2.980716 5.377094 6.881297 10.012138 2.539395 15 C 1.295252 4.924611 6.456298 8.845391 2.526145 16 C 5.505341 4.074054 4.245545 12.877115 2.557947 17 C 5.434149 3.598444 4.517655 12.113644 2.540579 18 C 1.375804 6.064861 7.816866 6.845027 4.389816 19 C 6.826868 4.960201 4.705573 14.159951 3.846170 20 C 6.768939 4.565543 4.953551 13.457543 3.829731 21 C 6.083420 2.197314 1.321092 12.484090 3.520769 22 C 2.309352 6.452585 7.902833 7.752256 4.739254 23 C 7.345176 5.140468 5.021246 14.397397 4.310279 24 C 2.448508 6.838689 8.751106 5.378752 5.505910 25 C 6.509613 1.320303 1.352112 12.077642 4.057655 26 C 3.734552 7.966555 9.785672 4.820137 6.773428 27 C 2.820570 6.749439 8.844522 4.820504 5.594714 28 C 4.865310 8.866017 10.773651 3.501919 7.877856 29 C 4.202024 7.786005 9.923318 3.501742 6.886299 30 C 5.056063 8.788673 10.840632 2.586256 7.930887 31 C 6.448529 9.942119 12.019685 1.159566 9.250675 32 H 3.318611 4.916887 5.905592 10.905061 2.132821 33 H 3.018103 2.715258 4.196050 9.465020 2.150614 34 H 3.977930 3.295398 3.911182 11.034256 2.194112 35 H 2.727928 5.317472 7.084601 9.207677 2.809728 36 H 4.013358 5.452005 6.765711 10.959801 2.750795 37 H 3.219153 6.383885 7.831067 10.050995 3.485419 38 H 3.790175 2.022802 4.123731 9.716944 1.926986 39 H 5.191712 3.547278 4.890940 11.394994 2.708223 40 H 7.568754 5.763579 5.187658 15.010994 4.704393 41 H 7.498581 5.172761 5.592532 13.845924 4.699424 42 H 6.386920 3.221634 2.148621 13.041260 3.915787 43 H 3.348711 7.281870 8.626985 7.722458 5.747008 44 H 7.239656 2.096558 2.144267 12.325512 4.891234 45 H 4.094918 8.304010 9.957248 5.620078 7.044825 46 H 2.438958 6.065997 8.218864 5.636973 4.839077 47 H 5.828521 9.780634 11.619449 3.483780 8.844227 48 H 4.828578 7.985730 10.188173 3.483552 7.230001 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838851 4.483991 17 C 3.538436 3.649088 1.392206 3.573108 4.871414 18 C 3.659987 4.400780 5.861077 4.259201 2.213810 19 C 4.436995 4.368967 2.443190 4.850043 5.816303 20 C 4.712492 4.803954 2.431744 4.633044 6.126290 21 C 4.793242 2.523255 3.432147 5.994418 5.376887 22 C 3.901946 4.473701 6.137181 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155887 6.497124 24 C 4.919847 5.544379 6.993958 5.289873 3.574060 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641939 8.275848 6.581941 4.716048 27 C 5.193732 5.855745 7.017957 5.293062 4.109124 28 C 7.334762 7.787354 9.377855 7.640409 5.960100 29 C 6.552105 7.126265 8.283899 6.557428 5.490832 30 C 7.512358 8.003378 9.385778 7.633682 6.287965 31 C 8.884060 9.332907 10.683614 8.931552 7.696392 32 H 1.090417 2.802134 2.632083 2.152618 2.108910 33 H 2.846970 1.088500 3.443966 4.169302 2.625514 34 H 2.715774 1.085481 2.893252 4.193745 3.015162 35 H 2.153209 4.161256 3.517169 1.086993 2.720314 36 H 2.163795 4.222176 2.678729 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756188 3.736639 39 H 3.718290 3.897201 2.125170 3.560949 4.885728 40 H 5.153929 5.039864 3.415770 5.640802 6.466019 41 H 5.587652 5.716913 3.413998 5.323698 6.974763 42 H 4.944658 2.859096 3.758291 6.230446 5.516818 43 H 4.933402 5.329784 7.130541 5.814571 3.485201 44 H 6.436095 4.443676 4.779939 7.212148 7.011184 45 H 6.334655 6.773581 8.533620 6.910611 4.843365 46 H 4.539868 5.300276 6.186452 4.506423 3.702117 47 H 8.272126 8.666231 10.353248 8.623476 6.853537 48 H 7.012097 7.590866 8.540853 6.864704 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618918 6.743598 0.000000 19 C 1.380347 2.780321 7.973206 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410791 4.182194 6.836704 4.138297 4.804043 22 C 6.631749 7.218619 1.368577 7.985712 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888031 7.715274 1.466499 9.231358 9.083567 25 C 4.525769 4.135535 7.347490 5.119591 4.766149 26 C 9.090109 9.062553 2.502867 10.451031 10.430054 27 C 8.091985 7.500413 2.474437 9.379326 8.864631 28 C 10.282391 10.051941 3.768524 11.633248 11.429353 29 C 9.407852 8.663118 3.750576 10.676639 10.014330 30 C 10.429537 9.877758 4.258802 11.740454 11.245534 31 C 11.772419 11.092398 5.685472 13.067286 12.448001 32 H 2.762492 3.830870 4.305379 3.980726 4.797099 33 H 4.117815 4.453454 3.631114 5.440121 5.704005 34 H 2.948165 4.200757 4.651280 4.234473 5.202708 35 H 4.557745 3.782404 4.045056 5.572965 4.940521 36 H 3.381207 2.936679 5.318396 4.156154 3.786678 37 H 4.560056 4.568751 4.300783 5.513560 5.517196 38 H 3.949288 2.842457 4.895570 4.994731 4.151019 39 H 3.343304 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637976 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353315 4.695442 7.065963 4.017535 5.210521 43 H 7.544097 8.250251 2.210294 8.889744 9.512437 44 H 5.393300 4.648487 8.085408 5.858488 5.160682 45 H 9.206256 9.448580 2.733140 10.574172 10.794227 46 H 7.338486 6.552899 2.660272 8.577190 7.901438 47 H 11.206779 11.074435 4.640910 12.568384 12.452181 48 H 9.750487 8.750921 4.615154 10.960845 10.063867 21 22 23 24 25 21 C 0.000000 22 C 6.794420 0.000000 23 C 4.761437 8.801053 0.000000 24 C 7.896521 2.531826 9.738162 0.000000 25 C 2.087154 7.657217 5.202266 8.122717 0.000000 26 C 8.912064 3.017855 11.033333 1.399103 9.211217 27 C 8.141781 3.764941 9.692270 1.398723 8.032260 28 C 9.995439 4.397585 12.129769 2.417553 10.092162 29 C 9.312793 4.943827 10.918462 2.418304 9.024397 30 C 10.181307 5.202190 12.082168 2.792497 10.010688 31 C 11.436599 6.605410 13.347091 4.219186 11.124036 32 H 4.767345 4.221306 4.829485 5.677520 5.908321 33 H 3.238308 3.780998 6.088313 4.662190 3.880042 34 H 2.642331 4.406380 5.187464 5.937640 4.126722 35 H 6.316110 4.846488 5.701574 4.826159 6.494173 36 H 5.972452 5.788612 4.296655 6.344200 6.424802 37 H 6.863816 4.692740 5.909571 5.329485 7.510079 38 H 3.744415 5.590440 5.040293 5.599658 3.221452 39 H 4.668033 7.182961 3.362981 7.318972 4.213238 40 H 4.590017 8.502957 2.156412 9.959697 5.817720 41 H 5.635116 9.354000 2.137026 9.740807 5.273941 42 H 1.077114 6.822418 4.895912 8.238604 3.143566 43 H 7.510386 1.076282 9.768414 2.937890 8.441061 44 H 3.128030 8.504424 5.727310 8.732721 1.077061 45 H 9.000447 2.719284 11.276691 2.156617 9.517819 46 H 7.565594 4.027280 8.792245 2.139469 7.354138 47 H 10.826338 5.055450 13.115517 3.397027 10.980778 48 H 9.686678 5.882197 11.069708 3.398080 9.185947 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426690 32 H 6.798945 6.118282 8.060075 7.492685 8.367459 33 H 5.702912 5.016344 6.812751 6.247549 7.052046 34 H 6.926240 6.456404 8.163943 7.768409 8.540133 35 H 6.178329 4.575627 7.103822 5.757326 6.927428 36 H 7.654050 6.268877 8.694927 7.498396 8.630629 37 H 6.517160 5.458838 7.590525 6.699473 7.673546 38 H 6.893254 5.305112 7.759367 6.383491 7.540670 39 H 8.694849 6.926531 9.576436 7.997212 9.270030 40 H 11.122626 10.213100 12.353229 11.537709 12.547853 41 H 11.112815 9.388826 12.037328 10.458803 11.743693 42 H 9.189182 8.637862 10.351431 9.863954 10.662942 43 H 2.908254 4.307752 4.241242 5.305486 5.281393 44 H 9.824024 8.502826 10.603643 9.387302 10.406497 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370320 3.318740 0.000000 34 H 9.910131 2.561285 1.772633 0.000000 35 H 8.162877 3.051399 4.246084 4.686576 0.000000 36 H 9.899817 2.502468 4.719876 4.512882 1.770736 37 H 8.970869 2.478178 4.894822 4.821650 1.768291 38 H 8.713542 4.021779 2.544966 3.482256 3.454439 39 H 10.416541 4.278555 4.487976 4.651807 3.448761 40 H 13.901123 4.516160 6.118426 4.701614 6.455983 41 H 12.881672 5.766116 6.551621 6.204150 5.486875 42 H 11.964209 4.685925 3.630315 2.540547 6.708149 43 H 6.614303 5.154665 4.596276 5.166268 5.904621 44 H 11.432597 6.842592 4.767229 5.174700 7.102949 45 H 4.570281 6.834512 5.858910 6.894078 6.664679 46 H 4.584587 5.546181 4.578770 5.999475 3.685715 47 H 2.667729 8.937564 7.673791 8.976770 8.131343 48 H 2.667348 8.015277 6.767163 8.330966 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935392 4.792732 0.000000 39 H 3.061808 4.609111 2.381026 0.000000 40 H 4.977618 6.181687 5.966467 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206931 6.988940 4.556935 5.337540 4.233905 43 H 6.830302 5.665762 6.565526 8.234419 9.341190 44 H 7.102128 8.264603 3.738329 4.569020 6.585346 45 H 7.989603 6.769733 7.381921 9.192474 11.158724 46 H 5.410880 4.803045 4.450069 5.924901 9.460811 47 H 9.690197 8.521543 8.767026 10.624910 13.251739 48 H 7.718292 7.075630 6.509058 7.981474 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392878 7.468914 0.000000 44 H 5.468207 4.156292 9.291947 0.000000 45 H 11.550360 9.158296 2.244301 10.207733 0.000000 46 H 8.378530 8.120857 4.776524 7.797341 4.282076 47 H 13.082079 11.137505 4.688807 11.499841 2.448288 48 H 10.402332 10.322853 6.323705 9.440851 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006136040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607974547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3414 1351. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000689 -0.000003250 -0.000002052 2 9 0.000000404 -0.000003330 -0.000000839 3 9 0.000000112 0.000000013 -0.000000525 4 8 -0.000000251 0.000001381 0.000000618 5 7 -0.000000592 -0.000001672 0.000002950 6 7 0.000000234 0.000000117 -0.000001463 7 7 -0.000000838 -0.000000253 0.000004040 8 7 -0.000000998 -0.000002137 0.000005097 9 7 -0.000000381 0.000004828 0.000000361 10 6 0.000000024 -0.000000299 0.000000068 11 6 0.000000436 -0.000000588 -0.000001822 12 6 -0.000000202 -0.000001761 0.000001348 13 6 0.000000031 -0.000000229 -0.000000116 14 6 0.000000602 0.000001014 -0.000003078 15 6 0.000000433 -0.000001043 -0.000001696 16 6 0.000000235 -0.000001724 -0.000000581 17 6 -0.000000092 0.000001402 0.000000182 18 6 0.000000329 -0.000000652 -0.000001296 19 6 0.000000291 -0.000001697 -0.000000678 20 6 -0.000000115 0.000001505 -0.000000002 21 6 -0.000000469 -0.000003014 0.000003660 22 6 0.000000473 -0.000002517 -0.000001598 23 6 0.000000068 -0.000000070 -0.000000362 24 6 0.000000176 0.000000498 -0.000001034 25 6 -0.000001068 -0.000000539 0.000005128 26 6 0.000000322 -0.000000190 -0.000001010 27 6 0.000000006 0.000002360 -0.000000657 28 6 0.000000121 0.000000928 -0.000000796 29 6 -0.000000104 0.000003464 -0.000000173 30 6 -0.000000092 0.000002747 -0.000000282 31 6 -0.000000441 0.000003843 0.000000154 32 1 0.000000654 -0.000001805 -0.000002395 33 1 -0.000000268 -0.000001642 0.000001647 34 1 0.000000054 -0.000003143 0.000000752 35 1 0.000000417 0.000002199 -0.000002595 36 1 0.000000602 0.000001331 -0.000003190 37 1 0.000000911 0.000000720 -0.000004427 38 1 -0.000000500 0.000001423 0.000001894 39 1 -0.000000275 0.000002606 0.000000461 40 1 0.000000418 -0.000002914 -0.000001020 41 1 -0.000000241 0.000002765 0.000000226 42 1 -0.000000391 -0.000004178 0.000003072 43 1 0.000000604 -0.000003407 -0.000001679 44 1 -0.000001381 0.000000450 0.000006198 45 1 0.000000389 -0.000001630 -0.000001324 46 1 -0.000000086 0.000002875 -0.000000544 47 1 0.000000103 0.000000344 -0.000000725 48 1 -0.000000357 0.000004872 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 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 0.000000159 RMS 0.000000026 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -5.55D-11 DEPred=-2.43D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.39428912D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 -0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 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D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.407691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564368 2.599756 2 9 0 -3.557554 -0.955298 1.729929 3 9 0 -6.923239 -0.957201 -1.512710 4 8 0 -0.782801 0.323095 -1.210242 5 7 0 -2.190554 1.985940 0.815594 6 7 0 1.565210 -1.041310 0.233674 7 7 0 -1.982725 2.729266 -0.292255 8 7 0 -3.806393 3.454609 0.811064 9 7 0 8.667093 0.760893 -1.745560 10 6 0 -1.503990 -0.181538 -0.113305 11 6 0 -0.863007 -1.542942 0.272754 12 6 0 -1.380973 0.814015 1.059726 13 6 0 -2.968601 -0.394069 -0.487072 14 6 0 -0.774514 -2.470678 -0.935634 15 6 0 0.493458 -1.360917 0.887030 16 6 0 -3.929610 -0.773155 0.442978 17 6 0 -3.407204 -0.213273 -1.795956 18 6 0 2.658376 -0.932552 1.061922 19 6 0 -5.260544 -0.969101 0.133822 20 6 0 -4.733940 -0.399388 -2.159474 21 6 0 -3.286358 2.421596 1.449603 22 6 0 2.399054 -1.179717 2.382780 23 6 0 -5.637130 -0.774510 -1.182903 24 6 0 3.955788 -0.572923 0.480537 25 6 0 -2.976781 3.597028 -0.247080 26 6 0 5.120967 -0.528592 1.253763 27 6 0 4.037069 -0.265600 -0.881584 28 6 0 6.333043 -0.185214 0.687653 29 6 0 5.244446 0.078399 -1.459394 30 6 0 6.401140 0.120771 -0.675785 31 6 0 7.651166 0.474081 -1.265741 32 1 0 -1.516320 -1.984643 1.025809 33 1 0 -0.338654 1.115821 1.145262 34 1 0 -1.705265 0.377025 1.998951 35 1 0 -0.101529 -2.047652 -1.677048 36 1 0 -1.756194 -2.607072 -1.386117 37 1 0 -0.393821 -3.444344 -0.632695 38 1 0 -1.026850 1.259202 -1.300690 39 1 0 -2.679458 0.074647 -2.539643 40 1 0 -5.971754 -1.258831 0.891603 41 1 0 -5.066901 -0.258261 -3.176695 42 1 0 -3.653785 1.967943 2.354795 43 1 0 3.073768 -1.158450 3.221047 44 1 0 -3.098795 4.356364 -1.001124 45 1 0 5.086008 -0.768588 2.306822 46 1 0 3.137348 -0.299959 -1.477262 47 1 0 7.227832 -0.154631 1.292048 48 1 0 5.298334 0.314900 -2.512169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433344 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941218 3.369804 6.039982 2.975035 0.000000 6 N 2.557699 5.337499 8.666643 3.075654 4.858873 7 N 5.852266 4.488355 6.283966 2.841158 1.350206 8 N 7.008609 4.511487 5.880367 4.799392 2.183562 9 N 9.328481 12.824443 15.686443 9.475164 11.222689 10 C 3.786650 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543384 2.883946 6.361709 2.398242 1.445140 13 C 4.970099 2.361554 4.124101 2.411435 2.822541 14 C 3.954061 4.140884 6.358494 2.807249 4.993337 15 C 1.743266 4.157608 7.805711 2.977127 4.290743 16 C 5.210181 1.351978 3.580559 3.719853 3.282646 17 C 6.197017 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251763 9.921526 4.310578 5.664839 19 C 6.520941 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583627 21 C 5.785902 3.399345 5.780871 4.212634 1.338861 22 C 1.710312 5.996479 10.105914 5.029160 5.791542 23 C 7.462321 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626107 11.066794 5.110363 6.666151 25 C 6.972024 4.996953 6.157706 4.057076 2.083995 26 C 4.692373 8.702043 12.365273 6.453772 7.744237 27 C 4.963141 8.060645 11.000227 4.866799 6.836164 28 C 6.063411 9.975134 13.459814 7.382115 8.796704 29 C 6.277318 9.418892 12.211792 6.037356 8.005843 30 C 6.748412 10.301504 13.394086 7.206635 8.917414 31 C 8.171193 11.689850 14.646598 8.435501 10.172371 32 H 2.788439 2.392065 6.060898 3.296002 4.032904 33 H 3.236827 3.872039 7.397228 2.524694 2.072516 34 H 3.184700 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974418 6.910268 2.510474 5.181424 36 H 4.820696 3.960177 5.425537 3.092620 5.111943 37 H 3.909467 4.667607 7.042273 3.831248 5.900320 38 H 5.131438 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938972 2.573574 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749572 5.408160 42 H 5.648174 2.990828 5.848366 4.863904 2.123795 43 H 2.442502 6.799937 11.062961 6.058417 6.586841 44 H 7.925249 5.990231 6.566739 4.655622 3.121583 45 H 4.421345 8.664804 12.603428 6.928522 7.922092 46 H 4.892422 7.452332 10.082095 3.978325 6.234506 47 H 6.760323 10.823925 14.448653 8.405945 9.670318 48 H 7.097915 9.901290 12.328179 6.218945 8.363601 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589601 10.927269 13.014618 0.000000 10 C 3.206181 2.955332 4.401940 10.344243 0.000000 11 C 2.479798 4.452501 5.824845 10.010197 1.553488 12 C 3.578350 2.420361 3.594055 10.432453 1.543457 13 C 4.636145 3.281025 4.147213 11.760404 1.526419 14 C 2.980718 5.377094 6.881299 10.012141 2.539395 15 C 1.295252 4.924611 6.456298 8.845390 2.526145 16 C 5.505339 4.074050 4.245546 12.877108 2.557947 17 C 5.434146 3.598443 4.517661 12.113636 2.540579 18 C 1.375804 6.064860 7.816864 6.845027 4.389815 19 C 6.826866 4.960198 4.705574 14.159944 3.846170 20 C 6.768938 4.565542 4.953558 13.457536 3.829731 21 C 6.083414 2.197314 1.321092 12.484069 3.520770 22 C 2.309352 6.452592 7.902837 7.752256 4.739257 23 C 7.345174 5.140465 5.021251 14.397390 4.310279 24 C 2.448507 6.838684 8.751098 5.378752 5.505907 25 C 6.509608 1.320303 1.352112 12.077620 4.057655 26 C 3.734551 7.966571 9.785685 4.820137 6.773433 27 C 2.820570 6.749404 8.844485 4.820504 5.594699 28 C 4.865309 8.866026 10.773658 3.501919 7.877858 29 C 4.202024 7.785969 9.923279 3.501742 6.886285 30 C 5.056062 8.788659 10.840614 2.586256 7.930880 31 C 6.448528 9.942102 12.019664 1.159566 9.250667 32 H 3.318611 4.916886 5.905592 10.905061 2.132820 33 H 3.018097 2.715259 4.196050 9.465004 2.150613 34 H 3.977925 3.295398 3.911182 11.034243 2.194112 35 H 2.727930 5.317471 7.084602 9.207679 2.809728 36 H 4.013360 5.452005 6.765715 10.959803 2.750795 37 H 3.219156 6.383884 7.831069 10.051002 3.485419 38 H 3.790172 2.022802 4.123733 9.716931 1.926986 39 H 5.191710 3.547280 4.890947 11.394986 2.708223 40 H 7.568752 5.763574 5.187658 15.010987 4.704393 41 H 7.498579 5.172761 5.592540 13.845917 4.699424 42 H 6.386914 3.221634 2.148621 13.041239 3.915789 43 H 3.348711 7.281878 8.626990 7.722458 5.747011 44 H 7.239652 2.096558 2.144267 12.325490 4.891235 45 H 4.094916 8.304045 9.957282 5.620079 7.044836 46 H 2.438958 6.065938 8.218805 5.636973 4.839052 47 H 5.828519 9.780656 11.619469 3.483780 8.844233 48 H 4.828578 7.985674 10.188115 3.483552 7.229980 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838852 4.483991 17 C 3.538435 3.649089 1.392206 3.573107 4.871413 18 C 3.659987 4.400778 5.861077 4.259201 2.213810 19 C 4.436995 4.368967 2.443190 4.850045 5.816303 20 C 4.712491 4.803955 2.431744 4.633043 6.126289 21 C 4.793242 2.523255 3.432150 5.994420 5.376886 22 C 3.901946 4.473705 6.137182 4.769694 2.429279 23 C 5.049919 5.066327 2.783876 5.155887 6.497123 24 C 4.919847 5.544373 6.993955 5.289874 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157109 26 C 6.148108 6.641948 8.275851 6.581934 4.716047 27 C 5.193732 5.855718 7.017945 5.293073 4.109124 28 C 7.334760 7.787358 9.377856 7.640404 5.960100 29 C 6.552104 7.126239 8.283887 6.557438 5.490831 30 C 7.512356 8.003366 9.385772 7.633684 6.287964 31 C 8.884059 9.332893 10.683607 8.931554 7.696391 32 H 1.090417 2.802134 2.632082 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169302 2.625514 34 H 2.715773 1.085481 2.893253 4.193745 3.015160 35 H 2.153209 4.161255 3.517169 1.086993 2.720315 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727177 38 H 3.217853 2.427995 2.676877 3.756188 3.736640 39 H 3.718288 3.897202 2.125170 3.560947 4.885727 40 H 5.153929 5.039863 3.415770 5.640804 6.466019 41 H 5.587650 5.716914 3.413998 5.323696 6.974763 42 H 4.944659 2.859096 3.758295 6.230448 5.516817 43 H 4.933403 5.329788 7.130543 5.814569 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334653 6.773605 8.533629 6.910596 4.843364 46 H 4.539868 5.300233 6.186432 4.506445 3.702116 47 H 8.272124 8.666243 10.353252 8.623466 6.853536 48 H 7.012096 7.590829 8.540835 6.864721 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743597 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410792 4.182200 6.836701 4.138299 4.804049 22 C 6.631750 7.218620 1.368577 7.985713 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888029 7.715272 1.466499 9.231356 9.083564 25 C 4.525767 4.135538 7.347489 5.119589 4.766151 26 C 9.090112 9.062556 2.502867 10.451033 10.430057 27 C 8.091975 7.500402 2.474437 9.379316 8.864621 28 C 10.282392 10.051942 3.768524 11.633249 11.429354 29 C 9.407841 8.663106 3.750576 10.676629 10.014319 30 C 10.429531 9.877752 4.258802 11.740449 11.245528 31 C 11.772412 11.092391 5.685472 13.067280 12.447995 32 H 2.762492 3.830868 4.305379 3.980726 4.797097 33 H 4.117814 4.453454 3.631111 5.440120 5.704005 34 H 2.948165 4.200758 4.651277 4.234474 5.202709 35 H 4.557746 3.782403 4.045057 5.572966 4.940520 36 H 3.381209 2.936678 5.318396 4.156156 3.786677 37 H 4.560058 4.568750 4.300782 5.513562 5.517195 38 H 3.949287 2.842456 4.895571 4.994729 4.151018 39 H 3.343304 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637975 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391506 1.079593 42 H 3.353318 4.695448 7.065959 4.017539 5.210529 43 H 7.544098 8.250253 2.210294 8.889745 9.512438 44 H 5.393297 4.648490 8.085408 5.858485 5.160684 45 H 9.206264 9.448588 2.733140 10.574179 10.794234 46 H 7.338469 6.552881 2.660271 8.577175 7.901423 47 H 11.206783 11.074439 4.640910 12.568388 12.452184 48 H 9.750472 8.750904 4.615154 10.960831 10.063852 21 22 23 24 25 21 C 0.000000 22 C 6.794423 0.000000 23 C 4.761441 8.801054 0.000000 24 C 7.896513 2.531827 9.738159 0.000000 25 C 2.087154 7.657223 5.202266 8.122711 0.000000 26 C 8.912075 3.017856 11.033335 1.399102 9.211233 27 C 8.141747 3.764940 9.692261 1.398723 8.032222 28 C 9.995445 4.397586 12.129770 2.417553 10.092171 29 C 9.312758 4.943826 10.918453 2.418304 9.024358 30 C 10.181291 5.202190 12.082163 2.792497 10.010672 31 C 11.436580 6.605410 13.347085 4.219186 11.124016 32 H 4.767346 4.221306 4.829484 5.677520 5.908320 33 H 3.238307 3.781003 6.088313 4.662183 3.880042 34 H 2.642331 4.406382 5.187465 5.937634 4.126722 35 H 6.316111 4.846486 5.701574 4.826160 6.494174 36 H 5.972455 5.788610 4.296655 6.344201 6.424803 37 H 6.863818 4.692736 5.909572 5.329487 7.510080 38 H 3.744416 5.590446 5.040292 5.599654 3.221453 39 H 4.668039 7.182963 3.362981 7.318970 4.213243 40 H 4.590018 8.502957 2.156412 9.959695 5.817717 41 H 5.635123 9.354001 2.137026 9.740805 5.273945 42 H 1.077114 6.822419 4.895918 8.238595 3.143566 43 H 7.510389 1.076282 9.768415 2.937890 8.441068 44 H 3.128030 8.504430 5.727309 8.732716 1.077061 45 H 9.000478 2.719287 11.276698 2.156617 9.517856 46 H 7.565541 4.027278 8.792231 2.139469 7.354076 47 H 10.826355 5.055452 13.115521 3.397027 10.980801 48 H 9.686627 5.882196 11.069695 3.398080 9.185887 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060074 7.492685 8.367458 33 H 5.702923 5.016312 6.812756 6.247519 7.052032 34 H 6.926247 6.456381 8.163946 7.768385 8.540122 35 H 6.178322 4.575639 7.103817 5.757336 6.927430 36 H 7.654044 6.268887 8.694922 7.498405 8.630631 37 H 6.517148 5.458859 7.590517 6.699492 7.673551 38 H 6.893265 5.305087 7.759374 6.383466 7.540661 39 H 8.694853 6.926519 9.576437 7.997200 9.270024 40 H 11.122629 10.213091 12.353230 11.537699 12.547848 41 H 11.112818 9.388817 12.037328 10.458793 11.743687 42 H 9.189192 8.637830 10.351434 9.863921 10.662925 43 H 2.908256 4.307750 4.241244 5.305485 5.281393 44 H 9.824042 8.502788 10.603654 9.387261 10.406481 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370305 3.318741 0.000000 34 H 9.910118 2.561285 1.772633 0.000000 35 H 8.162879 3.051399 4.246083 4.686575 0.000000 36 H 9.899819 2.502468 4.719876 4.512883 1.770736 37 H 8.970876 2.478178 4.894821 4.821649 1.768291 38 H 8.713530 4.021779 2.544966 3.482257 3.454438 39 H 10.416533 4.278553 4.487976 4.651808 3.448759 40 H 13.901117 4.516160 6.118425 4.701613 6.455985 41 H 12.881666 5.766114 6.551621 6.204152 5.486874 42 H 11.964190 4.685926 3.630313 2.540547 6.708150 43 H 6.614303 5.154665 4.596283 5.166271 5.904619 44 H 11.432577 6.842592 4.767229 5.174700 7.102950 45 H 4.570281 6.834509 5.858939 6.894099 6.664665 46 H 4.584586 5.546183 4.578718 5.999438 3.685739 47 H 2.667728 8.937562 7.673806 8.976780 8.131334 48 H 2.667347 8.015278 6.767120 8.330934 5.952949 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935392 4.792732 0.000000 39 H 3.061806 4.609109 2.381026 0.000000 40 H 4.977621 6.181690 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206934 6.988942 4.556937 5.337547 4.233908 43 H 6.830300 5.665757 6.565532 8.234421 9.341191 44 H 7.102129 8.264603 3.738330 4.569025 6.585342 45 H 7.989590 6.769708 7.381944 9.192482 11.158731 46 H 5.410899 4.803082 4.450023 5.924881 9.460797 47 H 9.690188 8.521527 8.767039 10.624914 13.251742 48 H 7.718307 7.075659 6.509020 7.981455 11.877591 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392880 7.468915 0.000000 44 H 5.468210 4.156292 9.291955 0.000000 45 H 11.550366 9.158323 2.244307 10.207773 0.000000 46 H 8.378516 8.120808 4.776521 7.797277 4.282076 47 H 13.082082 11.137519 4.688810 11.499866 2.448289 48 H 10.402318 10.322806 6.323703 9.440786 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008875466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610713980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2647 3. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000747 -0.000003312 -0.000002144 2 9 0.000000412 -0.000003354 -0.000000754 3 9 0.000000102 0.000000004 -0.000000513 4 8 -0.000000228 0.000001377 0.000000659 5 7 -0.000000298 -0.000001705 0.000002811 6 7 0.000000315 0.000000131 -0.000001522 7 7 -0.000000923 -0.000000133 0.000003970 8 7 -0.000001018 -0.000002135 0.000004940 9 7 -0.000000293 0.000004851 0.000000318 10 6 -0.000000028 -0.000000307 -0.000000026 11 6 0.000000458 -0.000000556 -0.000001828 12 6 -0.000000198 -0.000001843 0.000001309 13 6 0.000000026 -0.000000199 -0.000000231 14 6 0.000000595 0.000000995 -0.000003105 15 6 0.000000211 -0.000001072 -0.000001559 16 6 0.000000274 -0.000001716 -0.000000616 17 6 -0.000000123 0.000001393 0.000000221 18 6 0.000000534 -0.000000686 -0.000001113 19 6 0.000000250 -0.000001722 -0.000000625 20 6 -0.000000063 0.000001513 0.000000044 21 6 -0.000000704 -0.000002827 0.000003719 22 6 0.000000471 -0.000002416 -0.000001708 23 6 0.000000082 -0.000000035 -0.000000499 24 6 0.000000162 0.000000471 -0.000000944 25 6 -0.000001007 -0.000000621 0.000005293 26 6 0.000000296 -0.000000163 -0.000001043 27 6 -0.000000025 0.000002326 -0.000000642 28 6 0.000000080 0.000000953 -0.000000801 29 6 -0.000000039 0.000003444 -0.000000194 30 6 0.000000026 0.000002766 -0.000000300 31 6 -0.000000636 0.000003791 0.000000242 32 1 0.000000656 -0.000001811 -0.000002398 33 1 -0.000000249 -0.000001621 0.000001653 34 1 0.000000042 -0.000003171 0.000000810 35 1 0.000000421 0.000002199 -0.000002593 36 1 0.000000609 0.000001339 -0.000003180 37 1 0.000000908 0.000000724 -0.000004419 38 1 -0.000000506 0.000001427 0.000001916 39 1 -0.000000308 0.000002597 0.000000490 40 1 0.000000392 -0.000002926 -0.000001003 41 1 -0.000000240 0.000002765 0.000000249 42 1 -0.000000400 -0.000004220 0.000003158 43 1 0.000000578 -0.000003393 -0.000001715 44 1 -0.000001373 0.000000407 0.000006239 45 1 0.000000384 -0.000001580 -0.000001344 46 1 -0.000000090 0.000002837 -0.000000572 47 1 0.000000080 0.000000385 -0.000000720 48 1 -0.000000362 0.000004831 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 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 0.000000279 RMS 0.000000055 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 5.41D-11 DEPred=-4.41D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.98049370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.211422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564367 2.599738 2 9 0 -3.557550 -0.955331 1.729920 3 9 0 -6.923243 -0.957191 -1.512710 4 8 0 -0.782807 0.323119 -1.210237 5 7 0 -2.190562 1.985934 0.815622 6 7 0 1.565214 -1.041311 0.233658 7 7 0 -1.982733 2.729277 -0.292216 8 7 0 -3.806413 3.454591 0.811103 9 7 0 8.667117 0.760849 -1.745554 10 6 0 -1.503994 -0.181530 -0.113307 11 6 0 -0.863005 -1.542938 0.272733 12 6 0 -1.380978 0.814007 1.059738 13 6 0 -2.968604 -0.394061 -0.487073 14 6 0 -0.774509 -2.470656 -0.935668 15 6 0 0.493460 -1.360917 0.887011 16 6 0 -3.929609 -0.773168 0.442973 17 6 0 -3.407213 -0.213243 -1.795952 18 6 0 2.658377 -0.932548 1.061910 19 6 0 -5.260543 -0.969114 0.133817 20 6 0 -4.733949 -0.399357 -2.159470 21 6 0 -3.286373 2.421574 1.449632 22 6 0 2.399050 -1.179709 2.382767 23 6 0 -5.637135 -0.774501 -1.182904 24 6 0 3.955793 -0.572924 0.480529 25 6 0 -2.976796 3.597031 -0.247034 26 6 0 5.120948 -0.528477 1.253786 27 6 0 4.037105 -0.265725 -0.881618 28 6 0 6.333029 -0.185110 0.687680 29 6 0 5.244487 0.078262 -1.459425 30 6 0 6.401156 0.120748 -0.675785 31 6 0 7.651187 0.474046 -1.265737 32 1 0 -1.516315 -1.984652 1.025782 33 1 0 -0.338660 1.115815 1.145277 34 1 0 -1.705268 0.377004 1.998957 35 1 0 -0.101524 -2.047619 -1.677075 36 1 0 -1.756188 -2.607044 -1.386155 37 1 0 -0.393816 -3.444326 -0.632743 38 1 0 -1.026857 1.259227 -1.300671 39 1 0 -2.679470 0.074693 -2.539637 40 1 0 -5.971750 -1.258860 0.891595 41 1 0 -5.066914 -0.258212 -3.176688 42 1 0 -3.653800 1.967906 2.354816 43 1 0 3.073761 -1.158447 3.221036 44 1 0 -3.098811 4.356376 -1.001068 45 1 0 5.085965 -0.768364 2.306868 46 1 0 3.137403 -0.300171 -1.477320 47 1 0 7.227797 -0.154435 1.292099 48 1 0 5.298397 0.314665 -2.512220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724078 4.673600 0.000000 4 O 4.518631 4.240065 6.279780 0.000000 5 N 4.941199 3.369813 6.039983 2.975035 0.000000 6 N 2.557699 5.337500 8.666648 3.075664 4.858884 7 N 5.852247 4.488365 6.283971 2.841158 1.350206 8 N 7.008591 4.511493 5.880353 4.799387 2.183563 9 N 9.328481 12.824456 15.686466 9.475191 11.222729 10 C 3.786641 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543367 2.883950 6.361708 2.398242 1.445140 13 C 4.970091 2.361554 4.124101 2.411436 2.822542 14 C 3.954068 4.140880 6.358497 2.807247 4.993338 15 C 1.743265 4.157604 7.805712 2.977127 4.290743 16 C 5.210170 1.351978 3.580559 3.719854 3.282651 17 C 6.197011 3.606254 3.605018 2.741943 3.624492 18 C 2.533469 6.251760 9.921529 4.310581 5.664840 19 C 6.520931 2.334078 2.340035 4.850409 4.315317 20 C 7.351548 4.101265 2.349997 4.127291 4.583624 21 C 5.785885 3.399351 5.780860 4.212630 1.338862 22 C 1.710311 5.996468 10.105909 5.029154 5.791526 23 C 7.462314 3.583562 1.340232 4.976948 4.846955 24 C 3.971400 7.626108 11.066801 5.110373 6.666162 25 C 6.972005 4.996961 6.157704 4.057073 2.083995 26 C 4.692371 8.702025 12.365267 6.453755 7.744186 27 C 4.963145 8.060674 11.000256 4.866855 6.836258 28 C 6.063409 9.975122 13.459813 7.382107 8.796670 29 C 6.277320 9.418921 12.211824 6.037410 8.005935 30 C 6.748413 10.301513 13.394103 7.206658 8.917445 31 C 8.171194 11.689861 14.646619 8.435527 10.172408 32 H 2.788440 2.392060 6.060898 3.296001 4.032906 33 H 3.236808 3.872041 7.397228 2.524694 2.072516 34 H 3.184683 2.297487 6.429552 3.339575 2.055346 35 H 4.386823 4.974417 6.910275 2.510475 5.181426 36 H 4.820702 3.960174 5.425540 3.092615 5.111942 37 H 3.909481 4.667600 7.042273 3.831247 5.900321 38 H 5.131424 4.526937 6.302765 0.971616 2.522104 39 H 6.390509 4.478961 4.486533 2.329452 3.892253 40 H 6.938962 2.573574 2.603271 5.817687 4.983157 41 H 8.298898 5.180632 2.589084 4.749573 5.408155 42 H 5.648159 2.990832 5.848351 4.863900 2.123796 43 H 2.442501 6.799924 11.062954 6.058411 6.586824 44 H 7.925230 5.990240 6.566739 4.655619 3.121582 45 H 4.421342 8.664767 12.603409 6.928482 7.921984 46 H 4.892428 7.452383 10.082139 3.978426 6.234667 47 H 6.760320 10.823901 14.448644 8.405922 9.670248 48 H 7.097919 9.901335 12.328225 6.219026 8.363742 6 7 8 9 10 6 N 0.000000 7 N 5.204018 0.000000 8 N 7.028581 2.251488 0.000000 9 N 7.589604 10.927315 13.014672 0.000000 10 C 3.206189 2.955334 4.401936 10.344265 0.000000 11 C 2.479799 4.452502 5.824842 10.010202 1.553488 12 C 3.578361 2.420361 3.594055 10.432483 1.543457 13 C 4.636151 3.281030 4.147204 11.760426 1.526419 14 C 2.980714 5.377095 6.881294 10.012135 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505343 4.074058 4.245543 12.877126 2.557947 17 C 5.434155 3.598443 4.517643 12.113663 2.540580 18 C 1.375804 6.064860 7.816867 6.845028 4.389817 19 C 6.826870 4.960206 4.705569 14.159963 3.846170 20 C 6.768945 4.565543 4.953538 13.457562 3.829731 21 C 6.083425 2.197314 1.321092 12.484115 3.520767 22 C 2.309352 6.452575 7.902824 7.752256 4.739250 23 C 7.345180 5.140471 5.021237 14.397413 4.310279 24 C 2.448509 6.838695 8.751113 5.378752 5.505915 25 C 6.509619 1.320303 1.352112 12.077674 4.057653 26 C 3.734555 7.966515 9.785630 4.820137 6.773416 27 C 2.820570 6.749509 8.844592 4.820504 5.594744 28 C 4.865313 8.865988 10.773622 3.501919 7.877850 29 C 4.202025 7.786075 9.923390 3.501742 6.886328 30 C 5.056065 8.788694 10.840655 2.586255 7.930898 31 C 6.448531 9.942144 12.019713 1.159567 9.250687 32 H 3.318611 4.916889 5.905590 10.905062 2.132821 33 H 3.018108 2.715257 4.196052 9.465037 2.150614 34 H 3.977933 3.295398 3.911182 11.034268 2.194112 35 H 2.727925 5.317473 7.084599 9.207673 2.809730 36 H 4.013356 5.452004 6.765706 10.959798 2.750793 37 H 3.219150 6.383885 7.831063 10.050987 3.485419 38 H 3.790181 2.022802 4.123729 9.716966 1.926986 39 H 5.191721 3.547275 4.890926 11.395017 2.708223 40 H 7.568754 5.763585 5.187657 15.011003 4.704393 41 H 7.498588 5.172760 5.592517 13.845947 4.699424 42 H 6.386925 3.221634 2.148621 13.041281 3.915785 43 H 3.348711 7.281859 8.626975 7.722457 5.747004 44 H 7.239662 2.096557 2.144267 12.325548 4.891233 45 H 4.094922 8.303929 9.957161 5.620077 7.044798 46 H 2.438956 6.066121 8.218983 5.636972 4.839129 47 H 5.828524 9.780578 11.619389 3.483780 8.844211 48 H 4.828578 7.985839 10.188286 3.483552 7.230043 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838851 4.483989 17 C 3.538438 3.649087 1.392205 3.573113 4.871416 18 C 3.659987 4.400779 5.861079 4.259202 2.213811 19 C 4.436994 4.368967 2.443190 4.850045 5.816301 20 C 4.712494 4.803953 2.431744 4.633048 6.126291 21 C 4.793240 2.523255 3.432143 5.994417 5.376886 22 C 3.901945 4.473692 6.137177 4.769699 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497124 24 C 4.919849 5.544383 6.993963 5.289873 3.574061 25 C 5.581895 3.464030 3.998312 6.491619 6.157108 26 C 6.148112 6.641909 8.275839 6.581959 4.716050 27 C 5.193734 5.855792 7.017984 5.293040 4.109126 28 C 7.334765 7.787334 9.377851 7.640424 5.960102 29 C 6.552107 7.126309 8.283926 6.557409 5.490834 30 C 7.512361 8.003390 9.385789 7.633680 6.287967 31 C 8.884063 9.332921 10.683627 8.931549 7.696393 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625514 34 H 2.715775 1.085481 2.893252 4.193746 3.015161 35 H 2.153209 4.161256 3.517173 1.086993 2.720314 36 H 2.163795 4.222175 2.678730 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727179 38 H 3.217852 2.427993 2.676880 3.756187 3.736639 39 H 3.718292 3.897199 2.125170 3.560954 4.885731 40 H 5.153928 5.039865 3.415770 5.640803 6.466017 41 H 5.587654 5.716911 3.413998 5.323703 6.974766 42 H 4.944657 2.859096 3.758287 6.230445 5.516817 43 H 4.933402 5.329774 7.130536 5.814574 3.485201 44 H 6.436094 4.443675 4.779937 7.212145 7.011183 45 H 6.334660 6.773522 8.533599 6.910644 4.843369 46 H 4.539870 5.300361 6.186496 4.506379 3.702118 47 H 8.272129 8.666192 10.353235 8.623499 6.853539 48 H 7.012098 7.590934 8.540891 6.864672 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743602 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410790 4.182186 6.836704 4.138295 4.804034 22 C 6.631742 7.218617 1.368577 7.985705 8.492381 23 C 2.357779 2.379788 8.595330 1.383275 1.382085 24 C 7.888034 7.715283 1.466499 9.231361 9.083575 25 C 4.525771 4.135528 7.347489 5.119593 4.766142 26 C 9.090098 9.062549 2.502867 10.451022 10.430052 27 C 8.092007 7.500442 2.474438 9.379346 8.864657 28 C 10.282385 10.051941 3.768524 11.633243 11.429355 29 C 9.407874 8.663148 3.750577 10.676660 10.014358 30 C 10.429545 9.877774 4.258803 11.740463 11.245550 31 C 11.772429 11.092416 5.685472 13.067297 12.448019 32 H 2.762490 3.830870 4.305379 3.980724 4.797099 33 H 4.117816 4.453453 3.631112 5.440121 5.704004 34 H 2.948165 4.200755 4.651278 4.234473 5.202707 35 H 4.557748 3.782413 4.045056 5.572969 4.940530 36 H 3.381208 2.936681 5.318397 4.156156 3.786681 37 H 4.560053 4.568754 4.300786 5.513558 5.517199 38 H 3.949290 2.842458 4.895571 4.994734 4.151020 39 H 3.343304 1.079622 6.517537 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353312 4.695433 7.065962 4.017530 5.210512 43 H 7.544089 8.250249 2.210294 8.889736 9.512434 44 H 5.393302 4.648481 8.085408 5.858490 5.160675 45 H 9.206233 9.448564 2.733141 10.574152 10.794214 46 H 7.338523 6.552944 2.660273 8.577223 7.901478 47 H 11.206764 11.074428 4.640910 12.568371 12.452176 48 H 9.750520 8.750964 4.615155 10.960877 10.063907 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761430 8.801049 0.000000 24 C 7.896527 2.531826 9.738167 0.000000 25 C 2.087154 7.657207 5.202263 8.122725 0.000000 26 C 8.912025 3.017852 11.033328 1.399103 9.211174 27 C 8.141843 3.764944 9.692293 1.398724 8.032333 28 C 9.995412 4.397583 12.129768 2.417553 10.092131 29 C 9.312856 4.943829 10.918487 2.418305 9.024473 30 C 10.181326 5.202190 12.082180 2.792498 10.010712 31 C 11.436621 6.605409 13.347105 4.219186 11.124064 32 H 4.767345 4.221306 4.829484 5.677521 5.908320 33 H 3.238309 3.780987 6.088313 4.662194 3.880042 34 H 2.642332 4.406369 5.187463 5.937642 4.126722 35 H 6.316110 4.846489 5.701581 4.826158 6.494173 36 H 5.972449 5.788615 4.296658 6.344200 6.424797 37 H 6.863814 4.692748 5.909572 5.329485 7.510077 38 H 3.744413 5.590435 5.040296 5.599665 3.221450 39 H 4.668023 7.182962 3.362981 7.318983 4.213228 40 H 4.590017 8.502950 2.156412 9.959698 5.817723 41 H 5.635105 9.353999 2.137026 9.740817 5.273932 42 H 1.077115 6.822408 4.895904 8.238609 3.143566 43 H 7.510375 1.076282 9.768409 2.937890 8.441050 44 H 3.128030 8.504414 5.727308 8.732730 1.077061 45 H 9.000367 2.719279 11.276676 2.156618 9.517731 46 H 7.565701 4.027285 8.792280 2.139469 7.354265 47 H 10.826283 5.055447 13.115509 3.397027 10.980717 48 H 9.686775 5.882199 11.069743 3.398080 9.186066 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118281 8.060078 7.492684 8.367460 33 H 5.702875 5.016400 6.812726 6.247601 7.052059 34 H 6.926211 6.456443 8.163923 7.768445 8.540141 35 H 6.178346 4.575603 7.103835 5.757306 6.927426 36 H 7.654066 6.268858 8.694940 7.498379 8.630627 37 H 6.517192 5.458800 7.590549 6.699439 7.673541 38 H 6.893231 5.305166 7.759353 6.383544 7.540689 39 H 8.694848 6.926563 9.576440 7.997247 9.270050 40 H 11.122616 10.213118 12.353222 11.537728 12.547860 41 H 11.112815 9.388853 12.037332 10.458833 11.743711 42 H 9.189145 8.637918 10.351404 9.864010 10.662958 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823980 8.502904 10.603611 9.387383 10.406523 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386991 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370335 3.318742 0.000000 34 H 9.910141 2.561287 1.772633 0.000000 35 H 8.162874 3.051399 4.246083 4.686577 0.000000 36 H 9.899814 2.502469 4.719874 4.512883 1.770736 37 H 8.970863 2.478176 4.894822 4.821650 1.768291 38 H 8.713562 4.021779 2.544964 3.482255 3.454439 39 H 10.416562 4.278556 4.487974 4.651805 3.448772 40 H 13.901132 4.516158 6.118427 4.701614 6.455986 41 H 12.881693 5.766116 6.551619 6.204149 5.486885 42 H 11.964228 4.685925 3.630316 2.540548 6.708148 43 H 6.614303 5.154664 4.596266 5.166257 5.904622 44 H 11.432628 6.842591 4.767229 5.174700 7.102948 45 H 4.570280 6.834519 5.858838 6.894021 6.664709 46 H 4.584585 5.546178 4.578869 5.999544 3.685665 47 H 2.667728 8.937568 7.673745 8.976732 8.131364 48 H 2.667347 8.015274 6.767240 8.331022 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061810 4.609116 2.381026 0.000000 40 H 4.977620 6.181684 5.966470 4.938707 0.000000 41 H 4.436656 6.201679 4.705754 2.493301 4.286134 42 H 6.206928 6.988938 4.556933 5.337531 4.233903 43 H 6.830304 5.665770 6.565520 8.234419 9.341181 44 H 7.102122 8.264600 3.738327 4.569009 6.585350 45 H 7.989633 6.769792 7.381874 9.192461 11.158703 46 H 5.410842 4.802970 4.450167 5.924951 9.460841 47 H 9.690218 8.521583 8.766995 10.624906 13.251724 48 H 7.718263 7.075573 6.509138 7.981522 11.877633 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392877 7.468902 0.000000 44 H 5.468197 4.156292 9.291937 0.000000 45 H 11.550350 9.158219 2.244289 10.207643 0.000000 46 H 8.378569 8.120953 4.776530 7.797475 4.282077 47 H 13.082077 11.137452 4.688801 11.499776 2.448287 48 H 10.402373 10.322939 6.323709 9.440980 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900781 0.0620317 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4002936335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3604774822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2037 113. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 5 cycles NFock= 5 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 0.000000592 -0.000002975 -0.000001958 2 9 0.000000405 -0.000003352 -0.000000800 3 9 0.000000059 0.000000013 -0.000000564 4 8 -0.000000254 0.000001430 0.000000591 5 7 -0.000000759 -0.000001719 0.000002959 6 7 0.000000185 0.000000229 -0.000001448 7 7 -0.000000851 -0.000000176 0.000003953 8 7 -0.000000747 -0.000002063 0.000005267 9 7 -0.000000507 0.000004788 0.000000436 10 6 -0.000000025 -0.000000282 0.000000125 11 6 0.000000522 -0.000000731 -0.000001908 12 6 -0.000000038 -0.000001849 0.000001426 13 6 0.000000065 -0.000000214 -0.000000082 14 6 0.000000578 0.000001062 -0.000003057 15 6 0.000000572 -0.000001200 -0.000001764 16 6 0.000000352 -0.000001662 -0.000000621 17 6 -0.000000136 0.000001396 0.000000148 18 6 0.000000355 -0.000000517 -0.000001311 19 6 0.000000129 -0.000001711 -0.000000759 20 6 -0.000000056 0.000001509 -0.000000003 21 6 -0.000000604 -0.000003040 0.000003662 22 6 0.000000518 -0.000002741 -0.000001659 23 6 0.000000172 -0.000000070 -0.000000279 24 6 0.000000160 0.000000526 -0.000001026 25 6 -0.000001136 -0.000000623 0.000004976 26 6 0.000000184 -0.000000219 -0.000001011 27 6 -0.000000080 0.000002314 -0.000000501 28 6 0.000000034 0.000000877 -0.000000608 29 6 -0.000000250 0.000003453 -0.000000279 30 6 -0.000000173 0.000002729 -0.000000224 31 6 0.000000040 0.000003981 -0.000000099 32 1 0.000000609 -0.000001813 -0.000002339 33 1 -0.000000237 -0.000001635 0.000001650 34 1 0.000000024 -0.000003149 0.000000776 35 1 0.000000393 0.000002194 -0.000002581 36 1 0.000000601 0.000001323 -0.000003193 37 1 0.000000916 0.000000722 -0.000004432 38 1 -0.000000496 0.000001443 0.000001869 39 1 -0.000000265 0.000002606 0.000000457 40 1 0.000000446 -0.000002911 -0.000000998 41 1 -0.000000248 0.000002758 0.000000246 42 1 -0.000000404 -0.000004207 0.000003002 43 1 0.000000605 -0.000003456 -0.000001693 44 1 -0.000001391 0.000000478 0.000006188 45 1 0.000000391 -0.000001629 -0.000001354 46 1 -0.000000087 0.000002879 -0.000000550 47 1 0.000000178 0.000000346 -0.000000703 48 1 -0.000000340 0.000004889 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 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 0.000000251 RMS 0.000000049 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -5.91D-12 DEPred=-4.21D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.58764568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67243 0.32757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 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-0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 -0.00000 0.00000 -0.00000 0.00000 -3.13960 D102 0.00737 0.00000 0.00000 -0.00000 0.00000 0.00737 D103 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D104 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D106 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00047 D107 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 -0.00000 0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 -0.00000 0.00000 -0.00000 -0.00410 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.316300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564374 2.599741 2 9 0 -3.557550 -0.955316 1.729924 3 9 0 -6.923244 -0.957191 -1.512704 4 8 0 -0.782806 0.323107 -1.210243 5 7 0 -2.190556 1.985935 0.815609 6 7 0 1.565212 -1.041311 0.233662 7 7 0 -1.982730 2.729270 -0.292235 8 7 0 -3.806396 3.454603 0.811093 9 7 0 8.667107 0.760873 -1.745551 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863006 -1.542941 0.272738 12 6 0 -1.380974 0.814009 1.059730 13 6 0 -2.968604 -0.394065 -0.487074 14 6 0 -0.774512 -2.470667 -0.935658 15 6 0 0.493458 -1.360920 0.887016 16 6 0 -3.929609 -0.773161 0.442976 17 6 0 -3.407212 -0.213256 -1.795954 18 6 0 2.658376 -0.932552 1.061914 19 6 0 -5.260544 -0.969106 0.133822 20 6 0 -4.733949 -0.399369 -2.159469 21 6 0 -3.286359 2.421586 1.449624 22 6 0 2.399050 -1.179720 2.382770 23 6 0 -5.637135 -0.774502 -1.182900 24 6 0 3.955790 -0.572924 0.480533 25 6 0 -2.976788 3.597030 -0.247052 26 6 0 5.120952 -0.528514 1.253780 27 6 0 4.037092 -0.265682 -0.881605 28 6 0 6.333031 -0.185141 0.687674 29 6 0 5.244472 0.078311 -1.459412 30 6 0 6.401149 0.120760 -0.675782 31 6 0 7.651178 0.474065 -1.265734 32 1 0 -1.516318 -1.984651 1.025789 33 1 0 -0.338655 1.115815 1.145267 34 1 0 -1.705263 0.377011 1.998952 35 1 0 -0.101527 -2.047633 -1.677068 36 1 0 -1.756192 -2.607056 -1.386144 37 1 0 -0.393819 -3.444335 -0.632729 38 1 0 -1.026856 1.259215 -1.300683 39 1 0 -2.679468 0.074672 -2.539641 40 1 0 -5.971751 -1.258844 0.891602 41 1 0 -5.066913 -0.258232 -3.176689 42 1 0 -3.653784 1.967925 2.354813 43 1 0 3.073762 -1.158460 3.221039 44 1 0 -3.098803 4.356371 -1.001090 45 1 0 5.085977 -0.768438 2.306854 46 1 0 3.137384 -0.300100 -1.477300 47 1 0 7.227806 -0.154495 1.292085 48 1 0 5.298375 0.314748 -2.512201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433333 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941207 3.369808 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666646 3.075660 4.858876 7 N 5.852257 4.488358 6.283966 2.841157 1.350206 8 N 7.008598 4.511492 5.880366 4.799392 2.183562 9 N 9.328481 12.824448 15.686460 9.475181 11.222708 10 C 3.786645 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809208 12 C 3.543375 2.883947 6.361708 2.398242 1.445140 13 C 4.970093 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977128 4.290742 16 C 5.210172 1.351978 3.580559 3.719853 3.282648 17 C 6.197013 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251759 9.921527 4.310581 5.664837 19 C 6.520933 2.334078 2.340035 4.850408 4.315314 20 C 7.351549 4.101265 2.349997 4.127291 4.583625 21 C 5.785891 3.399349 5.780870 4.212633 1.338862 22 C 1.710311 5.996469 10.105910 5.029159 5.791532 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626105 11.066799 5.110370 6.666153 25 C 6.972014 4.996956 6.157705 4.057075 2.083995 26 C 4.692372 8.702027 12.365269 6.453761 7.744198 27 C 4.963143 8.060661 11.000247 4.866836 6.836221 28 C 6.063410 9.975122 13.459813 7.382110 8.796674 29 C 6.277319 9.418909 12.211815 6.037391 8.005898 30 C 6.748412 10.301506 13.394098 7.206650 8.917428 31 C 8.171194 11.689854 14.646613 8.435518 10.172388 32 H 2.788439 2.392063 6.060897 3.296001 4.032905 33 H 3.236818 3.872040 7.397228 2.524694 2.072516 34 H 3.184689 2.297485 6.429553 3.339575 2.055346 35 H 4.386821 4.974419 6.910275 2.510474 5.181424 36 H 4.820698 3.960179 5.425542 3.092616 5.111943 37 H 3.909474 4.667605 7.042275 3.831247 5.900320 38 H 5.131433 4.526934 6.302762 0.971616 2.522105 39 H 6.390510 4.478961 4.486533 2.329451 3.892257 40 H 6.938963 2.573574 2.603272 5.817686 4.983153 41 H 8.298898 5.180632 2.589083 4.749572 5.408157 42 H 5.648162 2.990834 5.848365 4.863904 2.123796 43 H 2.442501 6.799926 11.062955 6.058417 6.586832 44 H 7.925239 5.990234 6.566738 4.655621 3.121582 45 H 4.421343 8.664775 12.603414 6.928496 7.922015 46 H 4.892426 7.452364 10.082126 3.978392 6.234608 47 H 6.760321 10.823904 14.448646 8.405930 9.670264 48 H 7.097918 9.901317 12.328212 6.218998 8.363688 6 7 8 9 10 6 N 0.000000 7 N 5.204012 0.000000 8 N 7.028573 2.251488 0.000000 9 N 7.589603 10.927294 13.014642 0.000000 10 C 3.206184 2.955332 4.401940 10.344255 0.000000 11 C 2.479799 4.452501 5.824845 10.010201 1.553488 12 C 3.578353 2.420361 3.594055 10.432466 1.543457 13 C 4.636148 3.281026 4.147213 11.760417 1.526419 14 C 2.980717 5.377093 6.881299 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845392 2.526145 16 C 5.505341 4.074052 4.245548 12.877118 2.557947 17 C 5.434152 3.598441 4.517657 12.113655 2.540579 18 C 1.375804 6.064860 7.816861 6.845027 4.389816 19 C 6.826868 4.960199 4.705576 14.159956 3.846170 20 C 6.768943 4.565540 4.953554 13.457555 3.829731 21 C 6.083417 2.197314 1.321092 12.484089 3.520770 22 C 2.309352 6.452584 7.902827 7.752256 4.739253 23 C 7.345178 5.140465 5.021249 14.397406 4.310279 24 C 2.448508 6.838689 8.751101 5.378752 5.505911 25 C 6.509612 1.320303 1.352112 12.077648 4.057655 26 C 3.734554 7.966531 9.785640 4.820137 6.773420 27 C 2.820570 6.749470 8.844549 4.820504 5.594727 28 C 4.865312 8.865997 10.773623 3.501919 7.877850 29 C 4.202025 7.786035 9.923344 3.501742 6.886312 30 C 5.056064 8.788678 10.840631 2.586256 7.930890 31 C 6.448530 9.942124 12.019685 1.159566 9.250678 32 H 3.318611 4.916887 5.905593 10.905062 2.132820 33 H 3.018099 2.715259 4.196050 9.465018 2.150614 34 H 3.977926 3.295398 3.911182 11.034252 2.194112 35 H 2.727929 5.317471 7.084603 9.207679 2.809729 36 H 4.013359 5.452003 6.765714 10.959803 2.750794 37 H 3.219155 6.383884 7.831069 10.050996 3.485419 38 H 3.790178 2.022801 4.123733 9.716953 1.926986 39 H 5.191718 3.547276 4.890942 11.395008 2.708223 40 H 7.568753 5.763577 5.187661 15.010996 4.704393 41 H 7.498585 5.172759 5.592535 13.845940 4.699424 42 H 6.386916 3.221634 2.148621 13.041254 3.915789 43 H 3.348711 7.281871 8.626979 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325522 4.891234 45 H 4.094920 8.303965 9.957192 5.620078 7.044810 46 H 2.438957 6.066056 8.218919 5.636973 4.839102 47 H 5.828522 9.780600 11.619404 3.483780 8.844216 48 H 4.828578 7.985778 10.188220 3.483552 7.230020 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065132 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633047 6.126290 21 C 4.793243 2.523255 3.432150 5.994421 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544375 6.993960 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641917 8.275842 6.581952 4.716049 27 C 5.193733 5.855762 7.017970 5.293053 4.109125 28 C 7.334763 7.787336 9.377851 7.640419 5.960101 29 C 6.552106 7.126280 8.283912 6.557421 5.490833 30 C 7.512359 8.003376 9.385783 7.633684 6.287966 31 C 8.884062 9.332905 10.683620 8.931554 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893252 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466017 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944660 2.859096 3.758296 6.230450 5.516816 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436095 4.443675 4.779938 7.212147 7.011184 45 H 6.334658 6.773545 8.533608 6.910630 4.843367 46 H 4.539869 5.300313 6.186474 4.506403 3.702117 47 H 8.272127 8.666203 10.353239 8.623490 6.853538 48 H 7.012098 7.590893 8.540872 6.864691 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743600 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410794 4.182197 6.836698 4.138300 4.804046 22 C 6.631743 7.218619 1.368577 7.985706 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888030 7.715280 1.466499 9.231358 9.083572 25 C 4.525768 4.135534 7.347487 5.119590 4.766147 26 C 9.090100 9.062552 2.502867 10.451024 10.430054 27 C 8.091995 7.500429 2.474437 9.379335 8.864647 28 C 10.282385 10.051942 3.768524 11.633243 11.429355 29 C 9.407861 8.663135 3.750577 10.676649 10.014346 30 C 10.429539 9.877767 4.258803 11.740458 11.245544 31 C 11.772421 11.092409 5.685472 13.067290 12.448012 32 H 2.762490 3.830868 4.305379 3.980724 4.797096 33 H 4.117815 4.453453 3.631108 5.440120 5.704005 34 H 2.948164 4.200756 4.651273 4.234473 5.202708 35 H 4.557749 3.782410 4.045058 5.572971 4.940527 36 H 3.381212 2.936680 5.318398 4.156160 3.786680 37 H 4.560057 4.568752 4.300786 5.513562 5.517198 38 H 3.949288 2.842456 4.895573 4.994731 4.151018 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353320 4.695446 7.065955 4.017541 5.210526 43 H 7.544091 8.250251 2.210294 8.889737 9.512436 44 H 5.393298 4.648485 8.085407 5.858486 5.160679 45 H 9.206240 9.448572 2.733141 10.574159 10.794220 46 H 7.338504 6.552924 2.660273 8.577207 7.901461 47 H 11.206768 11.074432 4.640910 12.568375 12.452179 48 H 9.750503 8.750945 4.615154 10.960862 10.063891 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761440 8.801050 0.000000 24 C 7.896515 2.531827 9.738164 0.000000 25 C 2.087154 7.657214 5.202264 8.122716 0.000000 26 C 8.912033 3.017853 11.033330 1.399103 9.211189 27 C 8.141804 3.764943 9.692283 1.398724 8.032291 28 C 9.995412 4.397584 12.129768 2.417553 10.092138 29 C 9.312814 4.943828 10.918476 2.418304 9.024428 30 C 10.181304 5.202190 12.082175 2.792497 10.010692 31 C 11.436596 6.605410 13.347099 4.219186 11.124041 32 H 4.767347 4.221305 4.829482 5.677520 5.908321 33 H 3.238307 3.780995 6.088313 4.662184 3.880042 34 H 2.642331 4.406372 5.187464 5.937633 4.126722 35 H 6.316112 4.846488 5.701580 4.826161 6.494173 36 H 5.972456 5.788612 4.296659 6.344202 6.424800 37 H 6.863818 4.692742 5.909573 5.329488 7.510079 38 H 3.744416 5.590443 5.040293 5.599662 3.221452 39 H 4.668035 7.182964 3.362981 7.318980 4.213237 40 H 4.590020 8.502950 2.156413 9.959695 5.817719 41 H 5.635119 9.354000 2.137026 9.740814 5.273940 42 H 1.077115 6.822408 4.895917 8.238595 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441060 44 H 3.128030 8.504422 5.727307 8.732722 1.077061 45 H 9.000395 2.719282 11.276682 2.156618 9.517769 46 H 7.565642 4.027283 8.792265 2.139469 7.354198 47 H 10.826296 5.055449 13.115512 3.397027 10.980738 48 H 9.686717 5.882198 11.069729 3.398080 9.186000 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118281 8.060077 7.492684 8.367459 33 H 5.702885 5.016363 6.812729 6.247565 7.052042 34 H 6.926216 6.456416 8.163923 7.768418 8.540128 35 H 6.178340 4.575618 7.103832 5.757319 6.927431 36 H 7.654061 6.268869 8.694937 7.498390 8.630631 37 H 6.517180 5.458823 7.590542 6.699460 7.673548 38 H 6.893243 5.305139 7.759360 6.383516 7.540678 39 H 8.694851 6.926550 9.576440 7.997233 9.270043 40 H 11.122618 10.213108 12.353222 11.537717 12.547855 41 H 11.112817 9.388843 12.037332 10.458822 11.743705 42 H 9.189150 8.637880 10.351402 9.863970 10.662935 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823997 8.502861 10.603620 9.387337 10.406504 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370317 3.318743 0.000000 34 H 9.910126 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512884 1.770736 37 H 8.970871 2.478177 4.894821 4.821650 1.768291 38 H 8.713550 4.021779 2.544966 3.482256 3.454438 39 H 10.416554 4.278553 4.487976 4.651807 3.448766 40 H 13.901125 4.516158 6.118425 4.701613 6.455988 41 H 12.881687 5.766113 6.551620 6.204150 5.486882 42 H 11.964203 4.685928 3.630313 2.540547 6.708152 43 H 6.614303 5.154663 4.596275 5.166261 5.904621 44 H 11.432604 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834515 5.858867 6.894041 6.664697 46 H 4.584586 5.546179 4.578812 5.999503 3.685692 47 H 2.667728 8.937566 7.673758 8.976741 8.131357 48 H 2.667348 8.015276 6.767191 8.330986 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061807 4.609112 2.381026 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436654 6.201676 4.705752 2.493301 4.286134 42 H 6.206937 6.988944 4.556936 5.337544 4.233911 43 H 6.830302 5.665763 6.565530 8.234422 9.341181 44 H 7.102126 8.264602 3.738329 4.569018 6.585344 45 H 7.989620 6.769766 7.381898 9.192469 11.158709 46 H 5.410863 4.803010 4.450118 5.924929 9.460826 47 H 9.690210 8.521568 8.767010 10.624910 13.251727 48 H 7.718280 7.075605 6.509097 7.981501 11.877618 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468204 4.156292 9.291948 0.000000 45 H 11.550356 9.158242 2.244294 10.207683 0.000000 46 H 8.378554 8.120898 4.776527 7.797406 4.282076 47 H 13.082080 11.137461 4.688804 11.499801 2.448288 48 H 10.402358 10.322886 6.323707 9.440910 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900776 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005528682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607367216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000003338 -0.000001877 2 9 0.000000403 -0.000003334 -0.000000846 3 9 0.000000137 0.000000016 -0.000000530 4 8 -0.000000216 0.000001384 0.000000626 5 7 -0.000000609 -0.000001705 0.000003041 6 7 0.000000320 0.000000105 -0.000001225 7 7 -0.000000939 -0.000000442 0.000004067 8 7 -0.000001175 -0.000002292 0.000004972 9 7 -0.000000381 0.000004824 0.000000362 10 6 0.000000025 -0.000000238 0.000000052 11 6 0.000000419 -0.000000658 -0.000001849 12 6 -0.000000239 -0.000001691 0.000001333 13 6 0.000000053 -0.000000253 -0.000000056 14 6 0.000000615 0.000001031 -0.000003099 15 6 0.000000678 -0.000000945 -0.000001884 16 6 0.000000160 -0.000001746 -0.000000560 17 6 -0.000000124 0.000001415 0.000000117 18 6 0.000000154 -0.000000689 -0.000001631 19 6 0.000000293 -0.000001692 -0.000000731 20 6 -0.000000164 0.000001497 0.000000013 21 6 -0.000000262 -0.000002979 0.000003616 22 6 0.000000573 -0.000002417 -0.000001654 23 6 0.000000094 -0.000000074 -0.000000319 24 6 0.000000118 0.000000489 -0.000001012 25 6 -0.000000960 -0.000000220 0.000005204 26 6 0.000000259 -0.000000184 -0.000001009 27 6 -0.000000007 0.000002330 -0.000000597 28 6 0.000000143 0.000000946 -0.000000770 29 6 -0.000000148 0.000003429 -0.000000165 30 6 -0.000000117 0.000002748 -0.000000306 31 6 -0.000000390 0.000003856 0.000000138 32 1 0.000000621 -0.000001823 -0.000002371 33 1 -0.000000255 -0.000001654 0.000001645 34 1 0.000000063 -0.000003160 0.000000765 35 1 0.000000408 0.000002195 -0.000002572 36 1 0.000000588 0.000001333 -0.000003186 37 1 0.000000909 0.000000722 -0.000004420 38 1 -0.000000499 0.000001412 0.000001895 39 1 -0.000000257 0.000002613 0.000000453 40 1 0.000000432 -0.000002914 -0.000001027 41 1 -0.000000234 0.000002768 0.000000231 42 1 -0.000000392 -0.000004173 0.000003052 43 1 0.000000621 -0.000003411 -0.000001630 44 1 -0.000001394 0.000000453 0.000006191 45 1 0.000000393 -0.000001601 -0.000001310 46 1 -0.000000047 0.000002851 -0.000000522 47 1 0.000000117 0.000000369 -0.000000708 48 1 -0.000000345 0.000004850 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 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 0.000000220 RMS 0.000000043 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.09D-11 DEPred=-1.32D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.77982374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07565 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13794 -0.00000 0.00000 0.00000 0.00000 3.13794 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 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0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000034 0.000004 NO Predicted change in Energy=-1.218857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564364 2.599735 2 9 0 -3.557550 -0.955337 1.729918 3 9 0 -6.923243 -0.957191 -1.512712 4 8 0 -0.782808 0.323124 -1.210235 5 7 0 -2.190566 1.985933 0.815627 6 7 0 1.565215 -1.041310 0.233655 7 7 0 -1.982737 2.729279 -0.292209 8 7 0 -3.806416 3.454589 0.811112 9 7 0 8.667123 0.760839 -1.745554 10 6 0 -1.503994 -0.181528 -0.113306 11 6 0 -0.863004 -1.542936 0.272731 12 6 0 -1.380981 0.814007 1.059741 13 6 0 -2.968605 -0.394060 -0.487074 14 6 0 -0.774508 -2.470652 -0.935673 15 6 0 0.493461 -1.360915 0.887008 16 6 0 -3.929610 -0.773170 0.442971 17 6 0 -3.407213 -0.213239 -1.795952 18 6 0 2.658378 -0.932547 1.061907 19 6 0 -5.260543 -0.969117 0.133815 20 6 0 -4.733949 -0.399353 -2.159470 21 6 0 -3.286376 2.421571 1.449638 22 6 0 2.399050 -1.179707 2.382765 23 6 0 -5.637135 -0.774501 -1.182906 24 6 0 3.955794 -0.572925 0.480527 25 6 0 -2.976800 3.597033 -0.247024 26 6 0 5.120945 -0.528458 1.253789 27 6 0 4.037111 -0.265746 -0.881624 28 6 0 6.333027 -0.185094 0.687684 29 6 0 5.244494 0.078238 -1.459431 30 6 0 6.401159 0.120742 -0.675786 31 6 0 7.651191 0.474038 -1.265738 32 1 0 -1.516314 -1.984653 1.025779 33 1 0 -0.338663 1.115815 1.145281 34 1 0 -1.705270 0.377001 1.998959 35 1 0 -0.101525 -2.047612 -1.677080 36 1 0 -1.756188 -2.607040 -1.386158 37 1 0 -0.393812 -3.444321 -0.632751 38 1 0 -1.026858 1.259232 -1.300667 39 1 0 -2.679470 0.074701 -2.539636 40 1 0 -5.971750 -1.258867 0.891591 41 1 0 -5.066914 -0.258206 -3.176688 42 1 0 -3.653804 1.967901 2.354821 43 1 0 3.073761 -1.158446 3.221034 44 1 0 -3.098815 4.356380 -1.001056 45 1 0 5.085958 -0.768327 2.306876 46 1 0 3.137413 -0.300206 -1.477330 47 1 0 7.227792 -0.154403 1.292107 48 1 0 5.298408 0.314625 -2.512229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433330 0.000000 3 F 8.724077 4.673600 0.000000 4 O 4.518628 4.240065 6.279780 0.000000 5 N 4.941195 3.369813 6.039981 2.975035 0.000000 6 N 2.557699 5.337501 8.666648 3.075665 4.858887 7 N 5.852243 4.488365 6.283970 2.841159 1.350206 8 N 7.008587 4.511495 5.880355 4.799388 2.183562 9 N 9.328481 12.824460 15.686470 9.475197 11.222740 10 C 3.786639 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119174 6.344872 2.384911 3.809209 12 C 3.543364 2.883950 6.361708 2.398242 1.445140 13 C 4.970089 2.361554 4.124101 2.411436 2.822542 14 C 3.954070 4.140879 6.358496 2.807248 4.993338 15 C 1.743266 4.157605 7.805712 2.977126 4.290744 16 C 5.210169 1.351978 3.580559 3.719854 3.282651 17 C 6.197010 3.606254 3.605018 2.741943 3.624491 18 C 2.533469 6.251761 9.921529 4.310580 5.664842 19 C 6.520931 2.334078 2.340035 4.850409 4.315316 20 C 7.351547 4.101265 2.349997 4.127291 4.583623 21 C 5.785881 3.399352 5.780861 4.212631 1.338862 22 C 1.710311 5.996468 10.105909 5.029152 5.791525 23 C 7.462313 3.583561 1.340232 4.976948 4.846954 24 C 3.971400 7.626110 11.066802 5.110375 6.666167 25 C 6.972001 4.996963 6.157705 4.057074 2.083995 26 C 4.692370 8.702023 12.365266 6.453752 7.744181 27 C 4.963145 8.060680 11.000260 4.866865 6.836277 28 C 6.063409 9.975121 13.459813 7.382106 8.796667 29 C 6.277321 9.418928 12.211829 6.037420 8.005954 30 C 6.748413 10.301517 13.394106 7.206662 8.917454 31 C 8.171194 11.689865 14.646622 8.435532 10.172418 32 H 2.788440 2.392060 6.060899 3.296001 4.032906 33 H 3.236803 3.872042 7.397228 2.524695 2.072516 34 H 3.184679 2.297487 6.429552 3.339575 2.055346 35 H 4.386825 4.974415 6.910272 2.510474 5.181425 36 H 4.820702 3.960172 5.425539 3.092617 5.111942 37 H 3.909484 4.667599 7.042273 3.831247 5.900320 38 H 5.131421 4.526937 6.302765 0.971616 2.522105 39 H 6.390507 4.478961 4.486533 2.329452 3.892252 40 H 6.938962 2.573573 2.603272 5.817687 4.983156 41 H 8.298897 5.180632 2.589083 4.749573 5.408153 42 H 5.648155 2.990834 5.848351 4.863901 2.123796 43 H 2.442501 6.799925 11.062954 6.058410 6.586823 44 H 7.925226 5.990242 6.566741 4.655620 3.121583 45 H 4.421341 8.664762 12.603406 6.928474 7.921968 46 H 4.892430 7.452393 10.082146 3.978443 6.234697 47 H 6.760319 10.823898 14.448642 8.405918 9.670239 48 H 7.097920 9.901344 12.328232 6.219040 8.363769 6 7 8 9 10 6 N 0.000000 7 N 5.204021 0.000000 8 N 7.028584 2.251488 0.000000 9 N 7.589604 10.927327 13.014684 0.000000 10 C 3.206190 2.955334 4.401937 10.344269 0.000000 11 C 2.479799 4.452502 5.824843 10.010203 1.553488 12 C 3.578364 2.420360 3.594055 10.432492 1.543457 13 C 4.636152 3.281029 4.147206 11.760430 1.526419 14 C 2.980713 5.377094 6.881294 10.012134 2.539395 15 C 1.295252 4.924611 6.456298 8.845393 2.526145 16 C 5.505344 4.074058 4.245545 12.877130 2.557947 17 C 5.434156 3.598442 4.517644 12.113668 2.540580 18 C 1.375804 6.064862 7.816868 6.845028 4.389818 19 C 6.826870 4.960206 4.705571 14.159966 3.846170 20 C 6.768946 4.565542 4.953539 13.457566 3.829732 21 C 6.083428 2.197314 1.321092 12.484127 3.520767 22 C 2.309352 6.452574 7.902823 7.752255 4.739249 23 C 7.345180 5.140470 5.021239 14.397417 4.310279 24 C 2.448509 6.838700 8.751118 5.378752 5.505917 25 C 6.509622 1.320303 1.352112 12.077687 4.057654 26 C 3.734556 7.966508 9.785622 4.820137 6.773414 27 C 2.820570 6.749530 8.844612 4.820504 5.594752 28 C 4.865314 8.865985 10.773618 3.501919 7.877849 29 C 4.202025 7.786096 9.923411 3.501742 6.886336 30 C 5.056066 8.788703 10.840664 2.586255 7.930902 31 C 6.448532 9.942155 12.019724 1.159567 9.250691 32 H 3.318611 4.916888 5.905591 10.905062 2.132821 33 H 3.018113 2.715257 4.196051 9.465047 2.150614 34 H 3.977936 3.295398 3.911182 11.034275 2.194112 35 H 2.727925 5.317472 7.084598 9.207674 2.809729 36 H 4.013356 5.452004 6.765707 10.959798 2.750793 37 H 3.219147 6.383885 7.831065 10.050982 3.485419 38 H 3.790182 2.022802 4.123730 9.716974 1.926986 39 H 5.191722 3.547273 4.890927 11.395021 2.708223 40 H 7.568755 5.763584 5.187660 15.011007 4.704393 41 H 7.498588 5.172759 5.592518 13.845951 4.699424 42 H 6.386928 3.221634 2.148621 13.041292 3.915785 43 H 3.348711 7.281858 8.626973 7.722457 5.747003 44 H 7.239665 2.096558 2.144267 12.325562 4.891234 45 H 4.094923 8.303911 9.957141 5.620077 7.044792 46 H 2.438956 6.066154 8.219016 5.636972 4.839143 47 H 5.828524 9.780568 11.619377 3.483780 8.844208 48 H 4.828578 7.985870 10.188317 3.483552 7.230054 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054101 0.000000 15 C 1.500155 2.876395 3.848221 2.482222 0.000000 16 C 3.166321 3.065134 1.390050 3.838850 4.483989 17 C 3.538438 3.649086 1.392206 3.573112 4.871416 18 C 3.659987 4.400781 5.861079 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850043 5.816302 20 C 4.712494 4.803952 2.431744 4.633048 6.126291 21 C 4.793241 2.523255 3.432144 5.994417 5.376887 22 C 3.901945 4.473692 6.137176 4.769700 2.429278 23 C 5.049920 5.066326 2.783876 5.155889 6.497124 24 C 4.919849 5.544387 6.993965 5.289872 3.574060 25 C 5.581896 3.464030 3.998314 6.491620 6.157108 26 C 6.148113 6.641905 8.275837 6.581963 4.716050 27 C 5.193734 5.855807 7.017990 5.293034 4.109126 28 C 7.334765 7.787332 9.377850 7.640427 5.960102 29 C 6.552108 7.126324 8.283932 6.557404 5.490834 30 C 7.512361 8.003397 9.385793 7.633680 6.287968 31 C 8.884064 9.332929 10.683631 8.931548 7.696394 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169302 2.625515 34 H 2.715775 1.085481 2.893252 4.193746 3.015162 35 H 2.153209 4.161256 3.517171 1.086993 2.720314 36 H 2.163795 4.222175 2.678729 1.088685 3.432351 37 H 2.157615 4.687471 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676880 3.756187 3.736638 39 H 3.718293 3.897199 2.125170 3.560955 4.885731 40 H 5.153927 5.039865 3.415770 5.640801 6.466017 41 H 5.587654 5.716911 3.413998 5.323703 6.974766 42 H 4.944658 2.859096 3.758287 6.230445 5.516819 43 H 4.933401 5.329774 7.130536 5.814574 3.485200 44 H 6.436095 4.443675 4.779939 7.212146 7.011184 45 H 6.334660 6.773509 8.533593 6.910651 4.843369 46 H 4.539870 5.300385 6.186507 4.506368 3.702119 47 H 8.272129 8.666186 10.353232 8.623504 6.853539 48 H 7.012099 7.590954 8.540901 6.864664 6.119622 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618917 6.743601 0.000000 19 C 1.380347 2.780321 7.973205 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410791 4.182186 6.836705 4.138296 4.804034 22 C 6.631742 7.218616 1.368577 7.985705 8.492380 23 C 2.357778 2.379788 8.595330 1.383275 1.382085 24 C 7.888035 7.715284 1.466499 9.231362 9.083576 25 C 4.525773 4.135529 7.347491 5.119595 4.766144 26 C 9.090096 9.062547 2.502867 10.451020 10.430050 27 C 8.092013 7.500447 2.474438 9.379351 8.864662 28 C 10.282384 10.051941 3.768524 11.633242 11.429355 29 C 9.407880 8.663154 3.750577 10.676666 10.014364 30 C 10.429548 9.877777 4.258803 11.740466 11.245552 31 C 11.772432 11.092420 5.685472 13.067300 12.448023 32 H 2.762490 3.830871 4.305378 3.980724 4.797100 33 H 4.117815 4.453453 3.631115 5.440121 5.704004 34 H 2.948165 4.200755 4.651280 4.234473 5.202706 35 H 4.557746 3.782410 4.045057 5.572967 4.940527 36 H 3.381206 2.936682 5.318397 4.156154 3.786681 37 H 4.560053 4.568754 4.300784 5.513558 5.517199 38 H 3.949291 2.842458 4.895571 4.994734 4.151020 39 H 3.343304 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637974 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353313 4.695433 7.065965 4.017531 5.210512 43 H 7.544089 8.250248 2.210295 8.889736 9.512434 44 H 5.393304 4.648482 8.085409 5.858492 5.160677 45 H 9.206228 9.448560 2.733141 10.574148 10.794210 46 H 7.338532 6.552954 2.660274 8.577231 7.901486 47 H 11.206762 11.074425 4.640910 12.568369 12.452174 48 H 9.750529 8.750973 4.615155 10.960885 10.063916 21 22 23 24 25 21 C 0.000000 22 C 6.794409 0.000000 23 C 4.761431 8.801048 0.000000 24 C 7.896531 2.531826 9.738168 0.000000 25 C 2.087154 7.657205 5.202265 8.122729 0.000000 26 C 8.912018 3.017851 11.033326 1.399103 9.211166 27 C 8.141862 3.764944 9.692297 1.398723 8.032354 28 C 9.995408 4.397582 12.129768 2.417553 10.092127 29 C 9.312875 4.943829 10.918492 2.418305 9.024495 30 C 10.181335 5.202190 12.082183 2.792498 10.010721 31 C 11.436631 6.605409 13.347109 4.219186 11.124076 32 H 4.767346 4.221305 4.829484 5.677520 5.908322 33 H 3.238309 3.780987 6.088313 4.662199 3.880041 34 H 2.642331 4.406369 5.187463 5.937646 4.126722 35 H 6.316109 4.846491 5.701578 4.826159 6.494172 36 H 5.972449 5.788615 4.296657 6.344200 6.424799 37 H 6.863815 4.692748 5.909572 5.329482 7.510078 38 H 3.744413 5.590433 5.040296 5.599667 3.221451 39 H 4.668023 7.182961 3.362981 7.318984 4.213229 40 H 4.590018 8.502949 2.156412 9.959699 5.817726 41 H 5.635106 9.353999 2.137026 9.740817 5.273934 42 H 1.077115 6.822408 4.895904 8.238613 3.143566 43 H 7.510374 1.076282 9.768409 2.937890 8.441048 44 H 3.128030 8.504412 5.727310 8.732734 1.077061 45 H 9.000350 2.719278 11.276672 2.156618 9.517712 46 H 7.565730 4.027286 8.792287 2.139469 7.354299 47 H 10.826273 5.055446 13.115507 3.397027 10.980705 48 H 9.686802 5.882200 11.069751 3.398080 9.186099 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798948 6.118280 8.060079 7.492683 8.367460 33 H 5.702870 5.016418 6.812724 6.247618 7.052067 34 H 6.926207 6.456456 8.163921 7.768458 8.540148 35 H 6.178351 4.575599 7.103840 5.757302 6.927428 36 H 7.654070 6.268854 8.694944 7.498376 8.630628 37 H 6.517196 5.458788 7.590552 6.699427 7.673537 38 H 6.893226 5.305180 7.759351 6.383558 7.540695 39 H 8.694846 6.926570 9.576439 7.997253 9.270053 40 H 11.122615 10.213123 12.353222 11.537733 12.547863 41 H 11.112814 9.388857 12.037332 10.458838 11.743713 42 H 9.189140 8.637935 10.351402 9.864028 10.662966 43 H 2.908247 4.307756 4.241237 5.305489 5.281392 44 H 9.823972 8.502926 10.603606 9.387407 10.406533 45 H 1.080626 3.393995 2.125353 3.863530 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386991 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370344 3.318742 0.000000 34 H 9.910148 2.561287 1.772633 0.000000 35 H 8.162875 3.051399 4.246084 4.686577 0.000000 36 H 9.899815 2.502468 4.719875 4.512883 1.770736 37 H 8.970858 2.478177 4.894822 4.821651 1.768291 38 H 8.713570 4.021779 2.544964 3.482256 3.454438 39 H 10.416566 4.278557 4.487974 4.651805 3.448769 40 H 13.901135 4.516158 6.118426 4.701614 6.455984 41 H 12.881697 5.766117 6.551619 6.204148 5.486882 42 H 11.964238 4.685925 3.630316 2.540548 6.708148 43 H 6.614302 5.154663 4.596265 5.166257 5.904624 44 H 11.432641 6.842593 4.767228 5.174700 7.102948 45 H 4.570280 6.834519 5.858823 6.894010 6.664717 46 H 4.584585 5.546177 4.578898 5.999564 3.685654 47 H 2.667728 8.937568 7.673738 8.976727 8.131371 48 H 2.667348 8.015274 6.767264 8.331039 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792731 0.000000 39 H 3.061812 4.609117 2.381026 0.000000 40 H 4.977617 6.181684 5.966470 4.938707 0.000000 41 H 4.436657 6.201679 4.705754 2.493301 4.286134 42 H 6.206928 6.988939 4.556934 5.337531 4.233904 43 H 6.830304 5.665770 6.565518 8.234418 9.341181 44 H 7.102125 8.264601 3.738328 4.569011 6.585352 45 H 7.989639 6.769803 7.381862 9.192456 11.158699 46 H 5.410834 4.802950 4.450192 5.924962 9.460848 47 H 9.690223 8.521589 8.766989 10.624903 13.251722 48 H 7.718257 7.075556 6.509160 7.981532 11.877640 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392876 7.468902 0.000000 44 H 5.468199 4.156292 9.291935 0.000000 45 H 11.550347 9.158203 2.244285 10.207622 0.000000 46 H 8.378577 8.120980 4.776531 7.797510 4.282077 47 H 13.082075 11.137444 4.688798 11.499764 2.448287 48 H 10.402381 10.322965 6.323710 9.441016 4.943854 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473648 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900783 0.0620316 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4001005058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3602843570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003005 -0.000002167 2 9 0.000000408 -0.000003352 -0.000000772 3 9 0.000000047 0.000000003 -0.000000547 4 8 -0.000000253 0.000001427 0.000000624 5 7 -0.000000516 -0.000001714 0.000002789 6 7 0.000000222 0.000000236 -0.000001550 7 7 -0.000000779 0.000000060 0.000003892 8 7 -0.000000660 -0.000001906 0.000005240 9 7 -0.000000428 0.000004817 0.000000393 10 6 -0.000000032 -0.000000345 0.000000053 11 6 0.000000501 -0.000000644 -0.000001870 12 6 -0.000000041 -0.000001952 0.000001386 13 6 0.000000049 -0.000000166 -0.000000209 14 6 0.000000573 0.000001031 -0.000003060 15 6 0.000000186 -0.000001273 -0.000001607 16 6 0.000000391 -0.000001667 -0.000000587 17 6 -0.000000121 0.000001383 0.000000211 18 6 0.000000546 -0.000000571 -0.000001031 19 6 0.000000140 -0.000001722 -0.000000690 20 6 -0.000000015 0.000001516 0.000000016 21 6 -0.000000894 -0.000002907 0.000003692 22 6 0.000000521 -0.000002668 -0.000001644 23 6 0.000000140 -0.000000041 -0.000000422 24 6 0.000000228 0.000000526 -0.000000957 25 6 -0.000001236 -0.000000949 0.000005056 26 6 0.000000235 -0.000000220 -0.000001049 27 6 -0.000000063 0.000002329 -0.000000513 28 6 0.000000009 0.000000867 -0.000000638 29 6 -0.000000170 0.000003485 -0.000000298 30 6 -0.000000094 0.000002739 -0.000000212 31 6 -0.000000184 0.000003913 0.000000016 32 1 0.000000647 -0.000001797 -0.000002365 33 1 -0.000000239 -0.000001613 0.000001652 34 1 0.000000018 -0.000003169 0.000000815 35 1 0.000000412 0.000002198 -0.000002605 36 1 0.000000612 0.000001329 -0.000003189 37 1 0.000000915 0.000000715 -0.000004426 38 1 -0.000000512 0.000001444 0.000001889 39 1 -0.000000299 0.000002591 0.000000482 40 1 0.000000408 -0.000002919 -0.000000987 41 1 -0.000000239 0.000002754 0.000000255 42 1 -0.000000415 -0.000004242 0.000003093 43 1 0.000000556 -0.000003439 -0.000001767 44 1 -0.000001367 0.000000427 0.000006237 45 1 0.000000400 -0.000001629 -0.000001386 46 1 -0.000000128 0.000002887 -0.000000587 47 1 0.000000140 0.000000336 -0.000000727 48 1 -0.000000346 0.000004898 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 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 0.000000265 RMS 0.000000059 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.82D-11 DEPred=-1.22D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-7.47854337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64142 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 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 0.000386 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.404078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564382 2.599745 2 9 0 -3.557550 -0.955302 1.729928 3 9 0 -6.923245 -0.957191 -1.512700 4 8 0 -0.782805 0.323095 -1.210248 5 7 0 -2.190549 1.985936 0.815597 6 7 0 1.565209 -1.041311 0.233667 7 7 0 -1.982726 2.729263 -0.292253 8 7 0 -3.806379 3.454615 0.811083 9 7 0 8.667097 0.760898 -1.745548 10 6 0 -1.503991 -0.181539 -0.113311 11 6 0 -0.863008 -1.542946 0.272743 12 6 0 -1.380969 0.814009 1.059723 13 6 0 -2.968603 -0.394068 -0.487074 14 6 0 -0.774515 -2.470677 -0.935649 15 6 0 0.493456 -1.360924 0.887020 16 6 0 -3.929609 -0.773155 0.442979 17 6 0 -3.407211 -0.213269 -1.795955 18 6 0 2.658374 -0.932556 1.061918 19 6 0 -5.260545 -0.969098 0.133827 20 6 0 -4.733948 -0.399381 -2.159469 21 6 0 -3.286345 2.421597 1.449616 22 6 0 2.399050 -1.179730 2.382773 23 6 0 -5.637136 -0.774504 -1.182896 24 6 0 3.955786 -0.572923 0.480536 25 6 0 -2.976778 3.597029 -0.247070 26 6 0 5.120956 -0.528549 1.253774 27 6 0 4.037079 -0.265640 -0.881593 28 6 0 6.333034 -0.185170 0.687668 29 6 0 5.244457 0.078360 -1.459400 30 6 0 6.401141 0.120773 -0.675779 31 6 0 7.651169 0.474085 -1.265732 32 1 0 -1.516321 -1.984650 1.025796 33 1 0 -0.338649 1.115814 1.145256 34 1 0 -1.705258 0.377017 1.998947 35 1 0 -0.101530 -2.047648 -1.677061 36 1 0 -1.756195 -2.607068 -1.386134 37 1 0 -0.393823 -3.444344 -0.632715 38 1 0 -1.026855 1.259202 -1.300694 39 1 0 -2.679466 0.074652 -2.539645 40 1 0 -5.971752 -1.258829 0.891610 41 1 0 -5.066912 -0.258251 -3.176689 42 1 0 -3.653767 1.967944 2.354810 43 1 0 3.073763 -1.158472 3.221041 44 1 0 -3.098794 4.356367 -1.001111 45 1 0 5.085988 -0.768509 2.306841 46 1 0 3.137365 -0.300032 -1.477280 47 1 0 7.227814 -0.154553 1.292072 48 1 0 5.298353 0.314829 -2.512182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518642 4.240064 6.279778 0.000000 5 N 4.941216 3.369803 6.039981 2.975035 0.000000 6 N 2.557699 5.337495 8.666645 3.075657 4.858867 7 N 5.852266 4.488352 6.283962 2.841156 1.350206 8 N 7.008604 4.511492 5.880379 4.799395 2.183562 9 N 9.328481 12.824440 15.686453 9.475170 11.222685 10 C 3.786649 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119178 6.344871 2.384912 3.809208 12 C 3.543382 2.883945 6.361709 2.398242 1.445141 13 C 4.970096 2.361554 4.124101 2.411435 2.822541 14 C 3.954061 4.140887 6.358499 2.807248 4.993337 15 C 1.743265 4.157604 7.805711 2.977129 4.290741 16 C 5.210174 1.351978 3.580559 3.719852 3.282645 17 C 6.197014 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251757 9.921527 4.310581 5.664833 19 C 6.520934 2.334078 2.340035 4.850408 4.315311 20 C 7.351549 4.101264 2.349997 4.127290 4.583627 21 C 5.785897 3.399349 5.780879 4.212636 1.338861 22 C 1.710311 5.996470 10.105910 5.029164 5.791538 23 C 7.462315 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626101 11.066796 5.110367 6.666144 25 C 6.972023 4.996952 6.157706 4.057077 2.083995 26 C 4.692373 8.702029 12.365270 6.453767 7.744208 27 C 4.963142 8.060649 11.000239 4.866817 6.836184 28 C 6.063411 9.975121 13.459813 7.382112 8.796678 29 C 6.277318 9.418896 12.211806 6.037372 8.005859 30 C 6.748412 10.301500 13.394093 7.206641 8.917409 31 C 8.171193 11.689846 14.646607 8.435508 10.172367 32 H 2.788437 2.392065 6.060896 3.296001 4.032905 33 H 3.236828 3.872038 7.397228 2.524694 2.072516 34 H 3.184695 2.297483 6.429554 3.339576 2.055346 35 H 4.386819 4.974421 6.910275 2.510473 5.181424 36 H 4.820695 3.960183 5.425543 3.092617 5.111943 37 H 3.909467 4.667609 7.042276 3.831247 5.900320 38 H 5.131441 4.526932 6.302759 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892261 40 H 6.938964 2.573574 2.603272 5.817686 4.983149 41 H 8.298899 5.180632 2.589083 4.749572 5.408160 42 H 5.648166 2.990836 5.848379 4.863907 2.123796 43 H 2.442501 6.799927 11.062956 6.058423 6.586839 44 H 7.925248 5.990230 6.566738 4.655623 3.121582 45 H 4.421345 8.664783 12.603419 6.928510 7.922044 46 H 4.892424 7.452346 10.082113 3.978358 6.234550 47 H 6.760322 10.823908 14.448649 8.405937 9.670279 48 H 7.097916 9.901300 12.328198 6.218970 8.363634 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589602 10.927270 13.014610 0.000000 10 C 3.206180 2.955331 4.401944 10.344245 0.000000 11 C 2.479799 4.452500 5.824848 10.010199 1.553488 12 C 3.578344 2.420361 3.594056 10.432449 1.543457 13 C 4.636145 3.281022 4.147221 11.760408 1.526419 14 C 2.980721 5.377091 6.881305 10.012145 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526144 16 C 5.505338 4.074046 4.245553 12.877110 2.557947 17 C 5.434149 3.598440 4.517671 12.113647 2.540579 18 C 1.375804 6.064858 7.816855 6.845027 4.389815 19 C 6.826866 4.960194 4.705583 14.159948 3.846170 20 C 6.768940 4.565538 4.953569 13.457547 3.829731 21 C 6.083408 2.197314 1.321092 12.484061 3.520774 22 C 2.309352 6.452593 7.902830 7.752256 4.739256 23 C 7.345176 5.140461 5.021261 14.397399 4.310279 24 C 2.448508 6.838681 8.751088 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077619 4.057656 26 C 3.734553 7.966545 9.785648 4.820137 6.773424 27 C 2.820569 6.749431 8.844506 4.820504 5.594711 28 C 4.865310 8.866004 10.773623 3.501919 7.877851 29 C 4.202024 7.785994 9.923298 3.501742 6.886295 30 C 5.056063 8.788660 10.840606 2.586256 7.930882 31 C 6.448529 9.942103 12.019656 1.159566 9.250669 32 H 3.318612 4.916885 5.905596 10.905062 2.132820 33 H 3.018089 2.715261 4.196048 9.464997 2.150613 34 H 3.977918 3.295398 3.911181 11.034235 2.194112 35 H 2.727933 5.317469 7.084608 9.207684 2.809728 36 H 4.013362 5.452001 6.765723 10.959808 2.750795 37 H 3.219160 6.383882 7.831074 10.051006 3.485419 38 H 3.790174 2.022801 4.123736 9.716938 1.926986 39 H 5.191714 3.547278 4.890957 11.394999 2.708223 40 H 7.568751 5.763570 5.187666 15.010989 4.704392 41 H 7.498583 5.172758 5.592553 13.845932 4.699423 42 H 6.386907 3.221634 2.148621 13.041226 3.915793 43 H 3.348711 7.281881 8.626983 7.722458 5.747011 44 H 7.239650 2.096558 2.144267 12.325492 4.891235 45 H 4.094919 8.304000 9.957222 5.620078 7.044821 46 H 2.438957 6.065991 8.218855 5.636973 4.839075 47 H 5.828521 9.780620 11.619418 3.483780 8.844221 48 H 4.828578 7.985717 10.188155 3.483552 7.229996 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065131 1.390050 3.838856 4.483989 17 C 3.538434 3.649089 1.392205 3.573109 4.871414 18 C 3.659987 4.400771 5.861076 4.259204 2.213810 19 C 4.436995 4.368966 2.443190 4.850049 5.816301 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793245 2.523255 3.432157 5.994425 5.376884 22 C 3.901945 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155891 6.497122 24 C 4.919848 5.544366 6.993956 5.289877 3.574060 25 C 5.581896 3.464031 3.998315 6.491622 6.157108 26 C 6.148110 6.641924 8.275845 6.581947 4.716049 27 C 5.193732 5.855732 7.017957 5.293066 4.109124 28 C 7.334762 7.787337 9.377851 7.640416 5.960101 29 C 6.552105 7.126250 8.283898 6.557434 5.490832 30 C 7.512358 8.003361 9.385775 7.633688 6.287966 31 C 8.884060 9.332888 10.683611 8.931558 7.696392 32 H 1.090417 2.802136 2.632080 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715774 1.085481 2.893253 4.193746 3.015156 35 H 2.153209 4.161254 3.517173 1.086993 2.720315 36 H 2.163795 4.222177 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994357 1.088450 2.727178 38 H 3.217854 2.427995 2.676876 3.756186 3.736643 39 H 3.718288 3.897203 2.125170 3.560946 4.885729 40 H 5.153929 5.039862 3.415770 5.640809 6.466016 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944663 2.859096 3.758305 6.230455 5.516814 43 H 4.933402 5.329786 7.130541 5.814568 3.485201 44 H 6.436096 4.443676 4.779939 7.212148 7.011185 45 H 6.334656 6.773566 8.533616 6.910617 4.843366 46 H 4.539868 5.300266 6.186453 4.506426 3.702116 47 H 8.272126 8.666213 10.353243 8.623482 6.853537 48 H 7.012097 7.590851 8.540852 6.864709 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743599 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410799 4.182207 6.836691 4.138306 4.804057 22 C 6.631744 7.218620 1.368577 7.985707 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715276 1.466499 9.231355 9.083569 25 C 4.525766 4.135539 7.347485 5.119589 4.766152 26 C 9.090102 9.062554 2.502867 10.451026 10.430055 27 C 8.091983 7.500417 2.474437 9.379325 8.864636 28 C 10.282385 10.051942 3.768524 11.633243 11.429355 29 C 9.407849 8.663122 3.750576 10.676639 10.014335 30 C 10.429532 9.877760 4.258803 11.740452 11.245538 31 C 11.772414 11.092401 5.685472 13.067283 12.448005 32 H 2.762491 3.830866 4.305379 3.980724 4.797094 33 H 4.117814 4.453454 3.631103 5.440120 5.704005 34 H 2.948164 4.200758 4.651268 4.234473 5.202709 35 H 4.557751 3.782407 4.045060 5.572972 4.940526 36 H 3.381215 2.936678 5.318399 4.156163 3.786679 37 H 4.560060 4.568750 4.300787 5.513566 5.517197 38 H 3.949285 2.842455 4.895574 4.994728 4.151016 39 H 3.343303 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637971 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353328 4.695459 7.065947 4.017551 5.210541 43 H 7.544092 8.250254 2.210294 8.889738 9.512437 44 H 5.393296 4.648491 8.085405 5.858483 5.160684 45 H 9.206248 9.448579 2.733140 10.574165 10.794227 46 H 7.338486 6.552904 2.660272 8.577192 7.901445 47 H 11.206771 11.074435 4.640910 12.568378 12.452182 48 H 9.750486 8.750926 4.615154 10.960847 10.063874 21 22 23 24 25 21 C 0.000000 22 C 6.794414 0.000000 23 C 4.761449 8.801050 0.000000 24 C 7.896502 2.531827 9.738162 0.000000 25 C 2.087154 7.657221 5.202266 8.122707 0.000000 26 C 8.912039 3.017855 11.033331 1.399103 9.211201 27 C 8.141764 3.764941 9.692273 1.398723 8.032249 28 C 9.995412 4.397585 12.129768 2.417553 10.092143 29 C 9.312773 4.943827 10.918466 2.418304 9.024383 30 C 10.181282 5.202190 12.082169 2.792497 10.010670 31 C 11.436570 6.605410 13.347092 4.219186 11.124015 32 H 4.767350 4.221305 4.829481 5.677520 5.908321 33 H 3.238305 3.781001 6.088313 4.662173 3.880042 34 H 2.642330 4.406374 5.187465 5.937625 4.126721 35 H 6.316116 4.846487 5.701580 4.826164 6.494175 36 H 5.972462 5.788611 4.296661 6.344205 6.424804 37 H 6.863822 4.692737 5.909574 5.329492 7.510081 38 H 3.744418 5.590451 5.040290 5.599659 3.221453 39 H 4.668046 7.182966 3.362981 7.318977 4.213245 40 H 4.590024 8.502950 2.156413 9.959692 5.817715 41 H 5.635132 9.354001 2.137026 9.740811 5.273947 42 H 1.077115 6.822407 4.895931 8.238581 3.143566 43 H 7.510381 1.076282 9.768411 2.937890 8.441068 44 H 3.128030 8.504430 5.727308 8.732713 1.077061 45 H 9.000421 2.719284 11.276688 2.156618 9.517803 46 H 7.565583 4.027281 8.792250 2.139469 7.354132 47 H 10.826307 5.055450 13.115515 3.397027 10.980757 48 H 9.686659 5.882197 11.069713 3.398080 9.185933 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702894 5.016326 6.812730 6.247529 7.052025 34 H 6.926221 6.456389 8.163923 7.768392 8.540113 35 H 6.178336 4.575632 7.103829 5.757332 6.927435 36 H 7.654056 6.268881 8.694933 7.498401 8.630635 37 H 6.517169 5.458846 7.590536 6.699482 7.673556 38 H 6.893254 5.305112 7.759365 6.383489 7.540667 39 H 8.694853 6.926537 9.576440 7.997218 9.270035 40 H 11.122619 10.213098 12.353222 11.537707 12.547849 41 H 11.112819 9.388833 12.037332 10.458811 11.743699 42 H 9.189153 8.637842 10.351399 9.863931 10.662912 43 H 2.908254 4.307753 4.241243 5.305487 5.281393 44 H 9.824012 8.502818 10.603627 9.387290 10.406482 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370297 3.318743 0.000000 34 H 9.910110 2.561287 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899823 2.502468 4.719875 4.512885 1.770736 37 H 8.970881 2.478178 4.894820 4.821650 1.768291 38 H 8.713537 4.021779 2.544967 3.482257 3.454438 39 H 10.416545 4.278550 4.487977 4.651808 3.448762 40 H 13.901119 4.516159 6.118424 4.701613 6.455991 41 H 12.881680 5.766110 6.551621 6.204152 5.486879 42 H 11.964177 4.685932 3.630311 2.540546 6.708156 43 H 6.614303 5.154663 4.596283 5.166264 5.904620 44 H 11.432578 6.842592 4.767230 5.174700 7.102951 45 H 4.570280 6.834513 5.858894 6.894060 6.664685 46 H 4.584586 5.546181 4.578755 5.999463 3.685719 47 H 2.667728 8.937564 7.673770 8.976749 8.131350 48 H 2.667347 8.015277 6.767143 8.330950 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061803 4.609108 2.381026 0.000000 40 H 4.977628 6.181694 5.966464 4.938707 0.000000 41 H 4.436651 6.201674 4.705751 2.493301 4.286134 42 H 6.206945 6.988949 4.556939 5.337556 4.233919 43 H 6.830299 5.665757 6.565539 8.234424 9.341182 44 H 7.102129 8.264603 3.738330 4.569026 6.585340 45 H 7.989608 6.769743 7.381922 9.192476 11.158715 46 H 5.410883 4.803050 4.450070 5.924908 9.460812 47 H 9.690203 8.521554 8.767023 10.624913 13.251730 48 H 7.718298 7.075638 6.509055 7.981481 11.877604 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392880 7.468902 0.000000 44 H 5.468211 4.156292 9.291958 0.000000 45 H 11.550362 9.158264 2.244300 10.207720 0.000000 46 H 8.378539 8.120845 4.776525 7.797337 4.282076 47 H 13.082082 11.137469 4.688807 11.499822 2.448288 48 H 10.402342 10.322832 6.323706 9.440839 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008211207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610049794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003606 -0.000001960 2 9 0.000000396 -0.000003316 -0.000000874 3 9 0.000000191 0.000000019 -0.000000497 4 8 -0.000000177 0.000001285 0.000000643 5 7 -0.000000479 -0.000001740 0.000003230 6 7 0.000000336 -0.000000014 -0.000001383 7 7 -0.000000989 -0.000000451 0.000003782 8 7 -0.000001365 -0.000002730 0.000004781 9 7 -0.000000382 0.000004824 0.000000352 10 6 0.000000062 -0.000000238 -0.000000032 11 6 0.000000412 -0.000000577 -0.000001831 12 6 -0.000000289 -0.000001778 0.000001278 13 6 0.000000031 -0.000000255 -0.000000059 14 6 0.000000637 0.000001018 -0.000003132 15 6 0.000000556 -0.000000760 -0.000001697 16 6 0.000000044 -0.000001810 -0.000000495 17 6 -0.000000143 0.000001422 0.000000076 18 6 0.000000222 -0.000000805 -0.000001520 19 6 0.000000415 -0.000001681 -0.000000660 20 6 -0.000000192 0.000001494 0.000000031 21 6 -0.000000379 -0.000002652 0.000003704 22 6 0.000000439 -0.000002208 -0.000001616 23 6 0.000000016 -0.000000069 -0.000000413 24 6 0.000000186 0.000000461 -0.000001012 25 6 -0.000000767 0.000000056 0.000005515 26 6 0.000000252 -0.000000184 -0.000000980 27 6 0.000000009 0.000002355 -0.000000717 28 6 0.000000148 0.000000931 -0.000000703 29 6 -0.000000185 0.000003429 -0.000000171 30 6 -0.000000156 0.000002750 -0.000000368 31 6 -0.000000367 0.000003861 0.000000154 32 1 0.000000635 -0.000001824 -0.000002404 33 1 -0.000000253 -0.000001625 0.000001643 34 1 0.000000066 -0.000003137 0.000000754 35 1 0.000000411 0.000002192 -0.000002564 36 1 0.000000591 0.000001342 -0.000003174 37 1 0.000000901 0.000000731 -0.000004412 38 1 -0.000000514 0.000001438 0.000001926 39 1 -0.000000256 0.000002611 0.000000458 40 1 0.000000413 -0.000002914 -0.000001042 41 1 -0.000000233 0.000002770 0.000000220 42 1 -0.000000322 -0.000004142 0.000003059 43 1 0.000000621 -0.000003370 -0.000001624 44 1 -0.000001383 0.000000419 0.000006178 45 1 0.000000399 -0.000001600 -0.000001321 46 1 -0.000000023 0.000002857 -0.000000507 47 1 0.000000129 0.000000369 -0.000000706 48 1 -0.000000346 0.000004852 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 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 0.000000375 RMS 0.000000062 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 8.64D-12 DEPred=-3.40D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.81803576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Quartic linear search produced a step of -0.62706. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86450 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D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00737 -0.00000 -0.00001 -0.00000 -0.00001 0.00737 D103 0.00229 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00001 -0.00000 -0.00001 -3.13393 D105 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00047 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00144 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00001 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.861281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746739 -1.564383 2.599735 2 9 0 -3.557546 -0.955319 1.729924 3 9 0 -6.923248 -0.957189 -1.512697 4 8 0 -0.782809 0.323110 -1.210246 5 7 0 -2.190554 1.985935 0.815612 6 7 0 1.565212 -1.041310 0.233658 7 7 0 -1.982729 2.729272 -0.292230 8 7 0 -3.806396 3.454601 0.811099 9 7 0 8.667112 0.760872 -1.745544 10 6 0 -1.503993 -0.181534 -0.113311 11 6 0 -0.863006 -1.542941 0.272731 12 6 0 -1.380972 0.814007 1.059729 13 6 0 -2.968605 -0.394063 -0.487073 14 6 0 -0.774512 -2.470663 -0.935668 15 6 0 0.493458 -1.360922 0.887010 16 6 0 -3.929609 -0.773162 0.442977 17 6 0 -3.407216 -0.213252 -1.795952 18 6 0 2.658375 -0.932554 1.061910 19 6 0 -5.260544 -0.969106 0.133826 20 6 0 -4.733954 -0.399365 -2.159465 21 6 0 -3.286358 2.421583 1.449628 22 6 0 2.399049 -1.179728 2.382765 23 6 0 -5.637138 -0.774500 -1.182895 24 6 0 3.955790 -0.572925 0.480532 25 6 0 -2.976787 3.597031 -0.247045 26 6 0 5.120947 -0.528488 1.253787 27 6 0 4.037100 -0.265708 -0.881612 28 6 0 6.333027 -0.185115 0.687682 29 6 0 5.244481 0.078285 -1.459417 30 6 0 6.401151 0.120759 -0.675779 31 6 0 7.651182 0.474064 -1.265729 32 1 0 -1.516318 -1.984653 1.025781 33 1 0 -0.338653 1.115813 1.145264 34 1 0 -1.705259 0.377008 1.998951 35 1 0 -0.101527 -2.047628 -1.677076 36 1 0 -1.756192 -2.607050 -1.386154 37 1 0 -0.393820 -3.444332 -0.632741 38 1 0 -1.026858 1.259218 -1.300683 39 1 0 -2.679474 0.074679 -2.539640 40 1 0 -5.971750 -1.258847 0.891607 41 1 0 -5.066920 -0.258225 -3.176684 42 1 0 -3.653782 1.967920 2.354816 43 1 0 3.073762 -1.158473 3.221034 44 1 0 -3.098804 4.356374 -1.001082 45 1 0 5.085966 -0.768389 2.306866 46 1 0 3.137397 -0.300146 -1.477312 47 1 0 7.227796 -0.154449 1.292100 48 1 0 5.298389 0.314701 -2.512209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724075 4.673601 0.000000 4 O 4.518639 4.240065 6.279779 0.000000 5 N 4.941209 3.369809 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666647 3.075663 4.858875 7 N 5.852259 4.488360 6.283968 2.841157 1.350206 8 N 7.008599 4.511492 5.880363 4.799390 2.183562 9 N 9.328481 12.824448 15.686467 9.475188 11.222710 10 C 3.786646 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543376 2.883948 6.361708 2.398242 1.445140 13 C 4.970092 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140885 6.358499 2.807246 4.993338 15 C 1.743265 4.157602 7.805711 2.977130 4.290742 16 C 5.210169 1.351978 3.580559 3.719853 3.282649 17 C 6.197012 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251755 9.921528 4.310584 5.664836 19 C 6.520929 2.334078 2.340035 4.850409 4.315315 20 C 7.351547 4.101265 2.349997 4.127291 4.583625 21 C 5.785892 3.399349 5.780868 4.212632 1.338862 22 C 1.710311 5.996465 10.105908 5.029162 5.791532 23 C 7.462311 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626102 11.066801 5.110374 6.666153 25 C 6.972016 4.996958 6.157706 4.057075 2.083995 26 C 4.692371 8.702019 12.365267 6.453759 7.744183 27 C 4.963144 8.060666 11.000256 4.866850 6.836237 28 C 6.063409 9.975115 13.459814 7.382110 8.796662 29 C 6.277320 9.418913 12.211825 6.037404 8.005912 30 C 6.748413 10.301506 13.394104 7.206656 8.917429 31 C 8.171194 11.689853 14.646620 8.435524 10.172389 32 H 2.788437 2.392062 6.060895 3.296001 4.032907 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184688 2.297485 6.429553 3.339575 2.055346 35 H 4.386820 4.974421 6.910279 2.510473 5.181424 36 H 4.820698 3.960181 5.425543 3.092613 5.111942 37 H 3.909473 4.667605 7.042274 3.831246 5.900320 38 H 5.131435 4.526935 6.302763 0.971616 2.522104 39 H 6.390511 4.478961 4.486533 2.329452 3.892257 40 H 6.938958 2.573574 2.603272 5.817686 4.983154 41 H 8.298897 5.180632 2.589083 4.749572 5.408157 42 H 5.648163 2.990833 5.848361 4.863903 2.123796 43 H 2.442501 6.799921 11.062953 6.058421 6.586834 44 H 7.925241 5.990236 6.566740 4.655620 3.121582 45 H 4.421342 8.664763 12.603409 6.928489 7.921987 46 H 4.892428 7.452374 10.082139 3.978415 6.234640 47 H 6.760320 10.823895 14.448644 8.405926 9.670244 48 H 7.097918 9.901325 12.328225 6.219015 8.363713 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589603 10.927298 13.014646 0.000000 10 C 3.206185 2.955333 4.401939 10.344259 0.000000 11 C 2.479799 4.452501 5.824844 10.010202 1.553488 12 C 3.578351 2.420361 3.594055 10.432467 1.543457 13 C 4.636149 3.281027 4.147211 11.760422 1.526419 14 C 2.980718 5.377092 6.881298 10.012142 2.539395 15 C 1.295252 4.924611 6.456296 8.845392 2.526145 16 C 5.505340 4.074054 4.245547 12.877121 2.557947 17 C 5.434155 3.598442 4.517654 12.113664 2.540580 18 C 1.375804 6.064860 7.816861 6.845028 4.389817 19 C 6.826868 4.960202 4.705574 14.159960 3.846170 20 C 6.768945 4.565542 4.953550 13.457564 3.829731 21 C 6.083415 2.197314 1.321092 12.484091 3.520769 22 C 2.309352 6.452586 7.902828 7.752256 4.739254 23 C 7.345179 5.140467 5.021247 14.397413 4.310279 24 C 2.448509 6.838690 8.751101 5.378752 5.505912 25 C 6.509611 1.320303 1.352112 12.077652 4.057655 26 C 3.734555 7.966516 9.785623 4.820137 6.773416 27 C 2.820570 6.749490 8.844569 4.820504 5.594737 28 C 4.865313 8.865984 10.773610 3.501919 7.877848 29 C 4.202025 7.786053 9.923363 3.501742 6.886320 30 C 5.056065 8.788680 10.840633 2.586256 7.930893 31 C 6.448531 9.942128 12.019689 1.159566 9.250681 32 H 3.318611 4.916888 5.905593 10.905062 2.132821 33 H 3.018096 2.715258 4.196051 9.465017 2.150613 34 H 3.977923 3.295398 3.911182 11.034250 2.194112 35 H 2.727929 5.317470 7.084602 9.207681 2.809729 36 H 4.013359 5.452001 6.765712 10.959804 2.750793 37 H 3.219156 6.383883 7.831068 10.050998 3.485419 38 H 3.790179 2.022801 4.123731 9.716959 1.926986 39 H 5.191721 3.547276 4.890938 11.395019 2.708223 40 H 7.568752 5.763579 5.187660 15.010999 4.704393 41 H 7.498588 5.172760 5.592531 13.845951 4.699424 42 H 6.386914 3.221634 2.148621 13.041255 3.915788 43 H 3.348711 7.281874 8.626982 7.722458 5.747009 44 H 7.239656 2.096558 2.144267 12.325528 4.891234 45 H 4.094922 8.303938 9.957162 5.620077 7.044801 46 H 2.438956 6.066093 8.218954 5.636972 4.839118 47 H 5.828523 9.780579 11.619381 3.483780 8.844211 48 H 4.828578 7.985809 10.188251 3.483552 7.230032 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838855 4.483988 17 C 3.538436 3.649088 1.392205 3.573111 4.871415 18 C 3.659987 4.400774 5.861078 4.259204 2.213811 19 C 4.436994 4.368967 2.443190 4.850049 5.816300 20 C 4.712492 4.803954 2.431744 4.633048 6.126290 21 C 4.793242 2.523255 3.432148 5.994420 5.376885 22 C 3.901945 4.473697 6.137178 4.769697 2.429278 23 C 5.049919 5.066327 2.783876 5.155892 6.497123 24 C 4.919849 5.544374 6.993962 5.289876 3.574060 25 C 5.581895 3.464031 3.998314 6.491620 6.157108 26 C 6.148112 6.641905 8.275839 6.581960 4.716050 27 C 5.193734 5.855774 7.017979 5.293048 4.109125 28 C 7.334765 7.787326 9.377850 7.640426 5.960102 29 C 6.552107 7.126290 8.283921 6.557417 5.490833 30 C 7.512361 8.003376 9.385787 7.633686 6.287967 31 C 8.884063 9.332905 10.683624 8.931555 7.696393 32 H 1.090417 2.802137 2.632080 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169300 2.625513 34 H 2.715775 1.085481 2.893253 4.193747 3.015157 35 H 2.153209 4.161255 3.517175 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687471 3.994356 1.088450 2.727179 38 H 3.217853 2.427994 2.676879 3.756185 3.736642 39 H 3.718290 3.897201 2.125170 3.560950 4.885732 40 H 5.153928 5.039864 3.415770 5.640807 6.466015 41 H 5.587652 5.716913 3.413998 5.323701 6.974765 42 H 4.944659 2.859096 3.758293 6.230449 5.516814 43 H 4.933401 5.329781 7.130539 5.814570 3.485200 44 H 6.436095 4.443675 4.779938 7.212146 7.011184 45 H 6.334659 6.773523 8.533600 6.910642 4.843368 46 H 4.539870 5.300337 6.186489 4.506390 3.702118 47 H 8.272129 8.666187 10.353235 8.623499 6.853538 48 H 7.012099 7.590910 8.540885 6.864682 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743602 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081342 2.420969 0.000000 21 C 3.410793 4.182194 6.836696 4.138299 4.804043 22 C 6.631741 7.218620 1.368577 7.985703 8.492382 23 C 2.357778 2.379788 8.595329 1.383275 1.382085 24 C 7.888030 7.715283 1.466499 9.231359 9.083576 25 C 4.525769 4.135533 7.347487 5.119592 4.766148 26 C 9.090095 9.062551 2.502867 10.451020 10.430054 27 C 8.092001 7.500440 2.474438 9.379342 8.864657 28 C 10.282381 10.051943 3.768524 11.633241 11.429357 29 C 9.407868 8.663146 3.750577 10.676657 10.014358 30 C 10.429541 9.877774 4.258803 11.740460 11.245551 31 C 11.772424 11.092416 5.685472 13.067294 12.448021 32 H 2.762489 3.830867 4.305378 3.980722 4.797094 33 H 4.117815 4.453453 3.631107 5.440121 5.704005 34 H 2.948165 4.200756 4.651270 4.234474 5.202708 35 H 4.557752 3.782413 4.045058 5.572973 4.940531 36 H 3.381214 2.936679 5.318398 4.156162 3.786680 37 H 4.560057 4.568752 4.300787 5.513562 5.517198 38 H 3.949289 2.842457 4.895575 4.994732 4.151019 39 H 3.343304 1.079622 6.517539 3.859901 2.142461 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837454 3.391507 1.079593 42 H 3.353317 4.695443 7.065953 4.017537 5.210522 43 H 7.544088 8.250253 2.210294 8.889734 9.512436 44 H 5.393300 4.648486 8.085407 5.858488 5.160680 45 H 9.206231 9.448568 2.733141 10.574151 10.794217 46 H 7.338516 6.552941 2.660273 8.577219 7.901476 47 H 11.206761 11.074430 4.640910 12.568370 12.452178 48 H 9.750514 8.750961 4.615154 10.960873 10.063907 21 22 23 24 25 21 C 0.000000 22 C 6.794412 0.000000 23 C 4.761438 8.801048 0.000000 24 C 7.896514 2.531827 9.738167 0.000000 25 C 2.087154 7.657215 5.202266 8.122717 0.000000 26 C 8.912017 3.017852 11.033328 1.399103 9.211172 27 C 8.141820 3.764943 9.692291 1.398723 8.032312 28 C 9.995399 4.397583 12.129768 2.417553 10.092125 29 C 9.312830 4.943828 10.918486 2.418305 9.024448 30 C 10.181305 5.202190 12.082180 2.792498 10.010695 31 C 11.436598 6.605410 13.347105 4.219186 11.124045 32 H 4.767348 4.221304 4.829480 5.677520 5.908321 33 H 3.238308 3.780996 6.088313 4.662182 3.880042 34 H 2.642331 4.406369 5.187464 5.937630 4.126722 35 H 6.316112 4.846488 5.701584 4.826162 6.494173 36 H 5.972454 5.788612 4.296661 6.344203 6.424799 37 H 6.863818 4.692743 5.909573 5.329490 7.510078 38 H 3.744414 5.590446 5.040294 5.599665 3.221451 39 H 4.668032 7.182966 3.362981 7.318986 4.213236 40 H 4.590019 8.502946 2.156413 9.959694 5.817721 41 H 5.635116 9.354001 2.137026 9.740819 5.273940 42 H 1.077115 6.822407 4.895914 8.238593 3.143566 43 H 7.510380 1.076282 9.768408 2.937890 8.441063 44 H 3.128030 8.504424 5.727309 8.732723 1.077061 45 H 9.000366 2.719280 11.276676 2.156618 9.517738 46 H 7.565673 4.027284 8.792278 2.139469 7.354236 47 H 10.826273 5.055447 13.115510 3.397027 10.980715 48 H 9.686743 5.882199 11.069742 3.398080 9.186033 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782967 1.382013 2.421641 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798947 6.118281 8.060078 7.492684 8.367460 33 H 5.702870 5.016377 6.812716 6.247576 7.052041 34 H 6.926203 6.456424 8.163912 7.768426 8.540125 35 H 6.178347 4.575612 7.103838 5.757315 6.927433 36 H 7.654067 6.268865 8.694942 7.498387 8.630633 37 H 6.517192 5.458813 7.590552 6.699452 7.673550 38 H 6.893236 5.305157 7.759356 6.383533 7.540684 39 H 8.694852 6.926563 9.576443 7.997246 9.270051 40 H 11.122613 10.213114 12.353218 11.537723 12.547856 41 H 11.112819 9.388854 12.037336 10.458835 11.743714 42 H 9.189134 8.637894 10.351389 9.863984 10.662935 43 H 2.908249 4.307755 4.241239 5.305489 5.281393 44 H 9.823981 8.502884 10.603607 9.387359 10.406508 45 H 1.080626 3.393995 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370316 3.318744 0.000000 34 H 9.910124 2.561290 1.772633 0.000000 35 H 8.162881 3.051399 4.246079 4.686576 0.000000 36 H 9.899820 2.502468 4.719873 4.512885 1.770736 37 H 8.970873 2.478176 4.894821 4.821651 1.768291 38 H 8.713556 4.021779 2.544965 3.482256 3.454437 39 H 10.416564 4.278552 4.487975 4.651807 3.448769 40 H 13.901127 4.516157 6.118426 4.701614 6.455991 41 H 12.881697 5.766111 6.551620 6.204150 5.486886 42 H 11.964203 4.685929 3.630315 2.540547 6.708151 43 H 6.614303 5.154662 4.596278 5.166259 5.904620 44 H 11.432610 6.842592 4.767229 5.174700 7.102948 45 H 4.570280 6.834517 5.858841 6.894018 6.664708 46 H 4.584586 5.546179 4.578839 5.999522 3.685678 47 H 2.667728 8.937567 7.673739 8.976724 8.131366 48 H 2.667348 8.015275 6.767210 8.330999 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935386 4.792731 0.000000 39 H 3.061804 4.609112 2.381027 0.000000 40 H 4.977627 6.181689 5.966468 4.938707 0.000000 41 H 4.436653 6.201676 4.705754 2.493301 4.286134 42 H 6.206936 6.988943 4.556935 5.337541 4.233908 43 H 6.830301 5.665762 6.565534 8.234425 9.341177 44 H 7.102124 8.264601 3.738328 4.569017 6.585347 45 H 7.989630 6.769787 7.381884 9.192466 11.158700 46 H 5.410852 4.802988 4.450150 5.924948 9.460837 47 H 9.690219 8.521583 8.767000 10.624911 13.251721 48 H 7.718273 7.075590 6.509121 7.981520 11.877628 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392879 7.468903 0.000000 44 H 5.468204 4.156292 9.291952 0.000000 45 H 11.550354 9.158214 2.244290 10.207653 0.000000 46 H 8.378570 8.120926 4.776530 7.797447 4.282076 47 H 13.082081 11.137440 4.688801 11.499777 2.448287 48 H 10.402375 10.322908 6.323709 9.440947 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900778 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4004055797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3605894349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-125006.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3336 450. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000694 -0.000003246 -0.000002024 2 9 0.000000413 -0.000003350 -0.000000762 3 9 0.000000112 0.000000013 -0.000000526 4 8 -0.000000221 0.000001388 0.000000642 5 7 -0.000000433 -0.000001756 0.000002835 6 7 0.000000378 0.000000150 -0.000001453 7 7 -0.000000943 -0.000000141 0.000003953 8 7 -0.000000924 -0.000002101 0.000005027 9 7 -0.000000514 0.000004797 0.000000426 10 6 -0.000000018 -0.000000277 0.000000009 11 6 0.000000445 -0.000000588 -0.000001857 12 6 -0.000000127 -0.000001847 0.000001345 13 6 0.000000050 -0.000000202 -0.000000170 14 6 0.000000595 0.000001007 -0.000003099 15 6 0.000000342 -0.000001119 -0.000001649 16 6 0.000000275 -0.000001698 -0.000000612 17 6 -0.000000139 0.000001384 0.000000164 18 6 0.000000473 -0.000000674 -0.000001208 19 6 0.000000203 -0.000001710 -0.000000689 20 6 -0.000000062 0.000001508 0.000000037 21 6 -0.000000666 -0.000002839 0.000003701 22 6 0.000000492 -0.000002433 -0.000001776 23 6 0.000000092 -0.000000052 -0.000000420 24 6 0.000000152 0.000000496 -0.000000956 25 6 -0.000001036 -0.000000639 0.000005215 26 6 0.000000132 -0.000000271 -0.000001103 27 6 -0.000000111 0.000002365 -0.000000454 28 6 0.000000036 0.000000816 -0.000000385 29 6 -0.000000447 0.000003460 -0.000000394 30 6 -0.000000281 0.000002685 -0.000000140 31 6 0.000000283 0.000004041 -0.000000189 32 1 0.000000634 -0.000001801 -0.000002376 33 1 -0.000000244 -0.000001626 0.000001663 34 1 0.000000026 -0.000003167 0.000000794 35 1 0.000000416 0.000002199 -0.000002588 36 1 0.000000599 0.000001333 -0.000003183 37 1 0.000000915 0.000000713 -0.000004419 38 1 -0.000000510 0.000001435 0.000001894 39 1 -0.000000283 0.000002597 0.000000480 40 1 0.000000413 -0.000002914 -0.000001004 41 1 -0.000000242 0.000002758 0.000000242 42 1 -0.000000404 -0.000004226 0.000003129 43 1 0.000000566 -0.000003403 -0.000001712 44 1 -0.000001378 0.000000421 0.000006228 45 1 0.000000420 -0.000001643 -0.000001375 46 1 -0.000000050 0.000002898 -0.000000553 47 1 0.000000186 0.000000338 -0.000000740 48 1 -0.000000308 0.000004923 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 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 0.000000517 RMS 0.000000062 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 3.23D-11 DEPred=-1.86D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-7.56405802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29008 0.70992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 0.00000 2.73092 R9 2.53008 0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 -0.00000 0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 -0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 -0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 -0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 0.00000 -0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 -0.00000 0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 -0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 -0.00000 0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11346 0.00000 -0.00000 0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 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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 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.059079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564374 2.599745 2 9 0 -3.557551 -0.955311 1.729925 3 9 0 -6.923243 -0.957192 -1.512705 4 8 0 -0.782805 0.323103 -1.210243 5 7 0 -2.190554 1.985936 0.815606 6 7 0 1.565211 -1.041312 0.233664 7 7 0 -1.982728 2.729269 -0.292239 8 7 0 -3.806396 3.454602 0.811084 9 7 0 8.667103 0.760880 -1.745553 10 6 0 -1.503992 -0.181536 -0.113308 11 6 0 -0.863007 -1.542942 0.272742 12 6 0 -1.380973 0.814010 1.059729 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470670 -0.935653 15 6 0 0.493458 -1.360920 0.887019 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407210 -0.213260 -1.795954 18 6 0 2.658376 -0.932553 1.061916 19 6 0 -5.260544 -0.969104 0.133823 20 6 0 -4.733947 -0.399373 -2.159470 21 6 0 -3.286358 2.421588 1.449619 22 6 0 2.399050 -1.179718 2.382772 23 6 0 -5.637134 -0.774503 -1.182900 24 6 0 3.955789 -0.572924 0.480533 25 6 0 -2.976783 3.597031 -0.247057 26 6 0 5.120955 -0.528531 1.253776 27 6 0 4.037086 -0.265664 -0.881601 28 6 0 6.333033 -0.185157 0.687669 29 6 0 5.244466 0.078332 -1.459408 30 6 0 6.401146 0.120764 -0.675782 31 6 0 7.651175 0.474070 -1.265736 32 1 0 -1.516319 -1.984650 1.025793 33 1 0 -0.338654 1.115815 1.145265 34 1 0 -1.705262 0.377014 1.998952 35 1 0 -0.101528 -2.047639 -1.677064 36 1 0 -1.756193 -2.607060 -1.386138 37 1 0 -0.393820 -3.444338 -0.632721 38 1 0 -1.026853 1.259211 -1.300684 39 1 0 -2.679465 0.074666 -2.539641 40 1 0 -5.971752 -1.258840 0.891603 41 1 0 -5.066911 -0.258239 -3.176690 42 1 0 -3.653784 1.967928 2.354808 43 1 0 3.073763 -1.158455 3.221041 44 1 0 -3.098799 4.356371 -1.001097 45 1 0 5.085983 -0.768472 2.306847 46 1 0 3.137376 -0.300069 -1.477291 47 1 0 7.227811 -0.154525 1.292077 48 1 0 5.298365 0.314783 -2.512193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518637 4.240065 6.279779 0.000000 5 N 4.941210 3.369807 6.039982 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075659 4.858875 7 N 5.852260 4.488357 6.283966 2.841158 1.350206 8 N 7.008601 4.511489 5.880363 4.799391 2.183562 9 N 9.328481 12.824446 15.686455 9.475176 11.222701 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809209 12 C 3.543377 2.883947 6.361709 2.398242 1.445140 13 C 4.970095 2.361554 4.124101 2.411435 2.822542 14 C 3.954064 4.140884 6.358497 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290743 16 C 5.210174 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520934 2.334078 2.340035 4.850409 4.315314 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399348 5.780869 4.212633 1.338862 22 C 1.710311 5.996471 10.105910 5.029158 5.791532 23 C 7.462316 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066797 5.110368 6.666151 25 C 6.972017 4.996956 6.157707 4.057077 2.083995 26 C 4.692372 8.702030 12.365269 6.453763 7.744205 27 C 4.963143 8.060657 11.000242 4.866827 6.836207 28 C 6.063410 9.975124 13.459813 7.382110 8.796679 29 C 6.277319 9.418904 12.211809 6.037382 8.005883 30 C 6.748412 10.301505 13.394095 7.206645 8.917422 31 C 8.171194 11.689852 14.646609 8.435513 10.172382 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236821 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974419 6.910274 2.510473 5.181424 36 H 4.820698 3.960179 5.425541 3.092617 5.111943 37 H 3.909473 4.667605 7.042274 3.831247 5.900320 38 H 5.131434 4.526934 6.302762 0.971616 2.522105 39 H 6.390511 4.478961 4.486533 2.329451 3.892258 40 H 6.938965 2.573574 2.603272 5.817686 4.983152 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648165 2.990831 5.848363 4.863903 2.123795 43 H 2.442501 6.799927 11.062956 6.058416 6.586832 44 H 7.925242 5.990234 6.566740 4.655623 3.121583 45 H 4.421344 8.664781 12.603417 6.928501 7.922030 46 H 4.892425 7.452357 10.082119 3.978376 6.234584 47 H 6.760321 10.823909 14.448647 8.405932 9.670274 48 H 7.097917 9.901311 12.328204 6.218985 8.363666 6 7 8 9 10 6 N 0.000000 7 N 5.204011 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927285 13.014634 0.000000 10 C 3.206183 2.955333 4.401939 10.344251 0.000000 11 C 2.479799 4.452502 5.824844 10.010200 1.553488 12 C 3.578352 2.420361 3.594055 10.432461 1.543457 13 C 4.636147 3.281026 4.147211 11.760413 1.526419 14 C 2.980717 5.377093 6.881298 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245545 12.877115 2.557947 17 C 5.434151 3.598442 4.517656 12.113650 2.540580 18 C 1.375804 6.064859 7.816861 6.845027 4.389815 19 C 6.826867 4.960199 4.705572 14.159952 3.846170 20 C 6.768942 4.565541 4.953552 13.457550 3.829731 21 C 6.083416 2.197314 1.321092 12.484082 3.520770 22 C 2.309352 6.452584 7.902828 7.752256 4.739253 23 C 7.345177 5.140466 5.021246 14.397402 4.310279 24 C 2.448508 6.838687 8.751100 5.378752 5.505909 25 C 6.509611 1.320303 1.352112 12.077638 4.057656 26 C 3.734553 7.966539 9.785649 4.820137 6.773422 27 C 2.820570 6.749454 8.844534 4.820504 5.594720 28 C 4.865311 8.866001 10.773630 3.501919 7.877851 29 C 4.202024 7.786018 9.923328 3.501742 6.886305 30 C 5.056064 8.788671 10.840626 2.586256 7.930887 31 C 6.448530 9.942117 12.019679 1.159566 9.250675 32 H 3.318611 4.916887 5.905592 10.905062 2.132821 33 H 3.018098 2.715259 4.196050 9.465012 2.150614 34 H 3.977925 3.295398 3.911182 11.034248 2.194112 35 H 2.727929 5.317471 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765713 10.959803 2.750794 37 H 3.219155 6.383884 7.831068 10.050999 3.485419 38 H 3.790176 2.022802 4.123733 9.716945 1.926986 39 H 5.191716 3.547278 4.890941 11.395002 2.708223 40 H 7.568753 5.763576 5.187658 15.010994 4.704393 41 H 7.498584 5.172760 5.592533 13.845934 4.699424 42 H 6.386915 3.221634 2.148621 13.041249 3.915788 43 H 3.348711 7.281870 8.626980 7.722458 5.747007 44 H 7.239656 2.096558 2.144267 12.325511 4.891235 45 H 4.094919 8.303982 9.957212 5.620078 7.044815 46 H 2.438957 6.066028 8.218892 5.636973 4.839090 47 H 5.828522 9.780611 11.619418 3.483780 8.844219 48 H 4.828578 7.985753 10.188195 3.483552 7.230010 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838853 4.483989 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432149 5.994420 5.376885 22 C 3.901945 4.473697 6.137179 4.769697 2.429278 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993958 5.289875 3.574060 25 C 5.581897 3.464031 3.998316 6.491622 6.157109 26 C 6.148110 6.641923 8.275844 6.581949 4.716049 27 C 5.193733 5.855751 7.017964 5.293058 4.109125 28 C 7.334763 7.787339 9.377852 7.640416 5.960101 29 C 6.552106 7.126269 8.283905 6.557426 5.490832 30 C 7.512359 8.003372 9.385779 7.633685 6.287966 31 C 8.884061 9.332900 10.683616 8.931554 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718290 3.897201 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640806 6.466017 41 H 5.587651 5.716913 3.413998 5.323700 6.974764 42 H 4.944659 2.859096 3.758294 6.230448 5.516815 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436096 4.443676 4.779940 7.212148 7.011185 45 H 6.334657 6.773557 8.533612 6.910622 4.843366 46 H 4.539869 5.300294 6.186464 4.506412 3.702117 47 H 8.272127 8.666210 10.353242 8.623485 6.853537 48 H 7.012097 7.590877 8.540863 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410793 4.182197 6.836697 4.138299 4.804046 22 C 6.631744 7.218618 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525769 4.135537 7.347487 5.119592 4.766151 26 C 9.090102 9.062552 2.502867 10.451025 10.430054 27 C 8.091990 7.500422 2.474437 9.379331 8.864640 28 C 10.282386 10.051941 3.768524 11.633244 11.429354 29 C 9.407856 8.663128 3.750576 10.676644 10.014340 30 C 10.429536 9.877763 4.258803 11.740455 11.245540 31 C 11.772419 11.092404 5.685472 13.067287 12.448008 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651273 4.234474 5.202709 35 H 4.557749 3.782408 4.045058 5.572970 4.940526 36 H 3.381211 2.936679 5.318398 4.156159 3.786679 37 H 4.560057 4.568751 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895571 4.994731 4.151019 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391506 1.079593 42 H 3.353318 4.695445 7.065955 4.017538 5.210525 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393300 4.648489 8.085406 5.858488 5.160683 45 H 9.206245 9.448575 2.733140 10.574163 10.794223 46 H 7.338496 6.552914 2.660272 8.577200 7.901452 47 H 11.206771 11.074433 4.640910 12.568377 12.452180 48 H 9.750495 8.750935 4.615154 10.960854 10.063882 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761439 8.801050 0.000000 24 C 7.896513 2.531827 9.738163 0.000000 25 C 2.087154 7.657214 5.202267 8.122713 0.000000 26 C 8.912041 3.017854 11.033331 1.399103 9.211196 27 C 8.141790 3.764942 9.692277 1.398724 8.032274 28 C 9.995418 4.397585 12.129768 2.417553 10.092143 29 C 9.312800 4.943827 10.918470 2.418304 9.024410 30 C 10.181299 5.202190 12.082171 2.792497 10.010684 31 C 11.436590 6.605410 13.347095 4.219186 11.124032 32 H 4.767347 4.221306 4.829483 5.677520 5.908322 33 H 3.238307 3.780995 6.088313 4.662182 3.880042 34 H 2.642331 4.406372 5.187465 5.937632 4.126722 35 H 6.316112 4.846488 5.701579 4.826161 6.494175 36 H 5.972455 5.788612 4.296659 6.344202 6.424803 37 H 6.863818 4.692742 5.909573 5.329489 7.510080 38 H 3.744416 5.590442 5.040293 5.599659 3.221453 39 H 4.668036 7.182963 3.362981 7.318977 4.213240 40 H 4.590018 8.502951 2.156412 9.959695 5.817720 41 H 5.635119 9.354000 2.137026 9.740812 5.273944 42 H 1.077114 6.822409 4.895915 8.238594 3.143566 43 H 7.510378 1.076282 9.768410 2.937890 8.441058 44 H 3.128030 8.504422 5.727310 8.732719 1.077061 45 H 9.000412 2.719283 11.276685 2.156618 9.517786 46 H 7.565618 4.027282 8.792257 2.139469 7.354169 47 H 10.826307 5.055449 13.115514 3.397027 10.980749 48 H 9.686695 5.882198 11.069720 3.398080 9.185972 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702892 5.016350 6.812733 6.247553 7.052038 34 H 6.926221 6.456406 8.163926 7.768409 8.540124 35 H 6.178336 4.575623 7.103829 5.757323 6.927431 36 H 7.654057 6.268873 8.694934 7.498394 8.630632 37 H 6.517173 5.458832 7.590537 6.699468 7.673550 38 H 6.893246 5.305126 7.759361 6.383503 7.540672 39 H 8.694851 6.926542 9.576439 7.997224 9.270038 40 H 11.122620 10.213104 12.353223 11.537713 12.547853 41 H 11.112817 9.388836 12.037331 10.458815 11.743701 42 H 9.189158 8.637867 10.351408 9.863958 10.662932 43 H 2.908252 4.307753 4.241241 5.305487 5.281393 44 H 9.824005 8.502843 10.603625 9.387318 10.406496 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370312 3.318743 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502468 4.719875 4.512884 1.770736 37 H 8.970874 2.478177 4.894821 4.821650 1.768291 38 H 8.713543 4.021779 2.544965 3.482256 3.454438 39 H 10.416549 4.278553 4.487976 4.651808 3.448765 40 H 13.901123 4.516159 6.118425 4.701614 6.455988 41 H 12.881681 5.766113 6.551620 6.204151 5.486880 42 H 11.964198 4.685927 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596274 5.166261 5.904621 44 H 11.432595 6.842593 4.767229 5.174700 7.102951 45 H 4.570281 6.834514 5.858882 6.894052 6.664690 46 H 4.584586 5.546180 4.578789 5.999487 3.685703 47 H 2.667728 8.937565 7.673767 8.976748 8.131352 48 H 2.667348 8.015276 6.767173 8.330972 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792731 0.000000 39 H 3.061806 4.609111 2.381027 0.000000 40 H 4.977624 6.181689 5.966467 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206935 6.988942 4.556936 5.337543 4.233908 43 H 6.830302 5.665763 6.565528 8.234421 9.341183 44 H 7.102128 8.264603 3.738330 4.569022 6.585345 45 H 7.989613 6.769754 7.381907 9.192471 11.158713 46 H 5.410871 4.803027 4.450095 5.924918 9.460819 47 H 9.690206 8.521560 8.767014 10.624910 13.251730 48 H 7.718287 7.075619 6.509077 7.981490 11.877611 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468208 4.156292 9.291947 0.000000 45 H 11.550358 9.158259 2.244297 10.207701 0.000000 46 H 8.378545 8.120877 4.776526 7.797376 4.282076 47 H 13.082080 11.137473 4.688805 11.499813 2.448288 48 H 10.402348 10.322866 6.323706 9.440880 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006710644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608549166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1598 1394. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000582 -0.000003137 -0.000001987 2 9 0.000000403 -0.000003325 -0.000000880 3 9 0.000000120 0.000000012 -0.000000528 4 8 -0.000000243 0.000001409 0.000000625 5 7 -0.000000671 -0.000001720 0.000002951 6 7 0.000000245 0.000000157 -0.000001283 7 7 -0.000000446 0.000000071 0.000004162 8 7 -0.000000577 -0.000001805 0.000005510 9 7 -0.000000418 0.000004815 0.000000384 10 6 0.000000040 -0.000000286 0.000000018 11 6 0.000000438 -0.000000656 -0.000001826 12 6 -0.000000176 -0.000001782 0.000001324 13 6 0.000000041 -0.000000216 -0.000000083 14 6 0.000000597 0.000001008 -0.000003090 15 6 0.000000551 -0.000001102 -0.000001844 16 6 0.000000217 -0.000001745 -0.000000482 17 6 -0.000000121 0.000001408 0.000000126 18 6 0.000000247 -0.000000562 -0.000001462 19 6 0.000000305 -0.000001693 -0.000000701 20 6 -0.000000130 0.000001501 0.000000010 21 6 -0.000000767 -0.000003067 0.000003430 22 6 0.000000608 -0.000002614 -0.000001632 23 6 0.000000079 -0.000000060 -0.000000382 24 6 0.000000191 0.000000516 -0.000000989 25 6 -0.000001571 -0.000001063 0.000004799 26 6 0.000000223 -0.000000203 -0.000001023 27 6 -0.000000012 0.000002327 -0.000000568 28 6 0.000000098 0.000000913 -0.000000681 29 6 -0.000000181 0.000003440 -0.000000216 30 6 -0.000000160 0.000002735 -0.000000301 31 6 -0.000000258 0.000003897 0.000000070 32 1 0.000000623 -0.000001804 -0.000002373 33 1 -0.000000243 -0.000001641 0.000001647 34 1 0.000000028 -0.000003171 0.000000793 35 1 0.000000415 0.000002201 -0.000002589 36 1 0.000000599 0.000001331 -0.000003189 37 1 0.000000906 0.000000728 -0.000004422 38 1 -0.000000508 0.000001414 0.000001894 39 1 -0.000000266 0.000002608 0.000000465 40 1 0.000000415 -0.000002916 -0.000001017 41 1 -0.000000232 0.000002764 0.000000239 42 1 -0.000000389 -0.000004187 0.000003054 43 1 0.000000612 -0.000003426 -0.000001667 44 1 -0.000001347 0.000000445 0.000006229 45 1 0.000000404 -0.000001607 -0.000001344 46 1 -0.000000071 0.000002858 -0.000000544 47 1 0.000000139 0.000000369 -0.000000714 48 1 -0.000000337 0.000004860 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 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 0.000000386 RMS 0.000000045 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -5.64D-11 DEPred=-3.06D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.71616784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85570 0.14430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.706190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746740 -1.564378 2.599743 2 9 0 -3.557550 -0.955310 1.729926 3 9 0 -6.923245 -0.957191 -1.512702 4 8 0 -0.782806 0.323103 -1.210245 5 7 0 -2.190553 1.985936 0.815605 6 7 0 1.565211 -1.041311 0.233664 7 7 0 -1.982727 2.729268 -0.292241 8 7 0 -3.806390 3.454607 0.811089 9 7 0 8.667103 0.760884 -1.745549 10 6 0 -1.503992 -0.181536 -0.113310 11 6 0 -0.863007 -1.542943 0.272740 12 6 0 -1.380971 0.814009 1.059727 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774514 -2.470671 -0.935655 15 6 0 0.493457 -1.360922 0.887017 16 6 0 -3.929609 -0.773158 0.442977 17 6 0 -3.407211 -0.213261 -1.795954 18 6 0 2.658375 -0.932554 1.061915 19 6 0 -5.260544 -0.969103 0.133825 20 6 0 -4.733949 -0.399374 -2.159469 21 6 0 -3.286354 2.421590 1.449620 22 6 0 2.399050 -1.179725 2.382771 23 6 0 -5.637135 -0.774502 -1.182898 24 6 0 3.955788 -0.572924 0.480534 25 6 0 -2.976784 3.597028 -0.247060 26 6 0 5.120954 -0.528527 1.253778 27 6 0 4.037087 -0.265667 -0.881601 28 6 0 6.333032 -0.185151 0.687672 29 6 0 5.244466 0.078329 -1.459408 30 6 0 6.401146 0.120766 -0.675780 31 6 0 7.651175 0.474073 -1.265733 32 1 0 -1.516319 -1.984650 1.025791 33 1 0 -0.338652 1.115814 1.145262 34 1 0 -1.705261 0.377013 1.998950 35 1 0 -0.101528 -2.047640 -1.677065 36 1 0 -1.756193 -2.607059 -1.386141 37 1 0 -0.393822 -3.444339 -0.632723 38 1 0 -1.026855 1.259210 -1.300687 39 1 0 -2.679467 0.074665 -2.539642 40 1 0 -5.971752 -1.258838 0.891606 41 1 0 -5.066913 -0.258239 -3.176689 42 1 0 -3.653777 1.967932 2.354811 43 1 0 3.073763 -1.158465 3.221039 44 1 0 -3.098800 4.356369 -1.001099 45 1 0 5.085981 -0.768464 2.306849 46 1 0 3.137377 -0.300075 -1.477293 47 1 0 7.227808 -0.154515 1.292081 48 1 0 5.298367 0.314778 -2.512194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433334 0.000000 3 F 8.724078 4.673601 0.000000 4 O 4.518639 4.240064 6.279779 0.000000 5 N 4.941211 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337496 8.666646 3.075659 4.858872 7 N 5.852261 4.488356 6.283965 2.841157 1.350206 8 N 7.008601 4.511491 5.880370 4.799393 2.183562 9 N 9.328481 12.824445 15.686457 9.475177 11.222698 10 C 3.786647 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543378 2.883946 6.361708 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140885 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210173 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251758 9.921527 4.310581 5.664835 19 C 6.520933 2.334078 2.340035 4.850408 4.315313 20 C 7.351549 4.101265 2.349997 4.127291 4.583626 21 C 5.785894 3.399348 5.780872 4.212634 1.338861 22 C 1.710311 5.996470 10.105910 5.029161 5.791534 23 C 7.462314 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066798 5.110369 6.666149 25 C 6.972018 4.996953 6.157704 4.057075 2.083995 26 C 4.692372 8.702027 12.365269 6.453763 7.744201 27 C 4.963143 8.060657 11.000244 4.866829 6.836206 28 C 6.063410 9.975121 13.459813 7.382110 8.796674 29 C 6.277319 9.418904 12.211811 6.037384 8.005883 30 C 6.748412 10.301504 13.394096 7.206646 8.917420 31 C 8.171194 11.689851 14.646611 8.435514 10.172379 32 H 2.788438 2.392064 6.060896 3.296001 4.032905 33 H 3.236822 3.872039 7.397228 2.524694 2.072516 34 H 3.184691 2.297484 6.429554 3.339575 2.055346 35 H 4.386820 4.974420 6.910276 2.510474 5.181425 36 H 4.820697 3.960181 5.425542 3.092616 5.111943 37 H 3.909472 4.667606 7.042274 3.831247 5.900320 38 H 5.131436 4.526933 6.302761 0.971616 2.522105 39 H 6.390511 4.478960 4.486533 2.329451 3.892259 40 H 6.938963 2.573574 2.603272 5.817686 4.983151 41 H 8.298898 5.180632 2.589083 4.749572 5.408159 42 H 5.648164 2.990834 5.848369 4.863905 2.123795 43 H 2.442501 6.799926 11.062955 6.058419 6.586835 44 H 7.925243 5.990232 6.566737 4.655621 3.121582 45 H 4.421344 8.664778 12.603416 6.928501 7.922024 46 H 4.892425 7.452357 10.082121 3.978379 6.234586 47 H 6.760321 10.823905 14.448647 8.405932 9.670268 48 H 7.097917 9.901311 12.328207 6.218987 8.363667 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589603 10.927283 13.014629 0.000000 10 C 3.206183 2.955332 4.401941 10.344251 0.000000 11 C 2.479799 4.452501 5.824846 10.010200 1.553488 12 C 3.578349 2.420361 3.594055 10.432459 1.543457 13 C 4.636147 3.281025 4.147215 11.760414 1.526419 14 C 2.980719 5.377093 6.881301 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074050 4.245549 12.877115 2.557947 17 C 5.434151 3.598442 4.517662 12.113652 2.540580 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826867 4.960198 4.705578 14.159953 3.846170 20 C 6.768942 4.565541 4.953559 13.457552 3.829731 21 C 6.083413 2.197314 1.321092 12.484077 3.520771 22 C 2.309352 6.452587 7.902828 7.752256 4.739254 23 C 7.345177 5.140465 5.021253 14.397404 4.310279 24 C 2.448508 6.838685 8.751096 5.378752 5.505909 25 C 6.509609 1.320303 1.352112 12.077636 4.057654 26 C 3.734553 7.966535 9.785642 4.820137 6.773421 27 C 2.820570 6.749455 8.844533 4.820504 5.594721 28 C 4.865311 8.865998 10.773622 3.501919 7.877850 29 C 4.202024 7.786018 9.923326 3.501742 6.886305 30 C 5.056064 8.788669 10.840621 2.586256 7.930887 31 C 6.448530 9.942115 12.019673 1.159566 9.250674 32 H 3.318612 4.916886 5.905594 10.905062 2.132820 33 H 3.018095 2.715259 4.196049 9.465009 2.150613 34 H 3.977922 3.295398 3.911182 11.034245 2.194112 35 H 2.727930 5.317471 7.084605 9.207681 2.809729 36 H 4.013360 5.452002 6.765717 10.959805 2.750794 37 H 3.219158 6.383883 7.831070 10.051002 3.485419 38 H 3.790176 2.022802 4.123734 9.716947 1.926986 39 H 5.191716 3.547278 4.890947 11.395005 2.708223 40 H 7.568752 5.763575 5.187662 15.010994 4.704393 41 H 7.498585 5.172760 5.592541 13.845937 4.699424 42 H 6.386912 3.221634 2.148621 13.041243 3.915790 43 H 3.348711 7.281875 8.626981 7.722458 5.747009 44 H 7.239653 2.096558 2.144267 12.325510 4.891233 45 H 4.094920 8.303977 9.957202 5.620078 7.044813 46 H 2.438957 6.066031 8.218895 5.636973 4.839092 47 H 5.828522 9.780606 11.619408 3.483780 8.844218 48 H 4.828578 7.985755 10.188195 3.483552 7.230011 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400773 5.861077 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793243 2.523255 3.432151 5.994422 5.376885 22 C 3.901945 4.473699 6.137179 4.769696 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544371 6.993958 5.289876 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148111 6.641919 8.275843 6.581951 4.716049 27 C 5.193733 5.855750 7.017965 5.293058 4.109125 28 C 7.334763 7.787335 9.377851 7.640419 5.960101 29 C 6.552106 7.126268 8.283907 6.557426 5.490833 30 C 7.512359 8.003369 9.385780 7.633686 6.287966 31 C 8.884061 9.332898 10.683617 8.931556 7.696393 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560949 4.885730 40 H 5.153929 5.039863 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944660 2.859096 3.758298 6.230451 5.516815 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436095 4.443675 4.779937 7.212146 7.011184 45 H 6.334657 6.773552 8.533610 6.910625 4.843367 46 H 4.539869 5.300295 6.186467 4.506412 3.702117 47 H 8.272127 8.666206 10.353240 8.623488 6.853538 48 H 7.012098 7.590877 8.540865 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743600 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410795 4.182200 6.836695 4.138301 4.804049 22 C 6.631744 7.218620 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715278 1.466499 9.231357 9.083571 25 C 4.525766 4.135534 7.347486 5.119588 4.766148 26 C 9.090101 9.062552 2.502867 10.451024 10.430054 27 C 8.091990 7.500425 2.474437 9.379332 8.864643 28 C 10.282385 10.051942 3.768524 11.633243 11.429355 29 C 9.407857 8.663130 3.750576 10.676645 10.014342 30 C 10.429536 9.877765 4.258803 11.740455 11.245542 31 C 11.772418 11.092406 5.685472 13.067288 12.448010 32 H 2.762490 3.830867 4.305379 3.980724 4.797095 33 H 4.117814 4.453454 3.631106 5.440120 5.704005 34 H 2.948164 4.200757 4.651271 4.234473 5.202709 35 H 4.557751 3.782410 4.045058 5.572972 4.940528 36 H 3.381213 2.936678 5.318398 4.156161 3.786679 37 H 4.560058 4.568751 4.300787 5.513563 5.517197 38 H 3.949287 2.842456 4.895573 4.994730 4.151018 39 H 3.343304 1.079622 6.517535 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837451 3.391507 1.079593 42 H 3.353322 4.695450 7.065951 4.017543 5.210531 43 H 7.544091 8.250252 2.210294 8.889738 9.512437 44 H 5.393296 4.648486 8.085406 5.858484 5.160680 45 H 9.206243 9.448575 2.733141 10.574161 10.794223 46 H 7.338497 6.552917 2.660272 8.577201 7.901455 47 H 11.206769 11.074433 4.640910 12.568376 12.452180 48 H 9.750497 8.750938 4.615154 10.960856 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761442 8.801050 0.000000 24 C 7.896510 2.531827 9.738163 0.000000 25 C 2.087154 7.657217 5.202263 8.122712 0.000000 26 C 8.912035 3.017854 11.033330 1.399103 9.211193 27 C 8.141789 3.764942 9.692279 1.398723 8.032275 28 C 9.995411 4.397584 12.129768 2.417553 10.092140 29 C 9.312798 4.943827 10.918472 2.418304 9.024411 30 C 10.181295 5.202190 12.082172 2.792497 10.010683 31 C 11.436586 6.605410 13.347097 4.219186 11.124030 32 H 4.767348 4.221305 4.829482 5.677521 5.908320 33 H 3.238307 3.780997 6.088313 4.662179 3.880042 34 H 2.642331 4.406373 5.187464 5.937630 4.126721 35 H 6.316114 4.846487 5.701581 4.826162 6.494174 36 H 5.972457 5.788612 4.296660 6.344203 6.424800 37 H 6.863819 4.692741 5.909573 5.329491 7.510078 38 H 3.744416 5.590446 5.040292 5.599660 3.221452 39 H 4.668039 7.182965 3.362981 7.318979 4.213239 40 H 4.590020 8.502950 2.156412 9.959694 5.817716 41 H 5.635123 9.354001 2.137026 9.740813 5.273941 42 H 1.077114 6.822408 4.895921 8.238589 3.143566 43 H 7.510380 1.076282 9.768411 2.937890 8.441063 44 H 3.128030 8.504426 5.727306 8.732718 1.077061 45 H 9.000404 2.719282 11.276684 2.156618 9.517781 46 H 7.565620 4.027282 8.792259 2.139469 7.354173 47 H 10.826299 5.055449 13.115513 3.397027 10.980744 48 H 9.686695 5.882198 11.069723 3.398080 9.185974 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367460 33 H 5.702887 5.016349 6.812728 6.247551 7.052035 34 H 6.926217 6.456405 8.163922 7.768408 8.540122 35 H 6.178338 4.575623 7.103831 5.757324 6.927433 36 H 7.654059 6.268874 8.694936 7.498394 8.630633 37 H 6.517177 5.458833 7.590541 6.699470 7.673553 38 H 6.893246 5.305129 7.759361 6.383505 7.540673 39 H 8.694851 6.926545 9.576440 7.997227 9.270040 40 H 11.122618 10.213104 12.353222 11.537713 12.547852 41 H 11.112818 9.388839 12.037332 10.458818 11.743703 42 H 9.189150 8.637866 10.351400 9.863955 10.662926 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824002 8.502845 10.603622 9.387319 10.406495 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370308 3.318743 0.000000 34 H 9.910119 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970877 2.478177 4.894821 4.821650 1.768291 38 H 8.713544 4.021779 2.544966 3.482257 3.454438 39 H 10.416551 4.278552 4.487976 4.651808 3.448766 40 H 13.901123 4.516158 6.118425 4.701613 6.455990 41 H 12.881684 5.766112 6.551621 6.204151 5.486882 42 H 11.964192 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154663 4.596278 5.166262 5.904620 44 H 11.432594 6.842591 4.767229 5.174699 7.102949 45 H 4.570280 6.834515 5.858876 6.894047 6.664692 46 H 4.584586 5.546180 4.578790 5.999488 3.685702 47 H 2.667728 8.937565 7.673762 8.976743 8.131354 48 H 2.667348 8.015277 6.767173 8.330972 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935387 4.792731 0.000000 39 H 3.061804 4.609110 2.381026 0.000000 40 H 4.977626 6.181690 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705752 2.493301 4.286134 42 H 6.206939 6.988945 4.556937 5.337548 4.233913 43 H 6.830301 5.665761 6.565533 8.234423 9.341181 44 H 7.102125 8.264601 3.738329 4.569020 6.585341 45 H 7.989616 6.769759 7.381906 9.192471 11.158711 46 H 5.410870 4.803026 4.450100 5.924922 9.460821 47 H 9.690208 8.521565 8.767014 10.624911 13.251728 48 H 7.718287 7.075619 6.509081 7.981494 11.877613 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392879 7.468903 0.000000 44 H 5.468205 4.156292 9.291952 0.000000 45 H 11.550358 9.158250 2.244296 10.207696 0.000000 46 H 8.378549 8.120878 4.776526 7.797380 4.282076 47 H 13.082081 11.137463 4.688805 11.499808 2.448288 48 H 10.402352 10.322865 6.323707 9.440883 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006819503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608658049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003472 -0.000001860 2 9 0.000000374 -0.000003325 -0.000000923 3 9 0.000000142 0.000000015 -0.000000531 4 8 -0.000000208 0.000001342 0.000000627 5 7 -0.000000646 -0.000001732 0.000003322 6 7 0.000000256 0.000000012 -0.000001125 7 7 -0.000001074 -0.000000580 0.000003615 8 7 -0.000001370 -0.000002831 0.000004707 9 7 -0.000000459 0.000004804 0.000000382 10 6 0.000000076 -0.000000277 -0.000000003 11 6 0.000000417 -0.000000645 -0.000001793 12 6 -0.000000188 -0.000001789 0.000001324 13 6 0.000000043 -0.000000232 -0.000000025 14 6 0.000000631 0.000001028 -0.000003092 15 6 0.000000799 -0.000000791 -0.000001988 16 6 0.000000147 -0.000001774 -0.000000418 17 6 -0.000000136 0.000001424 0.000000065 18 6 0.000000074 -0.000000750 -0.000001823 19 6 0.000000333 -0.000001684 -0.000000731 20 6 -0.000000178 0.000001497 0.000000005 21 6 -0.000000273 -0.000002692 0.000003753 22 6 0.000000580 -0.000002310 -0.000001566 23 6 0.000000078 -0.000000076 -0.000000333 24 6 0.000000194 0.000000486 -0.000001007 25 6 -0.000000688 0.000000294 0.000005597 26 6 0.000000180 -0.000000222 -0.000000993 27 6 -0.000000008 0.000002353 -0.000000577 28 6 0.000000128 0.000000885 -0.000000633 29 6 -0.000000259 0.000003452 -0.000000202 30 6 -0.000000230 0.000002740 -0.000000360 31 6 -0.000000127 0.000003922 0.000000048 32 1 0.000000624 -0.000001817 -0.000002377 33 1 -0.000000247 -0.000001627 0.000001640 34 1 0.000000058 -0.000003161 0.000000769 35 1 0.000000405 0.000002196 -0.000002573 36 1 0.000000589 0.000001332 -0.000003184 37 1 0.000000905 0.000000734 -0.000004425 38 1 -0.000000518 0.000001432 0.000001912 39 1 -0.000000244 0.000002615 0.000000454 40 1 0.000000425 -0.000002915 -0.000001027 41 1 -0.000000229 0.000002768 0.000000232 42 1 -0.000000348 -0.000004157 0.000003002 43 1 0.000000631 -0.000003383 -0.000001600 44 1 -0.000001387 0.000000431 0.000006169 45 1 0.000000411 -0.000001623 -0.000001337 46 1 -0.000000042 0.000002878 -0.000000509 47 1 0.000000169 0.000000346 -0.000000703 48 1 -0.000000333 0.000004879 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 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 0.000000468 RMS 0.000000070 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 3.18D-11 DEPred=-7.71D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.02326733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29430 R2 3.23202 0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 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0.00737 -0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13392 D105 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.039525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746745 -1.564347 2.599759 2 9 0 -3.557559 -0.955314 1.729923 3 9 0 -6.923232 -0.957205 -1.512728 4 8 0 -0.782799 0.323108 -1.210230 5 7 0 -2.190567 1.985939 0.815608 6 7 0 1.565213 -1.041310 0.233672 7 7 0 -1.982731 2.729274 -0.292234 8 7 0 -3.806416 3.454597 0.811070 9 7 0 8.667102 0.760862 -1.745573 10 6 0 -1.503991 -0.181532 -0.113298 11 6 0 -0.863004 -1.542936 0.272757 12 6 0 -1.380983 0.814015 1.059738 13 6 0 -2.968600 -0.394066 -0.487072 14 6 0 -0.774510 -2.470668 -0.935634 15 6 0 0.493461 -1.360909 0.887031 16 6 0 -3.929611 -0.773163 0.442972 17 6 0 -3.407200 -0.213262 -1.795956 18 6 0 2.658379 -0.932545 1.061920 19 6 0 -5.260543 -0.969112 0.133810 20 6 0 -4.733934 -0.399379 -2.159480 21 6 0 -3.286380 2.421584 1.449609 22 6 0 2.399056 -1.179697 2.382780 23 6 0 -5.637126 -0.774512 -1.182915 24 6 0 3.955792 -0.572924 0.480533 25 6 0 -2.976791 3.597032 -0.247061 26 6 0 5.120968 -0.528572 1.253763 27 6 0 4.037078 -0.265629 -0.881594 28 6 0 6.333045 -0.185202 0.687651 29 6 0 5.244456 0.078362 -1.459407 30 6 0 6.401147 0.120755 -0.675793 31 6 0 7.651174 0.474056 -1.265752 32 1 0 -1.516315 -1.984642 1.025810 33 1 0 -0.338665 1.115825 1.145280 34 1 0 -1.705277 0.377019 1.998959 35 1 0 -0.101530 -2.047637 -1.677049 36 1 0 -1.756191 -2.607065 -1.386116 37 1 0 -0.393812 -3.444333 -0.632700 38 1 0 -1.026849 1.259215 -1.300673 39 1 0 -2.679451 0.074666 -2.539639 40 1 0 -5.971754 -1.258850 0.891586 41 1 0 -5.066892 -0.258245 -3.176701 42 1 0 -3.653814 1.967921 2.354792 43 1 0 3.073769 -1.158424 3.221048 44 1 0 -3.098801 4.356374 -1.001100 45 1 0 5.086004 -0.768544 2.306827 46 1 0 3.137360 -0.300004 -1.477275 47 1 0 7.227831 -0.154602 1.292049 48 1 0 5.298347 0.314841 -2.512186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433348 0.000000 3 F 8.724089 4.673600 0.000000 4 O 4.518629 4.240065 6.279779 0.000000 5 N 4.941207 3.369808 6.039981 2.975035 0.000000 6 N 2.557699 5.337505 8.666643 3.075655 4.858886 7 N 5.852252 4.488362 6.283971 2.841160 1.350206 8 N 7.008601 4.511488 5.880355 4.799389 2.183562 9 N 9.328481 12.824456 15.686442 9.475170 11.222719 10 C 3.786644 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344871 2.384911 3.809209 12 C 3.543374 2.883948 6.361708 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822541 14 C 3.954067 4.140877 6.358489 2.807251 4.993337 15 C 1.743266 4.157612 7.805713 2.977122 4.290746 16 C 5.210183 1.351978 3.580559 3.719853 3.282648 17 C 6.197015 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251771 9.921527 4.310573 5.664848 19 C 6.520945 2.334078 2.340035 4.850408 4.315313 20 C 7.351554 4.101265 2.349997 4.127290 4.583624 21 C 5.785896 3.399346 5.780860 4.212631 1.338861 22 C 1.710312 5.996485 10.105916 5.029149 5.791538 23 C 7.462323 3.583561 1.340232 4.976947 4.846953 24 C 3.971400 7.626116 11.066793 5.110361 6.666167 25 C 6.972012 4.996960 6.157710 4.057077 2.083995 26 C 4.692373 8.702050 12.365272 6.453765 7.744242 27 C 4.963142 8.060658 11.000228 4.866809 6.836199 28 C 6.063411 9.975142 13.459812 7.382112 8.796715 29 C 6.277318 9.418906 12.211793 6.037367 8.005880 30 C 6.748412 10.301515 13.394085 7.206639 8.917440 31 C 8.171194 11.689862 14.646598 8.435507 10.172400 32 H 2.788441 2.392063 6.060903 3.296002 4.032903 33 H 3.236811 3.872041 7.397228 2.524694 2.072516 34 H 3.184695 2.297486 6.429553 3.339575 2.055346 35 H 4.386824 4.974412 6.910258 2.510474 5.181424 36 H 4.820700 3.960165 5.425531 3.092626 5.111942 37 H 3.909477 4.667601 7.042271 3.831248 5.900320 38 H 5.131424 4.526936 6.302763 0.971616 2.522105 39 H 6.390508 4.478961 4.486533 2.329451 3.892256 40 H 6.938978 2.573573 2.603272 5.817686 4.983152 41 H 8.298902 5.180632 2.589083 4.749572 5.408156 42 H 5.648173 2.990824 5.848348 4.863900 2.123795 43 H 2.442502 6.799943 11.062963 6.058406 6.586835 44 H 7.925235 5.990240 6.566746 4.655624 3.121583 45 H 4.421344 8.664808 12.603426 6.928510 7.922083 46 H 4.892424 7.452348 10.082097 3.978345 6.234553 47 H 6.760322 10.823932 14.448651 8.405938 9.670322 48 H 7.097916 9.901306 12.328180 6.218963 8.363649 6 7 8 9 10 6 N 0.000000 7 N 5.204017 0.000000 8 N 7.028582 2.251488 0.000000 9 N 7.589602 10.927295 13.014656 0.000000 10 C 3.206185 2.955335 4.401937 10.344253 0.000000 11 C 2.479798 4.452503 5.824842 10.010198 1.553488 12 C 3.578364 2.420361 3.594055 10.432478 1.543457 13 C 4.636147 3.281030 4.147206 11.760410 1.526419 14 C 2.980713 5.377097 6.881293 10.012134 2.539395 15 C 1.295251 4.924611 6.456300 8.845390 2.526144 16 C 5.505343 4.074056 4.245542 12.877116 2.557947 17 C 5.434146 3.598446 4.517648 12.113637 2.540580 18 C 1.375804 6.064863 7.816874 6.845027 4.389816 19 C 6.826868 4.960204 4.705567 14.159950 3.846170 20 C 6.768937 4.565545 4.953542 13.457534 3.829731 21 C 6.083428 2.197314 1.321092 12.484106 3.520767 22 C 2.309352 6.452582 7.902836 7.752256 4.739253 23 C 7.345175 5.140470 5.021239 14.397391 4.310279 24 C 2.448508 6.838694 8.751117 5.378752 5.505911 25 C 6.509618 1.320303 1.352112 12.077650 4.057657 26 C 3.734552 7.966568 9.785693 4.820137 6.773432 27 C 2.820570 6.749436 8.844523 4.820504 5.594712 28 C 4.865310 8.866030 10.773673 3.501919 7.877860 29 C 4.202024 7.786004 9.923321 3.501742 6.886298 30 C 5.056063 8.788680 10.840646 2.586256 7.930888 31 C 6.448529 9.942126 12.019700 1.159566 9.250676 32 H 3.318611 4.916888 5.905589 10.905060 2.132821 33 H 3.018114 2.715257 4.196051 9.465034 2.150614 34 H 3.977940 3.295398 3.911182 11.034269 2.194112 35 H 2.727926 5.317473 7.084595 9.207674 2.809726 36 H 4.013356 5.452010 6.765706 10.959798 2.750796 37 H 3.219146 6.383887 7.831064 10.050986 3.485419 38 H 3.790174 2.022804 4.123730 9.716942 1.926986 39 H 5.191708 3.547279 4.890933 11.394984 2.708223 40 H 7.568755 5.763582 5.187654 15.010994 4.704393 41 H 7.498577 5.172763 5.592523 13.845912 4.699424 42 H 6.386930 3.221634 2.148621 13.041279 3.915783 43 H 3.348712 7.281864 8.626987 7.722457 5.747006 44 H 7.239660 2.096558 2.144267 12.325518 4.891237 45 H 4.094916 8.304027 9.957276 5.620079 7.044830 46 H 2.438959 6.065985 8.218854 5.636973 4.839071 47 H 5.828520 9.780651 11.619477 3.483780 8.844232 48 H 4.828579 7.985723 10.188170 3.483552 7.229997 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054098 0.000000 15 C 1.500155 2.876398 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838846 4.483993 17 C 3.538437 3.649088 1.392206 3.573107 4.871413 18 C 3.659986 4.400787 5.861077 4.259199 2.213810 19 C 4.436995 4.368967 2.443190 4.850038 5.816305 20 C 4.712493 4.803953 2.431744 4.633041 6.126289 21 C 4.793240 2.523255 3.432143 5.994415 5.376890 22 C 3.901945 4.473703 6.137181 4.769696 2.429279 23 C 5.049920 5.066327 2.783876 5.155882 6.497125 24 C 4.919847 5.544388 6.993958 5.289869 3.574059 25 C 5.581898 3.464031 3.998317 6.491623 6.157110 26 C 6.148108 6.641954 8.275851 6.581935 4.716047 27 C 5.193732 5.855748 7.017953 5.293062 4.109124 28 C 7.334761 7.787369 9.377857 7.640403 5.960100 29 C 6.552105 7.126269 8.283895 6.557427 5.490832 30 C 7.512357 8.003388 9.385777 7.633678 6.287965 31 C 8.884059 9.332917 10.683613 8.931548 7.696391 32 H 1.090417 2.802132 2.632085 2.152618 2.108910 33 H 2.846970 1.088500 3.443966 4.169305 2.625517 34 H 2.715774 1.085481 2.893252 4.193744 3.015166 35 H 2.153209 4.161257 3.517162 1.086993 2.720315 36 H 2.163795 4.222176 2.678727 1.088685 3.432351 37 H 2.157615 4.687471 3.994354 1.088450 2.727176 38 H 3.217853 2.427994 2.676879 3.756189 3.736635 39 H 3.718291 3.897200 2.125170 3.560949 4.885726 40 H 5.153928 5.039864 3.415770 5.640796 6.466022 41 H 5.587653 5.716912 3.413998 5.323696 6.974763 42 H 4.944655 2.859096 3.758284 6.230440 5.516822 43 H 4.933402 5.329784 7.130541 5.814572 3.485201 44 H 6.436098 4.443676 4.779943 7.212151 7.011185 45 H 6.334653 6.773599 8.533625 6.910602 4.843364 46 H 4.539868 5.300273 6.186444 4.506427 3.702117 47 H 8.272124 8.666248 10.353251 8.623468 6.853536 48 H 7.012097 7.590867 8.540846 6.864705 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618921 6.743595 0.000000 19 C 1.380347 2.780321 7.973208 0.000000 20 C 2.749437 1.388169 8.081335 2.420969 0.000000 21 C 3.410787 4.182188 6.836713 4.138292 4.804036 22 C 6.631753 7.218617 1.368577 7.985716 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888034 7.715270 1.466499 9.231360 9.083562 25 C 4.525773 4.135537 7.347493 5.119596 4.766152 26 C 9.090114 9.062552 2.502867 10.451035 10.430053 27 C 8.091984 7.500405 2.474437 9.379323 8.864622 28 C 10.282396 10.051938 3.768524 11.633252 11.429350 29 C 9.407850 8.663109 3.750576 10.676636 10.014320 30 C 10.429538 9.877752 4.258802 11.740454 11.245527 31 C 11.772420 11.092392 5.685472 13.067285 12.447993 32 H 2.762494 3.830874 4.305379 3.980729 4.797103 33 H 4.117815 4.453453 3.631122 5.440121 5.704004 34 H 2.948165 4.200756 4.651290 4.234474 5.202708 35 H 4.557738 3.782397 4.045056 5.572956 4.940512 36 H 3.381200 2.936680 5.318395 4.156146 3.786676 37 H 4.560054 4.568751 4.300777 5.513558 5.517196 38 H 3.949289 2.842457 4.895566 4.994732 4.151020 39 H 3.343304 1.079622 6.517525 3.859901 2.142461 40 H 2.146508 3.859155 8.637979 1.078886 3.402924 41 H 3.828914 2.159412 8.837443 3.391506 1.079593 42 H 3.353306 4.695433 7.065975 4.017525 5.210511 43 H 7.544101 8.250249 2.210294 8.889749 9.512437 44 H 5.393305 4.648491 8.085409 5.858494 5.160687 45 H 9.206264 9.448581 2.733140 10.574179 10.794228 46 H 7.338481 6.552888 2.660271 8.577183 7.901426 47 H 11.206786 11.074434 4.640910 12.568390 12.452179 48 H 9.750483 8.750910 4.615154 10.960839 10.063855 21 22 23 24 25 21 C 0.000000 22 C 6.794425 0.000000 23 C 4.761430 8.801055 0.000000 24 C 7.896533 2.531826 9.738160 0.000000 25 C 2.087155 7.657214 5.202270 8.122723 0.000000 26 C 8.912086 3.017855 11.033334 1.399103 9.211231 27 C 8.141785 3.764940 9.692264 1.398723 8.032256 28 C 9.995462 4.397585 12.129769 2.417553 10.092177 29 C 9.312799 4.943826 10.918455 2.418304 9.024396 30 C 10.181322 5.202189 12.082163 2.792497 10.010696 31 C 11.436614 6.605409 13.347086 4.219186 11.124044 32 H 4.767343 4.221307 4.829488 5.677520 5.908323 33 H 3.238309 3.780997 6.088313 4.662201 3.880040 34 H 2.642331 4.406385 5.187464 5.937652 4.126722 35 H 6.316106 4.846489 5.701565 4.826157 6.494173 36 H 5.972446 5.788612 4.296649 6.344198 6.424806 37 H 6.863814 4.692740 5.909570 5.329478 7.510081 38 H 3.744414 5.590433 5.040295 5.599654 3.221453 39 H 4.668027 7.182957 3.362981 7.318965 4.213239 40 H 4.590013 8.502963 2.156412 9.959700 5.817725 41 H 5.635109 9.353998 2.137026 9.740801 5.273944 42 H 1.077114 6.822427 4.895900 8.238619 3.143566 43 H 7.510390 1.076282 9.768417 2.937890 8.441056 44 H 3.128030 8.504419 5.727315 8.732725 1.077061 45 H 9.000475 2.719285 11.276695 2.156617 9.517839 46 H 7.565588 4.027279 8.792235 2.139469 7.354125 47 H 10.826365 5.055451 13.115519 3.397027 10.980798 48 H 9.686678 5.882196 11.069698 3.398080 9.185939 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798943 6.118282 8.060074 7.492685 8.367458 33 H 5.702929 5.016350 6.812769 6.247557 7.052059 34 H 6.926257 6.456410 8.163960 7.768416 8.540145 35 H 6.178325 4.575628 7.103818 5.757326 6.927426 36 H 7.654045 6.268878 8.694922 7.498396 8.630626 37 H 6.517147 5.458837 7.590512 6.699470 7.673537 38 H 6.893256 5.305104 7.759369 6.383484 7.540668 39 H 8.694845 6.926520 9.576431 7.997201 9.270022 40 H 11.122633 10.213098 12.353234 11.537707 12.547855 41 H 11.112811 9.388815 12.037322 10.458791 11.743683 42 H 9.189208 8.637868 10.351457 9.863963 10.662960 43 H 2.908254 4.307751 4.241243 5.305485 5.281392 44 H 9.824037 8.502821 10.603655 9.387298 10.406503 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370333 3.318738 0.000000 34 H 9.910143 2.561282 1.772633 0.000000 35 H 8.162875 3.051399 4.246088 4.686576 0.000000 36 H 9.899814 2.502467 4.719878 4.512879 1.770736 37 H 8.970860 2.478179 4.894823 4.821649 1.768291 38 H 8.713540 4.021779 2.544965 3.482256 3.454438 39 H 10.416531 4.278558 4.487975 4.651806 3.448755 40 H 13.901124 4.516162 6.118426 4.701613 6.455974 41 H 12.881662 5.766120 6.551620 6.204150 5.486866 42 H 11.964227 4.685920 3.630317 2.540548 6.708143 43 H 6.614302 5.154666 4.596273 5.166273 5.904623 44 H 11.432602 6.842595 4.767227 5.174701 7.102950 45 H 4.570281 6.834510 5.858931 6.894099 6.664672 46 H 4.584586 5.546182 4.578768 5.999475 3.685721 47 H 2.667729 8.937562 7.673812 8.976790 8.131337 48 H 2.667348 8.015277 6.767167 8.330969 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935398 4.792733 0.000000 39 H 3.061814 4.609112 2.381026 0.000000 40 H 4.977608 6.181684 5.966468 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493302 4.286134 42 H 6.206921 6.988935 4.556933 5.337532 4.233896 43 H 6.830303 5.665763 6.565516 8.234414 9.341198 44 H 7.102134 8.264606 3.738331 4.569023 6.585352 45 H 7.989594 6.769716 7.381926 9.192472 11.158733 46 H 5.410885 4.803050 4.450054 5.924887 9.460806 47 H 9.690190 8.521527 8.767030 10.624906 13.251746 48 H 7.718295 7.075630 6.509048 7.981460 11.877599 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392876 7.468923 0.000000 44 H 5.468211 4.156292 9.291940 0.000000 45 H 11.550359 9.158328 2.244303 10.207752 0.000000 46 H 8.378517 8.120854 4.776522 7.797326 4.282076 47 H 13.082075 11.137537 4.688808 11.499859 2.448289 48 H 10.402317 10.322856 6.323704 9.440840 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900772 0.0620318 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4005713705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3607552165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3328 2777. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 -0.000003061 -0.000002264 2 9 0.000000420 -0.000003342 -0.000000709 3 9 0.000000076 -0.000000001 -0.000000498 4 8 -0.000000268 0.000001436 0.000000676 5 7 -0.000000214 -0.000001770 0.000002485 6 7 0.000000507 0.000000286 -0.000001623 7 7 -0.000000483 0.000000374 0.000004365 8 7 -0.000000402 -0.000001251 0.000005449 9 7 -0.000000323 0.000004844 0.000000342 10 6 -0.000000045 -0.000000355 -0.000000007 11 6 0.000000386 -0.000000493 -0.000001901 12 6 -0.000000187 -0.000001837 0.000001344 13 6 0.000000015 -0.000000162 -0.000000352 14 6 0.000000568 0.000000946 -0.000003095 15 6 -0.000000103 -0.000001352 -0.000001409 16 6 0.000000337 -0.000001714 -0.000000646 17 6 -0.000000089 0.000001371 0.000000320 18 6 0.000000615 -0.000000559 -0.000000823 19 6 0.000000228 -0.000001724 -0.000000595 20 6 -0.000000027 0.000001510 0.000000065 21 6 -0.000001060 -0.000003089 0.000003503 22 6 0.000000569 -0.000002638 -0.000001778 23 6 0.000000087 -0.000000011 -0.000000587 24 6 0.000000185 0.000000500 -0.000000883 25 6 -0.000001731 -0.000001689 0.000004758 26 6 0.000000263 -0.000000176 -0.000001126 27 6 -0.000000078 0.000002292 -0.000000513 28 6 0.000000030 0.000000906 -0.000000619 29 6 -0.000000165 0.000003455 -0.000000351 30 6 -0.000000030 0.000002726 -0.000000142 31 6 -0.000000377 0.000003869 0.000000097 32 1 0.000000665 -0.000001786 -0.000002382 33 1 -0.000000262 -0.000001618 0.000001657 34 1 0.000000026 -0.000003184 0.000000828 35 1 0.000000442 0.000002216 -0.000002624 36 1 0.000000628 0.000001341 -0.000003180 37 1 0.000000916 0.000000705 -0.000004414 38 1 -0.000000498 0.000001412 0.000001895 39 1 -0.000000341 0.000002577 0.000000508 40 1 0.000000370 -0.000002927 -0.000000995 41 1 -0.000000236 0.000002758 0.000000251 42 1 -0.000000448 -0.000004276 0.000003241 43 1 0.000000510 -0.000003425 -0.000001824 44 1 -0.000001338 0.000000404 0.000006285 45 1 0.000000411 -0.000001592 -0.000001383 46 1 -0.000000112 0.000002856 -0.000000614 47 1 0.000000085 0.000000378 -0.000000763 48 1 -0.000000335 0.000004867 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000098 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -2.64D-11 DEPred=-2.04D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.82321891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D5 -2.88958 0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30982 -0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02676 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00001 -0.00001 0.01446 D10 -1.01143 0.00000 0.00000 0.00001 0.00001 -1.01142 D11 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0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.334461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746738 -1.564389 2.599738 2 9 0 -3.557547 -0.955307 1.729927 3 9 0 -6.923249 -0.957187 -1.512694 4 8 0 -0.782807 0.323100 -1.210250 5 7 0 -2.190547 1.985936 0.815603 6 7 0 1.565210 -1.041312 0.233662 7 7 0 -1.982724 2.729266 -0.292245 8 7 0 -3.806380 3.454611 0.811091 9 7 0 8.667102 0.760893 -1.745543 10 6 0 -1.503992 -0.181538 -0.113313 11 6 0 -0.863008 -1.542946 0.272735 12 6 0 -1.380967 0.814007 1.059724 13 6 0 -2.968605 -0.394066 -0.487074 14 6 0 -0.774515 -2.470673 -0.935660 15 6 0 0.493456 -1.360926 0.887014 16 6 0 -3.929609 -0.773156 0.442980 17 6 0 -3.407215 -0.213262 -1.795954 18 6 0 2.658374 -0.932557 1.061914 19 6 0 -5.260545 -0.969099 0.133829 20 6 0 -4.733953 -0.399373 -2.159466 21 6 0 -3.286345 2.421592 1.449622 22 6 0 2.399049 -1.179733 2.382769 23 6 0 -5.637139 -0.774500 -1.182893 24 6 0 3.955787 -0.572924 0.480535 25 6 0 -2.976781 3.597026 -0.247062 26 6 0 5.120950 -0.528519 1.253782 27 6 0 4.037088 -0.265671 -0.881601 28 6 0 6.333029 -0.185141 0.687677 29 6 0 5.244467 0.078327 -1.459407 30 6 0 6.401145 0.120771 -0.675776 31 6 0 7.651174 0.474081 -1.265728 32 1 0 -1.516321 -1.984653 1.025786 33 1 0 -0.338647 1.115810 1.145256 34 1 0 -1.705255 0.377012 1.998947 35 1 0 -0.101527 -2.047643 -1.677069 36 1 0 -1.756194 -2.607059 -1.386147 37 1 0 -0.393826 -3.444342 -0.632728 38 1 0 -1.026856 1.259207 -1.300692 39 1 0 -2.679472 0.074662 -2.539643 40 1 0 -5.971752 -1.258832 0.891612 41 1 0 -5.066919 -0.258240 -3.176685 42 1 0 -3.653765 1.967937 2.354815 43 1 0 3.073761 -1.158478 3.221037 44 1 0 -3.098798 4.356366 -1.001102 45 1 0 5.085976 -0.768451 2.306854 46 1 0 3.137380 -0.300086 -1.477295 47 1 0 7.227804 -0.154499 1.292088 48 1 0 5.298369 0.314771 -2.512193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433331 0.000000 3 F 8.724075 4.673601 0.000000 4 O 4.518643 4.240064 6.279779 0.000000 5 N 4.941213 3.369805 6.039983 2.975035 0.000000 6 N 2.557698 5.337494 8.666647 3.075660 4.858867 7 N 5.852264 4.488354 6.283965 2.841156 1.350206 8 N 7.008602 4.511491 5.880374 4.799393 2.183563 9 N 9.328481 12.824441 15.686461 9.475178 11.222688 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543380 2.883946 6.361709 2.398242 1.445140 13 C 4.970094 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140888 6.358501 2.807247 4.993338 15 C 1.743265 4.157603 7.805710 2.977131 4.290741 16 C 5.210171 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251754 9.921527 4.310583 5.664830 19 C 6.520930 2.334078 2.340035 4.850408 4.315314 20 C 7.351548 4.101265 2.349997 4.127291 4.583628 21 C 5.785894 3.399348 5.780876 4.212635 1.338862 22 C 1.710311 5.996466 10.105908 5.029165 5.791533 23 C 7.462312 3.583562 1.340232 4.976947 4.846956 24 C 3.971400 7.626099 11.066799 5.110371 6.666142 25 C 6.972021 4.996950 6.157702 4.057074 2.083995 26 C 4.692372 8.702022 12.365269 6.453763 7.744190 27 C 4.963143 8.060655 11.000248 4.866832 6.836203 28 C 6.063410 9.975116 13.459814 7.382111 8.796663 29 C 6.277319 9.418902 12.211816 6.037386 8.005877 30 C 6.748412 10.301500 13.394099 7.206647 8.917411 31 C 8.171194 11.689847 14.646614 8.435515 10.172370 32 H 2.788437 2.392064 6.060894 3.296001 4.032906 33 H 3.236826 3.872039 7.397229 2.524694 2.072516 34 H 3.184691 2.297484 6.429554 3.339575 2.055346 35 H 4.386817 4.974424 6.910283 2.510475 5.181426 36 H 4.820696 3.960187 5.425546 3.092612 5.111943 37 H 3.909469 4.667608 7.042275 3.831247 5.900320 38 H 5.131441 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329452 3.892261 40 H 6.938960 2.573574 2.603271 5.817686 4.983152 41 H 8.298898 5.180632 2.589084 4.749572 5.408161 42 H 5.648163 2.990836 5.848376 4.863906 2.123796 43 H 2.442501 6.799922 11.062953 6.058424 6.586835 44 H 7.925246 5.990228 6.566734 4.655619 3.121582 45 H 4.421344 8.664771 12.603414 6.928501 7.922011 46 H 4.892425 7.452357 10.082127 3.978384 6.234587 47 H 6.760321 10.823899 14.448647 8.405931 9.670255 48 H 7.097917 9.901310 12.328213 6.218990 8.363664 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028565 2.251488 0.000000 9 N 7.589603 10.927276 13.014617 0.000000 10 C 3.206182 2.955331 4.401942 10.344250 0.000000 11 C 2.479800 4.452500 5.824847 10.010201 1.553487 12 C 3.578344 2.420361 3.594055 10.432451 1.543457 13 C 4.636147 3.281024 4.147217 11.760414 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924610 6.456296 8.845392 2.526145 16 C 5.505339 4.074049 4.245551 12.877114 2.557947 17 C 5.434153 3.598442 4.517666 12.113656 2.540579 18 C 1.375804 6.064856 7.816853 6.845028 4.389815 19 C 6.826867 4.960197 4.705580 14.159953 3.846170 20 C 6.768944 4.565540 4.953564 13.457557 3.829731 21 C 6.083407 2.197314 1.321092 12.484066 3.520772 22 C 2.309352 6.452589 7.902826 7.752256 4.739255 23 C 7.345178 5.140464 5.021257 14.397406 4.310279 24 C 2.448508 6.838681 8.751088 5.378753 5.505908 25 C 6.509605 1.320303 1.352112 12.077628 4.057653 26 C 3.734554 7.966527 9.785629 4.820137 6.773419 27 C 2.820569 6.749454 8.844529 4.820504 5.594722 28 C 4.865311 8.865989 10.773609 3.501919 7.877848 29 C 4.202024 7.786016 9.923321 3.501742 6.886305 30 C 5.056064 8.788663 10.840611 2.586256 7.930885 31 C 6.448530 9.942108 12.019662 1.159566 9.250673 32 H 3.318612 4.916886 5.905595 10.905063 2.132820 33 H 3.018087 2.715260 4.196049 9.464999 2.150613 34 H 3.977916 3.295398 3.911182 11.034236 2.194112 35 H 2.727931 5.317471 7.084608 9.207683 2.809731 36 H 4.013361 5.451999 6.765719 10.959807 2.750793 37 H 3.219163 6.383882 7.831072 10.051009 3.485419 38 H 3.790176 2.022800 4.123734 9.716946 1.926986 39 H 5.191719 3.547278 4.890951 11.395010 2.708223 40 H 7.568752 5.763574 5.187664 15.010993 4.704393 41 H 7.498587 5.172760 5.592546 13.845943 4.699424 42 H 6.386906 3.221634 2.148621 13.041229 3.915792 43 H 3.348711 7.281878 8.626979 7.722458 5.747010 44 H 7.239650 2.096557 2.144267 12.325503 4.891232 45 H 4.094921 8.303966 9.957187 5.620078 7.044810 46 H 2.438956 6.066035 8.218897 5.636973 4.839094 47 H 5.828522 9.780594 11.619391 3.483780 8.844215 48 H 4.828578 7.985754 10.188193 3.483552 7.230012 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054105 0.000000 15 C 1.500155 2.876391 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838858 4.483988 17 C 3.538435 3.649089 1.392205 3.573111 4.871415 18 C 3.659987 4.400769 5.861077 4.259205 2.213811 19 C 4.436995 4.368967 2.443190 4.850051 5.816300 20 C 4.712491 4.803955 2.431744 4.633048 6.126290 21 C 4.793244 2.523255 3.432154 5.994424 5.376883 22 C 3.901946 4.473697 6.137179 4.769696 2.429279 23 C 5.049919 5.066328 2.783876 5.155893 6.497123 24 C 4.919849 5.544365 6.993958 5.289878 3.574060 25 C 5.581894 3.464030 3.998311 6.491619 6.157107 26 C 6.148111 6.641910 8.275842 6.581955 4.716049 27 C 5.193733 5.855747 7.017967 5.293059 4.109125 28 C 7.334764 7.787326 9.377850 7.640422 5.960102 29 C 6.552106 7.126263 8.283908 6.557427 5.490833 30 C 7.512359 8.003362 9.385780 7.633689 6.287966 31 C 8.884062 9.332890 10.683617 8.931559 7.696393 32 H 1.090417 2.802136 2.632079 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169299 2.625511 34 H 2.715774 1.085481 2.893253 4.193746 3.015155 35 H 2.153209 4.161255 3.517178 1.086993 2.720313 36 H 2.163795 4.222176 2.678733 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727179 38 H 3.217853 2.427995 2.676877 3.756185 3.736643 39 H 3.718288 3.897203 2.125170 3.560948 4.885731 40 H 5.153929 5.039863 3.415770 5.640811 6.466016 41 H 5.587650 5.716914 3.413998 5.323701 6.974764 42 H 4.944662 2.859096 3.758302 6.230455 5.516812 43 H 4.933402 5.329782 7.130540 5.814569 3.485201 44 H 6.436093 4.443675 4.779934 7.212144 7.011183 45 H 6.334658 6.773542 8.533608 6.910630 4.843368 46 H 4.539869 5.300295 6.186470 4.506410 3.702117 47 H 8.272128 8.666195 10.353239 8.623492 6.853538 48 H 7.012098 7.590874 8.540868 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618913 6.743601 0.000000 19 C 1.380347 2.780321 7.973202 0.000000 20 C 2.749437 1.388169 8.081341 2.420969 0.000000 21 C 3.410797 4.182203 6.836689 4.138304 4.804053 22 C 6.631742 7.218621 1.368577 7.985704 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888027 7.715281 1.466499 9.231356 9.083573 25 C 4.525763 4.135533 7.347483 5.119586 4.766146 26 C 9.090098 9.062553 2.502867 10.451021 10.430055 27 C 8.091991 7.500429 2.474437 9.379333 8.864647 28 C 10.282382 10.051943 3.768524 11.633241 11.429357 29 C 9.407857 8.663134 3.750576 10.676647 10.014347 30 C 10.429535 9.877768 4.258803 11.740455 11.245545 31 C 11.772417 11.092409 5.685472 13.067288 12.448014 32 H 2.762489 3.830865 4.305379 3.980722 4.797093 33 H 4.117814 4.453454 3.631100 5.440120 5.704006 34 H 2.948164 4.200758 4.651264 4.234473 5.202709 35 H 4.557756 3.782415 4.045058 5.572978 4.940534 36 H 3.381218 2.936677 5.318399 4.156166 3.786680 37 H 4.560059 4.568751 4.300791 5.513564 5.517197 38 H 3.949287 2.842456 4.895575 4.994729 4.151018 39 H 3.343303 1.079622 6.517538 3.859901 2.142460 40 H 2.146508 3.859155 8.637970 1.078886 3.402924 41 H 3.828914 2.159412 8.837453 3.391507 1.079593 42 H 3.353327 4.695455 7.065944 4.017549 5.210537 43 H 7.544089 8.250254 2.210294 8.889734 9.512437 44 H 5.393293 4.648484 8.085404 5.858480 5.160677 45 H 9.206239 9.448575 2.733141 10.574157 10.794223 46 H 7.338500 6.552923 2.660272 8.577205 7.901462 47 H 11.206765 11.074433 4.640910 12.568373 12.452181 48 H 9.750499 8.750944 4.615154 10.960859 10.063892 21 22 23 24 25 21 C 0.000000 22 C 6.794410 0.000000 23 C 4.761446 8.801049 0.000000 24 C 7.896501 2.531827 9.738164 0.000000 25 C 2.087154 7.657218 5.202261 8.122707 0.000000 26 C 8.912021 3.017854 11.033330 1.399103 9.211184 27 C 8.141784 3.764942 9.692282 1.398723 8.032274 28 C 9.995397 4.397584 12.129768 2.417553 10.092130 29 C 9.312792 4.943828 10.918476 2.418304 9.024408 30 C 10.181284 5.202190 12.082174 2.792497 10.010676 31 C 11.436575 6.605410 13.347099 4.219186 11.124023 32 H 4.767349 4.221305 4.829479 5.677521 5.908319 33 H 3.238306 3.780996 6.088313 4.662171 3.880043 34 H 2.642331 4.406369 5.187465 5.937622 4.126721 35 H 6.316116 4.846486 5.701587 4.826163 6.494174 36 H 5.972460 5.788612 4.296663 6.344205 6.424797 37 H 6.863820 4.692742 5.909574 5.329496 7.510077 38 H 3.744416 5.590451 5.040292 5.599661 3.221450 39 H 4.668042 7.182967 3.362981 7.318982 4.213238 40 H 4.590023 8.502947 2.156412 9.959693 5.817713 41 H 5.635127 9.354002 2.137026 9.740817 5.273940 42 H 1.077115 6.822402 4.895928 8.238579 3.143566 43 H 7.510377 1.076282 9.768409 2.937890 8.441066 44 H 3.128030 8.504427 5.727303 8.732715 1.077061 45 H 9.000388 2.719282 11.276682 2.156618 9.517769 46 H 7.565620 4.027282 8.792264 2.139469 7.354177 47 H 10.826282 5.055449 13.115512 3.397027 10.980732 48 H 9.686692 5.882198 11.069728 3.398080 9.185975 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426689 32 H 6.798947 6.118282 8.060078 7.492685 8.367460 33 H 5.702876 5.016343 6.812717 6.247544 7.052025 34 H 6.926207 6.456400 8.163912 7.768402 8.540113 35 H 6.178340 4.575623 7.103833 5.757324 6.927434 36 H 7.654062 6.268874 8.694939 7.498395 8.630635 37 H 6.517185 5.458835 7.590549 6.699474 7.673559 38 H 6.893245 5.305132 7.759360 6.383508 7.540674 39 H 8.694854 6.926551 9.576443 7.997233 9.270045 40 H 11.122615 10.213105 12.353219 11.537714 12.547851 41 H 11.112820 9.388845 12.037336 10.458825 11.743708 42 H 9.189135 8.637860 10.351384 9.863947 10.662914 43 H 2.908251 4.307754 4.241241 5.305488 5.281393 44 H 9.823994 8.502845 10.603613 9.387318 10.406489 45 H 1.080626 3.393994 2.125353 3.863531 3.378826 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.370299 3.318744 0.000000 34 H 9.910110 2.561289 1.772633 0.000000 35 H 8.162883 3.051399 4.246078 4.686576 0.000000 36 H 9.899823 2.502469 4.719872 4.512886 1.770736 37 H 8.970883 2.478176 4.894820 4.821650 1.768291 38 H 8.713544 4.021779 2.544967 3.482257 3.454439 39 H 10.416556 4.278550 4.487977 4.651808 3.448770 40 H 13.901122 4.516158 6.118425 4.701613 6.455996 41 H 12.881690 5.766109 6.551622 6.204152 5.486887 42 H 11.964179 4.685932 3.630312 2.540547 6.708157 43 H 6.614304 5.154662 4.596279 5.166259 5.904618 44 H 11.432587 6.842589 4.767230 5.174699 7.102949 45 H 4.570280 6.834516 5.858864 6.894035 6.664695 46 H 4.584586 5.546180 4.578788 5.999486 3.685699 47 H 2.667728 8.937566 7.673749 8.976731 8.131357 48 H 2.667348 8.015276 6.767167 8.330968 5.952925 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935384 4.792731 0.000000 39 H 3.061800 4.609109 2.381026 0.000000 40 H 4.977633 6.181692 5.966465 4.938707 0.000000 41 H 4.436651 6.201674 4.705752 2.493301 4.286134 42 H 6.206945 6.988947 4.556938 5.337553 4.233918 43 H 6.830300 5.665761 6.565539 8.234426 9.341177 44 H 7.102121 8.264600 3.738327 4.569019 6.585338 45 H 7.989620 6.769769 7.381904 9.192473 11.158706 46 H 5.410868 4.803026 4.450106 5.924929 9.460824 47 H 9.690212 8.521574 8.767011 10.624914 13.251724 48 H 7.718286 7.075621 6.509084 7.981501 11.877615 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392880 7.468897 0.000000 44 H 5.468203 4.156292 9.291956 0.000000 45 H 11.550359 9.158231 2.244295 10.207686 0.000000 46 H 8.378556 8.120877 4.776527 7.797385 4.282076 47 H 13.082083 11.137444 4.688804 11.499796 2.448288 48 H 10.402360 10.322860 6.323707 9.440884 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007267188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609105765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.chk" B after Tr= -0.000000 -0.000001 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 809 239. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000686 -0.000003449 -0.000001885 2 9 0.000000408 -0.000003359 -0.000000818 3 9 0.000000133 0.000000022 -0.000000547 4 8 -0.000000220 0.000001310 0.000000572 5 7 -0.000000654 -0.000001675 0.000003300 6 7 0.000000118 0.000000012 -0.000001466 7 7 -0.000001485 -0.000000845 0.000003475 8 7 -0.000001677 -0.000003155 0.000004404 9 7 -0.000000449 0.000004809 0.000000392 10 6 0.000000034 -0.000000241 0.000000103 11 6 0.000000497 -0.000000691 -0.000001822 12 6 -0.000000154 -0.000001808 0.000001358 13 6 0.000000094 -0.000000256 -0.000000004 14 6 0.000000621 0.000001088 -0.000003067 15 6 0.000000670 -0.000000792 -0.000001798 16 6 0.000000187 -0.000001693 -0.000000607 17 6 -0.000000156 0.000001419 0.000000057 18 6 0.000000275 -0.000000783 -0.000001449 19 6 0.000000219 -0.000001698 -0.000000760 20 6 -0.000000123 0.000001505 -0.000000003 21 6 -0.000000091 -0.000002650 0.000003988 22 6 0.000000345 -0.000002336 -0.000001577 23 6 0.000000107 -0.000000099 -0.000000236 24 6 0.000000164 0.000000467 -0.000001096 25 6 -0.000000160 0.000000731 0.000005832 26 6 0.000000282 -0.000000191 -0.000000974 27 6 0.000000008 0.000002377 -0.000000683 28 6 0.000000129 0.000000909 -0.000000786 29 6 -0.000000143 0.000003470 -0.000000143 30 6 -0.000000147 0.000002750 -0.000000321 31 6 -0.000000292 0.000003878 0.000000091 32 1 0.000000641 -0.000001838 -0.000002382 33 1 -0.000000245 -0.000001640 0.000001643 34 1 0.000000062 -0.000003119 0.000000732 35 1 0.000000394 0.000002186 -0.000002571 36 1 0.000000582 0.000001327 -0.000003189 37 1 0.000000911 0.000000732 -0.000004431 38 1 -0.000000512 0.000001464 0.000001905 39 1 -0.000000233 0.000002624 0.000000445 40 1 0.000000459 -0.000002909 -0.000001021 41 1 -0.000000249 0.000002766 0.000000227 42 1 -0.000000345 -0.000004143 0.000002995 43 1 0.000000635 -0.000003390 -0.000001613 44 1 -0.000001429 0.000000453 0.000006134 45 1 0.000000377 -0.000001635 -0.000001302 46 1 -0.000000056 0.000002884 -0.000000514 47 1 0.000000138 0.000000338 -0.000000702 48 1 -0.000000358 0.000004873 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006134 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000787 RMS 0.000000096 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 3.05D-11 DEPred=-3.33D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.42714987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782200D-03 Quartic linear search produced a step of -0.74929. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 -0.00000 2.49650 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 0.00000 2.64374 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 2.69605 -0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.152541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746744 -1.564336 2.599765 2 9 0 -3.557563 -0.955310 1.729923 3 9 0 -6.923230 -0.957206 -1.512735 4 8 0 -0.782797 0.323103 -1.210228 5 7 0 -2.190567 1.985939 0.815604 6 7 0 1.565214 -1.041313 0.233676 7 7 0 -1.982731 2.729269 -0.292241 8 7 0 -3.806408 3.454604 0.811068 9 7 0 8.667096 0.760869 -1.745578 10 6 0 -1.503991 -0.181535 -0.113297 11 6 0 -0.863005 -1.542938 0.272762 12 6 0 -1.380984 0.814015 1.059738 13 6 0 -2.968599 -0.394069 -0.487073 14 6 0 -0.774511 -2.470674 -0.935626 15 6 0 0.493460 -1.360910 0.887036 16 6 0 -3.929611 -0.773162 0.442970 17 6 0 -3.407196 -0.213267 -1.795958 18 6 0 2.658379 -0.932545 1.061924 19 6 0 -5.260543 -0.969111 0.133806 20 6 0 -4.733929 -0.399384 -2.159483 21 6 0 -3.286376 2.421590 1.449607 22 6 0 2.399056 -1.179690 2.382784 23 6 0 -5.637124 -0.774514 -1.182920 24 6 0 3.955791 -0.572924 0.480534 25 6 0 -2.976791 3.597027 -0.247071 26 6 0 5.120973 -0.528598 1.253757 27 6 0 4.037070 -0.265602 -0.881587 28 6 0 6.333049 -0.185226 0.687643 29 6 0 5.244447 0.078391 -1.459401 30 6 0 6.401143 0.120758 -0.675795 31 6 0 7.651169 0.474062 -1.265755 32 1 0 -1.516316 -1.984641 1.025817 33 1 0 -0.338666 1.115824 1.145281 34 1 0 -1.705280 0.377021 1.998959 35 1 0 -0.101534 -2.047643 -1.677044 36 1 0 -1.756192 -2.607075 -1.386105 37 1 0 -0.393809 -3.444336 -0.632689 38 1 0 -1.026846 1.259210 -1.300673 39 1 0 -2.679446 0.074659 -2.539640 40 1 0 -5.971756 -1.258846 0.891582 41 1 0 -5.066886 -0.258252 -3.176706 42 1 0 -3.653808 1.967933 2.354795 43 1 0 3.073769 -1.158411 3.221052 44 1 0 -3.098801 4.356366 -1.001113 45 1 0 5.086015 -0.768594 2.306815 46 1 0 3.137347 -0.299958 -1.477262 47 1 0 7.227839 -0.154647 1.292035 48 1 0 5.298332 0.314891 -2.512176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433351 0.000000 3 F 8.724091 4.673601 0.000000 4 O 4.518625 4.240065 6.279779 0.000000 5 N 4.941202 3.369807 6.039980 2.975035 0.000000 6 N 2.557699 5.337507 8.666643 3.075653 4.858887 7 N 5.852246 4.488359 6.283966 2.841158 1.350206 8 N 7.008595 4.511492 5.880366 4.799392 2.183562 9 N 9.328481 12.824455 15.686435 9.475163 11.222713 10 C 3.786642 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119177 6.344872 2.384911 3.809208 12 C 3.543369 2.883948 6.361708 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822541 14 C 3.954069 4.140876 6.358489 2.807253 4.993337 15 C 1.743266 4.157614 7.805714 2.977121 4.290745 16 C 5.210185 1.351978 3.580559 3.719853 3.282647 17 C 6.197014 3.606254 3.605018 2.741942 3.624493 18 C 2.533469 6.251774 9.921527 4.310570 5.664847 19 C 6.520947 2.334078 2.340035 4.850408 4.315313 20 C 7.351554 4.101265 2.349997 4.127290 4.583624 21 C 5.785891 3.399349 5.780868 4.212633 1.338862 22 C 1.710312 5.996489 10.105918 5.029146 5.791536 23 C 7.462325 3.583561 1.340232 4.976947 4.846953 24 C 3.971400 7.626118 11.066792 5.110357 6.666165 25 C 6.972006 4.996956 6.157704 4.057075 2.083995 26 C 4.692373 8.702057 12.365274 6.453767 7.744255 27 C 4.963141 8.060653 11.000220 4.866795 6.836180 28 C 6.063411 9.975148 13.459812 7.382112 8.796724 29 C 6.277317 9.418901 12.211783 6.037353 8.005861 30 C 6.748412 10.301515 13.394080 7.206632 8.917435 31 C 8.171193 11.689862 14.646591 8.435500 10.172394 32 H 2.788442 2.392065 6.060906 3.296002 4.032902 33 H 3.236804 3.872040 7.397228 2.524694 2.072516 34 H 3.184691 2.297485 6.429553 3.339575 2.055346 35 H 4.386828 4.974409 6.910253 2.510473 5.181422 36 H 4.820701 3.960162 5.425530 3.092632 5.111944 37 H 3.909479 4.667604 7.042274 3.831248 5.900320 38 H 5.131419 4.526935 6.302762 0.971616 2.522105 39 H 6.390506 4.478961 4.486533 2.329451 3.892256 40 H 6.938982 2.573573 2.603272 5.817686 4.983151 41 H 8.298902 5.180632 2.589083 4.749572 5.408156 42 H 5.648168 2.990832 5.848362 4.863903 2.123796 43 H 2.442502 6.799947 11.062965 6.058401 6.586831 44 H 7.925229 5.990235 6.566739 4.655622 3.121582 45 H 4.421346 8.664820 12.603432 6.928517 7.922109 46 H 4.892421 7.452337 10.082085 3.978321 6.234518 47 H 6.760323 10.823941 14.448653 8.405941 9.670339 48 H 7.097915 9.901297 12.328167 6.218944 8.363620 6 7 8 9 10 6 N 0.000000 7 N 5.204017 0.000000 8 N 7.028583 2.251488 0.000000 9 N 7.589601 10.927287 13.014644 0.000000 10 C 3.206186 2.955333 4.401941 10.344248 0.000000 11 C 2.479798 4.452502 5.824846 10.010197 1.553488 12 C 3.578365 2.420361 3.594056 10.432474 1.543457 13 C 4.636147 3.281027 4.147214 11.760404 1.526419 14 C 2.980713 5.377095 6.881298 10.012134 2.539395 15 C 1.295252 4.924610 6.456301 8.845390 2.526144 16 C 5.505344 4.074053 4.245549 12.877113 2.557947 17 C 5.434145 3.598442 4.517658 12.113629 2.540579 18 C 1.375804 6.064862 7.816872 6.845027 4.389816 19 C 6.826869 4.960200 4.705576 14.159945 3.846170 20 C 6.768935 4.565540 4.953554 13.457525 3.829731 21 C 6.083429 2.197314 1.321092 12.484098 3.520770 22 C 2.309352 6.452579 7.902833 7.752256 4.739252 23 C 7.345174 5.140466 5.021249 14.397384 4.310279 24 C 2.448507 6.838692 8.751113 5.378752 5.505909 25 C 6.509618 1.320303 1.352112 12.077641 4.057655 26 C 3.734551 7.966582 9.785705 4.820137 6.773436 27 C 2.820570 6.749414 8.844499 4.820504 5.594702 28 C 4.865309 8.866040 10.773681 3.501919 7.877862 29 C 4.202024 7.785983 9.923297 3.501742 6.886289 30 C 5.056062 8.788674 10.840637 2.586256 7.930884 31 C 6.448528 9.942119 12.019689 1.159566 9.250672 32 H 3.318611 4.916886 5.905593 10.905060 2.132821 33 H 3.018116 2.715258 4.196049 9.465031 2.150614 34 H 3.977942 3.295398 3.911182 11.034268 2.194112 35 H 2.727929 5.317469 7.084598 9.207676 2.809725 36 H 4.013357 5.452011 6.765716 10.959799 2.750798 37 H 3.219143 6.383885 7.831070 10.050984 3.485419 38 H 3.790173 2.022802 4.123733 9.716933 1.926986 39 H 5.191706 3.547277 4.890943 11.394974 2.708223 40 H 7.568756 5.763577 5.187661 15.010991 4.704393 41 H 7.498575 5.172759 5.592535 13.845901 4.699423 42 H 6.386932 3.221634 2.148621 13.041271 3.915789 43 H 3.348711 7.281859 8.626979 7.722458 5.747004 44 H 7.239660 2.096558 2.144267 12.325508 4.891235 45 H 4.094915 8.304055 9.957302 5.620079 7.044840 46 H 2.438959 6.065945 8.218815 5.636974 4.839054 47 H 5.828519 9.780670 11.619494 3.483779 8.844238 48 H 4.828579 7.985689 10.188133 3.483552 7.229984 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054097 0.000000 15 C 1.500155 2.876397 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838845 4.483994 17 C 3.538437 3.649088 1.392206 3.573106 4.871412 18 C 3.659987 4.400787 5.861077 4.259200 2.213810 19 C 4.436996 4.368967 2.443190 4.850038 5.816306 20 C 4.712493 4.803953 2.431744 4.633040 6.126289 21 C 4.793243 2.523255 3.432149 5.994418 5.376890 22 C 3.901946 4.473702 6.137181 4.769698 2.429279 23 C 5.049920 5.066326 2.783876 5.155882 6.497125 24 C 4.919847 5.544388 6.993956 5.289870 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641965 8.275854 6.581929 4.716047 27 C 5.193731 5.855734 7.017944 5.293069 4.109124 28 C 7.334760 7.787377 9.377858 7.640398 5.960100 29 C 6.552104 7.126257 8.283885 6.557433 5.490831 30 C 7.512356 8.003385 9.385772 7.633678 6.287964 31 C 8.884058 9.332914 10.683608 8.931548 7.696391 32 H 1.090417 2.802131 2.632087 2.152618 2.108910 33 H 2.846970 1.088500 3.443966 4.169305 2.625516 34 H 2.715774 1.085481 2.893252 4.193744 3.015167 35 H 2.153209 4.161256 3.517158 1.086993 2.720318 36 H 2.163795 4.222177 2.678728 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727175 38 H 3.217853 2.427994 2.676879 3.756191 3.736634 39 H 3.718290 3.897200 2.125170 3.560949 4.885724 40 H 5.153929 5.039863 3.415770 5.640796 6.466024 41 H 5.587653 5.716912 3.413998 5.323695 6.974762 42 H 4.944660 2.859096 3.758294 6.230446 5.516824 43 H 4.933403 5.329781 7.130541 5.814574 3.485201 44 H 6.436096 4.443676 4.779939 7.212149 7.011183 45 H 6.334653 6.773620 8.533633 6.910591 4.843364 46 H 4.539868 5.300247 6.186429 4.506441 3.702116 47 H 8.272124 8.666262 10.353255 8.623460 6.853536 48 H 7.012096 7.590847 8.540832 6.864715 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618922 6.743593 0.000000 19 C 1.380347 2.780321 7.973210 0.000000 20 C 2.749437 1.388169 8.081334 2.420969 0.000000 21 C 3.410793 4.182196 6.836712 4.138299 4.804044 22 C 6.631755 7.218616 1.368577 7.985719 8.492382 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888034 7.715267 1.466499 9.231360 9.083559 25 C 4.525769 4.135534 7.347492 5.119591 4.766147 26 C 9.090119 9.062553 2.502867 10.451040 10.430053 27 C 8.091976 7.500394 2.474436 9.379316 8.864612 28 C 10.282399 10.051937 3.768524 11.633254 11.429348 29 C 9.407843 8.663097 3.750576 10.676628 10.014308 30 C 10.429536 9.877745 4.258802 11.740451 11.245520 31 C 11.772417 11.092384 5.685472 13.067282 12.447985 32 H 2.762496 3.830875 4.305379 3.980732 4.797105 33 H 4.117815 4.453453 3.631122 5.440120 5.704004 34 H 2.948165 4.200756 4.651292 4.234473 5.202708 35 H 4.557734 3.782391 4.045060 5.572952 4.940506 36 H 3.381198 2.936683 5.318396 4.156144 3.786678 37 H 4.560056 4.568753 4.300775 5.513561 5.517198 38 H 3.949288 2.842457 4.895564 4.994731 4.151019 39 H 3.343303 1.079622 6.517522 3.859901 2.142461 40 H 2.146508 3.859155 8.637982 1.078886 3.402924 41 H 3.828914 2.159412 8.837442 3.391506 1.079593 42 H 3.353318 4.695444 7.065975 4.017538 5.210524 43 H 7.544103 8.250248 2.210294 8.889752 9.512436 44 H 5.393300 4.648487 8.085408 5.858487 5.160681 45 H 9.206273 9.448586 2.733140 10.574188 10.794232 46 H 7.338468 6.552871 2.660271 8.577171 7.901411 47 H 11.206792 11.074435 4.640910 12.568395 12.452180 48 H 9.750472 8.750894 4.615154 10.960828 10.063839 21 22 23 24 25 21 C 0.000000 22 C 6.794422 0.000000 23 C 4.761438 8.801056 0.000000 24 C 7.896531 2.531827 9.738158 0.000000 25 C 2.087154 7.657212 5.202264 8.122721 0.000000 26 C 8.912098 3.017857 11.033336 1.399102 9.211246 27 C 8.141765 3.764940 9.692255 1.398723 8.032233 28 C 9.995470 4.397586 12.129769 2.417553 10.092188 29 C 9.312779 4.943826 10.918446 2.418304 9.024373 30 C 10.181316 5.202190 12.082158 2.792497 10.010689 31 C 11.436606 6.605410 13.347080 4.219186 11.124036 32 H 4.767345 4.221308 4.829491 5.677520 5.908320 33 H 3.238307 3.780995 6.088312 4.662201 3.880041 34 H 2.642331 4.406387 5.187464 5.937654 4.126722 35 H 6.316108 4.846493 5.701559 4.826160 6.494169 36 H 5.972453 5.788613 4.296649 6.344199 6.424807 37 H 6.863818 4.692739 5.909573 5.329475 7.510080 38 H 3.744415 5.590429 5.040293 5.599651 3.221452 39 H 4.668034 7.182954 3.362981 7.318960 4.213237 40 H 4.590018 8.502967 2.156413 9.959701 5.817719 41 H 5.635117 9.353997 2.137026 9.740797 5.273939 42 H 1.077115 6.822424 4.895914 8.238617 3.143566 43 H 7.510384 1.076282 9.768418 2.937890 8.441051 44 H 3.128030 8.504417 5.727308 8.732722 1.077061 45 H 9.000501 2.719287 11.276702 2.156617 9.517869 46 H 7.565554 4.027277 8.792222 2.139469 7.354084 47 H 10.826382 5.055452 13.115522 3.397027 10.980819 48 H 9.686647 5.882195 11.069685 3.398080 9.185902 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798943 6.118283 8.060074 7.492685 8.367457 33 H 5.702943 5.016333 6.812778 6.247543 7.052057 34 H 6.926269 6.456399 8.163970 7.768407 8.540145 35 H 6.178322 4.575638 7.103816 5.757334 6.927428 36 H 7.654041 6.268885 8.694919 7.498403 8.630627 37 H 6.517134 5.458846 7.590501 6.699477 7.673535 38 H 6.893262 5.305085 7.759372 6.383466 7.540661 39 H 8.694844 6.926507 9.576428 7.997187 9.270013 40 H 11.122638 10.213093 12.353238 11.537701 12.547853 41 H 11.112810 9.388804 12.037319 10.458778 11.743674 42 H 9.189219 8.637850 10.351464 9.863945 10.662954 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824052 8.502795 10.603667 9.387272 10.406495 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764185 0.000000 33 H 8.370330 3.318736 0.000000 34 H 9.910143 2.561281 1.772633 0.000000 35 H 8.162877 3.051399 4.246089 4.686577 0.000000 36 H 9.899815 2.502465 4.719880 4.512879 1.770736 37 H 8.970858 2.478180 4.894822 4.821650 1.768291 38 H 8.713532 4.021779 2.544965 3.482256 3.454437 39 H 10.416521 4.278559 4.487975 4.651807 3.448749 40 H 13.901122 4.516165 6.118425 4.701613 6.455970 41 H 12.881651 5.766122 6.551619 6.204150 5.486860 42 H 11.964220 4.685925 3.630314 2.540548 6.708146 43 H 6.614303 5.154667 4.596268 5.166272 5.904627 44 H 11.432593 6.842592 4.767228 5.174700 7.102945 45 H 4.570281 6.834508 5.858956 6.894121 6.664665 46 H 4.584587 5.546183 4.578738 5.999454 3.685738 47 H 2.667728 8.937561 7.673828 8.976805 8.131333 48 H 2.667348 8.015278 6.767144 8.330954 5.952946 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935404 4.792733 0.000000 39 H 3.061819 4.609113 2.381026 0.000000 40 H 4.977605 6.181688 5.966467 4.938707 0.000000 41 H 4.436655 6.201677 4.705753 2.493301 4.286134 42 H 6.206929 6.988942 4.556936 5.337542 4.233908 43 H 6.830304 5.665764 6.565511 8.234410 9.341201 44 H 7.102135 8.264604 3.738329 4.569020 6.585345 45 H 7.989585 6.769695 7.381940 9.192475 11.158743 46 H 5.410899 4.803071 4.450021 5.924868 9.460795 47 H 9.690184 8.521511 8.767038 10.624905 13.251752 48 H 7.718305 7.075644 6.509022 7.981442 11.877589 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392875 7.468917 0.000000 44 H 5.468205 4.156292 9.291935 0.000000 45 H 11.550362 9.158352 2.244309 10.207782 0.000000 46 H 8.378501 8.120824 4.776520 7.797282 4.282076 47 H 13.082073 11.137552 4.688811 11.499881 2.448289 48 H 10.402300 10.322828 6.323702 9.440799 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900769 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007831140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609669603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-125006.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003465 -0.000002026 2 9 0.000000388 -0.000003330 -0.000000884 3 9 0.000000155 0.000000011 -0.000000485 4 8 -0.000000183 0.000001301 0.000000629 5 7 -0.000000381 -0.000001802 0.000003114 6 7 0.000000421 0.000000233 -0.000001434 7 7 -0.000001024 -0.000000166 0.000003425 8 7 -0.000000967 -0.000002676 0.000004738 9 7 -0.000000278 0.000004861 0.000000306 10 6 0.000000100 -0.000000301 -0.000000137 11 6 0.000000459 -0.000000617 -0.000001877 12 6 -0.000000143 -0.000001927 0.000001332 13 6 0.000000075 -0.000000149 -0.000000135 14 6 0.000000624 0.000000979 -0.000003096 15 6 0.000000454 -0.000000915 -0.000001574 16 6 0.000000136 -0.000001786 -0.000000283 17 6 -0.000000184 0.000001387 0.000000042 18 6 0.000000255 -0.000000694 -0.000001423 19 6 0.000000328 -0.000001696 -0.000000636 20 6 -0.000000148 0.000001486 0.000000064 21 6 -0.000000888 -0.000002457 0.000003942 22 6 0.000000504 -0.000002417 -0.000001693 23 6 0.000000067 -0.000000025 -0.000000566 24 6 0.000000202 0.000000446 -0.000000945 25 6 -0.000000889 -0.000000202 0.000005619 26 6 0.000000176 -0.000000116 -0.000001020 27 6 0.000000044 0.000002254 -0.000000640 28 6 0.000000100 0.000000948 -0.000000832 29 6 -0.000000029 0.000003458 -0.000000146 30 6 0.000000009 0.000002793 -0.000000423 31 6 -0.000000728 0.000003759 0.000000306 32 1 0.000000581 -0.000001829 -0.000002363 33 1 -0.000000193 -0.000001598 0.000001658 34 1 0.000000006 -0.000003180 0.000000828 35 1 0.000000428 0.000002208 -0.000002578 36 1 0.000000597 0.000001358 -0.000003184 37 1 0.000000889 0.000000741 -0.000004409 38 1 -0.000000571 0.000001450 0.000001932 39 1 -0.000000264 0.000002605 0.000000471 40 1 0.000000394 -0.000002915 -0.000001015 41 1 -0.000000219 0.000002759 0.000000258 42 1 -0.000000309 -0.000004207 0.000003074 43 1 0.000000607 -0.000003416 -0.000001660 44 1 -0.000001353 0.000000373 0.000006208 45 1 0.000000401 -0.000001581 -0.000001345 46 1 -0.000000069 0.000002849 -0.000000549 47 1 0.000000120 0.000000379 -0.000000700 48 1 -0.000000364 0.000004831 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000374 RMS 0.000000069 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.00D-12 DEPred=-2.15D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.46369575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29544 0.70456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 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-0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00001 0.00000 -0.00001 0.00737 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13391 -0.00000 -0.00001 -0.00000 -0.00001 -3.13392 D105 3.14043 -0.00000 0.00000 -0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13458 0.00000 0.00001 0.00000 0.00001 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.522347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564378 2.599745 2 9 0 -3.557550 -0.955308 1.729927 3 9 0 -6.923244 -0.957192 -1.512702 4 8 0 -0.782805 0.323100 -1.210245 5 7 0 -2.190552 1.985937 0.815603 6 7 0 1.565211 -1.041313 0.233665 7 7 0 -1.982727 2.729268 -0.292244 8 7 0 -3.806395 3.454601 0.811079 9 7 0 8.667101 0.760887 -1.745551 10 6 0 -1.503991 -0.181537 -0.113309 11 6 0 -0.863007 -1.542943 0.272743 12 6 0 -1.380971 0.814010 1.059727 13 6 0 -2.968603 -0.394066 -0.487073 14 6 0 -0.774513 -2.470672 -0.935651 15 6 0 0.493458 -1.360921 0.887020 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407210 -0.213263 -1.795954 18 6 0 2.658375 -0.932554 1.061916 19 6 0 -5.260544 -0.969102 0.133825 20 6 0 -4.733947 -0.399376 -2.159469 21 6 0 -3.286356 2.421589 1.449615 22 6 0 2.399050 -1.179720 2.382773 23 6 0 -5.637134 -0.774503 -1.182898 24 6 0 3.955788 -0.572925 0.480534 25 6 0 -2.976781 3.597032 -0.247061 26 6 0 5.120956 -0.528541 1.253775 27 6 0 4.037084 -0.265653 -0.881598 28 6 0 6.333034 -0.185165 0.687668 29 6 0 5.244462 0.078344 -1.459405 30 6 0 6.401145 0.120767 -0.675781 31 6 0 7.651173 0.474075 -1.265734 32 1 0 -1.516319 -1.984649 1.025795 33 1 0 -0.338652 1.115816 1.145261 34 1 0 -1.705260 0.377016 1.998950 35 1 0 -0.101529 -2.047642 -1.677062 36 1 0 -1.756193 -2.607062 -1.386136 37 1 0 -0.393821 -3.444339 -0.632718 38 1 0 -1.026853 1.259208 -1.300687 39 1 0 -2.679465 0.074661 -2.539642 40 1 0 -5.971752 -1.258836 0.891606 41 1 0 -5.066911 -0.258243 -3.176689 42 1 0 -3.653782 1.967930 2.354805 43 1 0 3.073763 -1.158456 3.221041 44 1 0 -3.098797 4.356371 -1.001102 45 1 0 5.085986 -0.768491 2.306843 46 1 0 3.137372 -0.300052 -1.477287 47 1 0 7.227813 -0.154540 1.292074 48 1 0 5.298360 0.314804 -2.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433336 0.000000 3 F 8.724080 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941213 3.369806 6.039982 2.975036 0.000000 6 N 2.557699 5.337497 8.666645 3.075659 4.858874 7 N 5.852263 4.488356 6.283965 2.841159 1.350206 8 N 7.008604 4.511486 5.880359 4.799391 2.183562 9 N 9.328481 12.824444 15.686454 9.475174 11.222695 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809209 12 C 3.543380 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807247 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210175 1.351978 3.580559 3.719853 3.282647 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664836 19 C 6.520935 2.334078 2.340035 4.850408 4.315313 20 C 7.351550 4.101265 2.349997 4.127290 4.583626 21 C 5.785897 3.399345 5.780868 4.212633 1.338862 22 C 1.710311 5.996470 10.105910 5.029159 5.791533 23 C 7.462316 3.583561 1.340232 4.976947 4.846954 24 C 3.971400 7.626103 11.066797 5.110367 6.666149 25 C 6.972020 4.996956 6.157708 4.057078 2.083995 26 C 4.692372 8.702030 12.365270 6.453765 7.744208 27 C 4.963143 8.060654 11.000241 4.866823 6.836198 28 C 6.063410 9.975123 13.459813 7.382112 8.796680 29 C 6.277319 9.418901 12.211808 6.037378 8.005874 30 C 6.748412 10.301503 13.394094 7.206644 8.917418 31 C 8.171193 11.689850 14.646608 8.435511 10.172377 32 H 2.788439 2.392064 6.060897 3.296001 4.032906 33 H 3.236825 3.872040 7.397228 2.524694 2.072516 34 H 3.184693 2.297485 6.429554 3.339575 2.055346 35 H 4.386820 4.974420 6.910274 2.510472 5.181424 36 H 4.820697 3.960180 5.425542 3.092616 5.111943 37 H 3.909470 4.667607 7.042275 3.831246 5.900320 38 H 5.131437 4.526934 6.302761 0.971616 2.522106 39 H 6.390512 4.478961 4.486533 2.329451 3.892259 40 H 6.938965 2.573574 2.603272 5.817686 4.983151 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648167 2.990828 5.848361 4.863903 2.123795 43 H 2.442501 6.799927 11.062955 6.058417 6.586832 44 H 7.925246 5.990234 6.566740 4.655624 3.121583 45 H 4.421343 8.664782 12.603418 6.928505 7.922038 46 H 4.892425 7.452352 10.082116 3.978368 6.234570 47 H 6.760321 10.823909 14.448648 8.405935 9.670278 48 H 7.097917 9.901307 12.328201 6.218978 8.363653 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028571 2.251488 0.000000 9 N 7.589602 10.927280 13.014629 0.000000 10 C 3.206183 2.955333 4.401938 10.344249 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578350 2.420361 3.594055 10.432457 1.543457 13 C 4.636147 3.281025 4.147208 11.760411 1.526419 14 C 2.980718 5.377093 6.881297 10.012142 2.539395 15 C 1.295252 4.924612 6.456296 8.845391 2.526145 16 C 5.505340 4.074051 4.245542 12.877114 2.557947 17 C 5.434151 3.598442 4.517654 12.113649 2.540579 18 C 1.375804 6.064859 7.816861 6.845027 4.389815 19 C 6.826867 4.960198 4.705568 14.159951 3.846170 20 C 6.768941 4.565540 4.953549 13.457549 3.829731 21 C 6.083414 2.197314 1.321092 12.484076 3.520770 22 C 2.309352 6.452586 7.902829 7.752256 4.739254 23 C 7.345177 5.140465 5.021242 14.397401 4.310279 24 C 2.448508 6.838686 8.751098 5.378752 5.505908 25 C 6.509611 1.320303 1.352112 12.077631 4.057657 26 C 3.734553 7.966543 9.785654 4.820137 6.773423 27 C 2.820570 6.749445 8.844524 4.820504 5.594717 28 C 4.865311 8.866004 10.773633 3.501919 7.877852 29 C 4.202024 7.786008 9.923318 3.501742 6.886301 30 C 5.056063 8.788668 10.840622 2.586256 7.930885 31 C 6.448530 9.942112 12.019674 1.159566 9.250673 32 H 3.318611 4.916887 5.905591 10.905062 2.132821 33 H 3.018096 2.715259 4.196051 9.465006 2.150614 34 H 3.977923 3.295398 3.911182 11.034243 2.194112 35 H 2.727929 5.317471 7.084600 9.207681 2.809728 36 H 4.013359 5.452003 6.765711 10.959805 2.750794 37 H 3.219155 6.383884 7.831066 10.051001 3.485419 38 H 3.790175 2.022803 4.123732 9.716942 1.926986 39 H 5.191715 3.547278 4.890940 11.395001 2.708223 40 H 7.568752 5.763575 5.187653 15.010992 4.704393 41 H 7.498584 5.172759 5.592531 13.845933 4.699424 42 H 6.386913 3.221634 2.148621 13.041243 3.915787 43 H 3.348711 7.281872 8.626981 7.722457 5.747007 44 H 7.239655 2.096558 2.144267 12.325504 4.891236 45 H 4.094919 8.303991 9.957222 5.620078 7.044818 46 H 2.438958 6.066013 8.218877 5.636973 4.839084 47 H 5.828521 9.780616 11.619424 3.483780 8.844221 48 H 4.828578 7.985738 10.188180 3.483552 7.230004 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838855 4.483989 17 C 3.538435 3.649089 1.392206 3.573110 4.871414 18 C 3.659987 4.400774 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432148 5.994420 5.376885 22 C 3.901945 4.473698 6.137179 4.769696 2.429278 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544371 6.993958 5.289875 3.574060 25 C 5.581897 3.464031 3.998316 6.491623 6.157109 26 C 6.148110 6.641924 8.275844 6.581947 4.716048 27 C 5.193733 5.855743 7.017961 5.293061 4.109125 28 C 7.334762 7.787339 9.377852 7.640415 5.960101 29 C 6.552106 7.126261 8.283902 6.557429 5.490832 30 C 7.512358 8.003368 9.385778 7.633686 6.287966 31 C 8.884061 9.332896 10.683614 8.931555 7.696392 32 H 1.090417 2.802136 2.632081 2.152618 2.108909 33 H 2.846970 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039864 3.415770 5.640807 6.466017 41 H 5.587651 5.716914 3.413998 5.323700 6.974764 42 H 4.944658 2.859096 3.758293 6.230448 5.516814 43 H 4.933402 5.329780 7.130539 5.814571 3.485201 44 H 6.436097 4.443676 4.779940 7.212149 7.011185 45 H 6.334656 6.773562 8.533614 6.910618 4.843366 46 H 4.539869 5.300282 6.186460 4.506418 3.702117 47 H 8.272126 8.666212 10.353243 8.623483 6.853537 48 H 7.012098 7.590866 8.540859 6.864703 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410791 4.182196 6.836697 4.138297 4.804045 22 C 6.631744 7.218619 1.368577 7.985707 8.492382 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888029 7.715277 1.466499 9.231357 9.083570 25 C 4.525769 4.135539 7.347486 5.119592 4.766152 26 C 9.090103 9.062553 2.502867 10.451026 10.430055 27 C 8.091987 7.500420 2.474437 9.379329 8.864639 28 C 10.282386 10.051942 3.768524 11.633244 11.429355 29 C 9.407853 8.663125 3.750576 10.676642 10.014338 30 C 10.429535 9.877762 4.258803 11.740454 11.245539 31 C 11.772417 11.092403 5.685472 13.067286 12.448007 32 H 2.762491 3.830867 4.305378 3.980725 4.797096 33 H 4.117815 4.453453 3.631107 5.440121 5.704005 34 H 2.948165 4.200757 4.651271 4.234474 5.202709 35 H 4.557750 3.782408 4.045058 5.572971 4.940526 36 H 3.381213 2.936679 5.318397 4.156160 3.786680 37 H 4.560059 4.568751 4.300785 5.513564 5.517197 38 H 3.949288 2.842456 4.895572 4.994730 4.151018 39 H 3.343304 1.079622 6.517534 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353315 4.695444 7.065954 4.017536 5.210524 43 H 7.544091 8.250251 2.210294 8.889738 9.512436 44 H 5.393299 4.648490 8.085407 5.858487 5.160684 45 H 9.206247 9.448577 2.733140 10.574164 10.794225 46 H 7.338492 6.552910 2.660272 8.577196 7.901449 47 H 11.206771 11.074434 4.640910 12.568378 12.452181 48 H 9.750492 8.750932 4.615154 10.960851 10.063879 21 22 23 24 25 21 C 0.000000 22 C 6.794413 0.000000 23 C 4.761438 8.801050 0.000000 24 C 7.896511 2.531827 9.738162 0.000000 25 C 2.087155 7.657215 5.202268 8.122712 0.000000 26 C 8.912044 3.017854 11.033331 1.399103 9.211200 27 C 8.141781 3.764942 9.692276 1.398723 8.032264 28 C 9.995419 4.397585 12.129768 2.417553 10.092145 29 C 9.312790 4.943827 10.918469 2.418304 9.024399 30 C 10.181295 5.202190 12.082170 2.792497 10.010680 31 C 11.436585 6.605409 13.347094 4.219186 11.124026 32 H 4.767346 4.221305 4.829482 5.677520 5.908322 33 H 3.238308 3.780996 6.088313 4.662180 3.880041 34 H 2.642331 4.406371 5.187465 5.937629 4.126722 35 H 6.316111 4.846488 5.701580 4.826161 6.494175 36 H 5.972454 5.788612 4.296659 6.344202 6.424804 37 H 6.863817 4.692741 5.909574 5.329489 7.510081 38 H 3.744416 5.590444 5.040293 5.599658 3.221454 39 H 4.668036 7.182963 3.362981 7.318977 4.213243 40 H 4.590016 8.502950 2.156412 9.959694 5.817720 41 H 5.635119 9.354000 2.137026 9.740812 5.273945 42 H 1.077114 6.822409 4.895914 8.238592 3.143566 43 H 7.510379 1.076282 9.768410 2.937890 8.441059 44 H 3.128030 8.504424 5.727310 8.732718 1.077061 45 H 9.000420 2.719283 11.276686 2.156618 9.517796 46 H 7.565604 4.027281 8.792254 2.139469 7.354154 47 H 10.826311 5.055449 13.115515 3.397027 10.980755 48 H 9.686681 5.882197 11.069718 3.398080 9.185956 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702894 5.016341 6.812733 6.247543 7.052033 34 H 6.926222 6.456399 8.163926 7.768402 8.540120 35 H 6.178335 4.575626 7.103828 5.757326 6.927432 36 H 7.654055 6.268876 8.694933 7.498397 8.630632 37 H 6.517170 5.458837 7.590535 6.699474 7.673551 38 H 6.893249 5.305119 7.759363 6.383497 7.540670 39 H 8.694852 6.926540 9.576439 7.997222 9.270037 40 H 11.122620 10.213102 12.353223 11.537711 12.547851 41 H 11.112818 9.388835 12.037332 10.458814 11.743700 42 H 9.189160 8.637859 10.351409 9.863949 10.662927 43 H 2.908253 4.307753 4.241241 5.305487 5.281393 44 H 9.824010 8.502833 10.603628 9.387307 10.406491 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370306 3.318744 0.000000 34 H 9.910117 2.561288 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899820 2.502468 4.719875 4.512884 1.770736 37 H 8.970876 2.478177 4.894821 4.821650 1.768291 38 H 8.713540 4.021779 2.544965 3.482256 3.454437 39 H 10.416547 4.278552 4.487975 4.651808 3.448764 40 H 13.901121 4.516159 6.118425 4.701614 6.455989 41 H 12.881681 5.766113 6.551620 6.204152 5.486880 42 H 11.964193 4.685926 3.630314 2.540547 6.708149 43 H 6.614303 5.154664 4.596276 5.166260 5.904621 44 H 11.432589 6.842593 4.767229 5.174700 7.102951 45 H 4.570281 6.834513 5.858889 6.894056 6.664686 46 H 4.584586 5.546181 4.578774 5.999477 3.685710 47 H 2.667728 8.937564 7.673770 8.976749 8.131350 48 H 2.667347 8.015277 6.767161 8.330963 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609110 2.381026 0.000000 40 H 4.977626 6.181691 5.966466 4.938707 0.000000 41 H 4.436653 6.201675 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556936 5.337543 4.233905 43 H 6.830301 5.665762 6.565530 8.234421 9.341182 44 H 7.102129 8.264604 3.738331 4.569024 6.585344 45 H 7.989609 6.769747 7.381913 9.192473 11.158714 46 H 5.410876 4.803037 4.450083 5.924914 9.460817 47 H 9.690204 8.521556 8.767018 10.624912 13.251731 48 H 7.718291 7.075627 6.509067 7.981486 11.877609 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392878 7.468903 0.000000 44 H 5.468209 4.156292 9.291948 0.000000 45 H 11.550360 9.158267 2.244298 10.207712 0.000000 46 H 8.378542 8.120864 4.776525 7.797360 4.282076 47 H 13.082081 11.137477 4.688805 11.499819 2.448288 48 H 10.402346 10.322853 6.323706 9.440863 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4007800857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609639357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1270 577. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000660 -0.000002924 -0.000002084 2 9 0.000000439 -0.000003338 -0.000000748 3 9 0.000000115 0.000000010 -0.000000534 4 8 -0.000000238 0.000001462 0.000000664 5 7 -0.000000606 -0.000001746 0.000002707 6 7 0.000000208 0.000000207 -0.000001407 7 7 -0.000000175 0.000000321 0.000004686 8 7 -0.000000270 -0.000001158 0.000005869 9 7 -0.000000365 0.000004826 0.000000360 10 6 -0.000000037 -0.000000279 0.000000091 11 6 0.000000454 -0.000000621 -0.000001851 12 6 -0.000000172 -0.000001749 0.000001314 13 6 0.000000030 -0.000000236 -0.000000121 14 6 0.000000572 0.000001024 -0.000003092 15 6 0.000000326 -0.000001324 -0.000001741 16 6 0.000000236 -0.000001709 -0.000000752 17 6 -0.000000098 0.000001398 0.000000219 18 6 0.000000434 -0.000000494 -0.000001163 19 6 0.000000250 -0.000001704 -0.000000710 20 6 -0.000000103 0.000001503 0.000000021 21 6 -0.000000849 -0.000003337 0.000003155 22 6 0.000000579 -0.000002740 -0.000001673 23 6 0.000000083 -0.000000065 -0.000000325 24 6 0.000000132 0.000000531 -0.000001013 25 6 -0.000002042 -0.000001721 0.000004345 26 6 0.000000359 -0.000000196 -0.000001024 27 6 -0.000000039 0.000002344 -0.000000600 28 6 0.000000117 0.000000928 -0.000000815 29 6 -0.000000097 0.000003462 -0.000000196 30 6 -0.000000033 0.000002740 -0.000000212 31 6 -0.000000449 0.000003850 0.000000137 32 1 0.000000652 -0.000001794 -0.000002392 33 1 -0.000000273 -0.000001656 0.000001659 34 1 0.000000040 -0.000003156 0.000000772 35 1 0.000000415 0.000002189 -0.000002589 36 1 0.000000604 0.000001326 -0.000003195 37 1 0.000000913 0.000000702 -0.000004422 38 1 -0.000000476 0.000001404 0.000001863 39 1 -0.000000295 0.000002598 0.000000472 40 1 0.000000420 -0.000002916 -0.000001019 41 1 -0.000000240 0.000002764 0.000000230 42 1 -0.000000439 -0.000004219 0.000003107 43 1 0.000000593 -0.000003440 -0.000001719 44 1 -0.000001343 0.000000470 0.000006261 45 1 0.000000389 -0.000001637 -0.000001329 46 1 -0.000000102 0.000002881 -0.000000553 47 1 0.000000084 0.000000335 -0.000000737 48 1 -0.000000360 0.000004884 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000824 RMS 0.000000097 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 9.09D-13 DEPred=-4.52D-11 R=-2.01D-02 Trust test=-2.01D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.77704794D-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: 0.69920 0.30080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 -0.00000 0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05996 0.00000 -0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11346 0.00000 -0.00000 0.00000 0.00000 2.11346 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 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2.10902 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 -0.00000 0.00000 -0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00001 0.00566 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00001 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 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0.00000 -3.14097 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 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.813365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599749 2 9 0 -3.557552 -0.955302 1.729928 3 9 0 -6.923242 -0.957194 -1.512705 4 8 0 -0.782803 0.323096 -1.210244 5 7 0 -2.190551 1.985938 0.815598 6 7 0 1.565210 -1.041311 0.233669 7 7 0 -1.982723 2.729266 -0.292250 8 7 0 -3.806386 3.454611 0.811075 9 7 0 8.667095 0.760895 -1.745554 10 6 0 -1.503991 -0.181538 -0.113308 11 6 0 -0.863008 -1.542944 0.272747 12 6 0 -1.380971 0.814011 1.059726 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470677 -0.935644 15 6 0 0.493457 -1.360921 0.887024 16 6 0 -3.929610 -0.773155 0.442978 17 6 0 -3.407208 -0.213268 -1.795955 18 6 0 2.658375 -0.932555 1.061919 19 6 0 -5.260544 -0.969100 0.133824 20 6 0 -4.733945 -0.399382 -2.159471 21 6 0 -3.286352 2.421595 1.449611 22 6 0 2.399052 -1.179724 2.382775 23 6 0 -5.637133 -0.774506 -1.182900 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976781 3.597026 -0.247074 26 6 0 5.120961 -0.528563 1.253770 27 6 0 4.037076 -0.265629 -0.881591 28 6 0 6.333037 -0.185184 0.687662 29 6 0 5.244454 0.078370 -1.459399 30 6 0 6.401141 0.120771 -0.675782 31 6 0 7.651168 0.474082 -1.265736 32 1 0 -1.516321 -1.984647 1.025800 33 1 0 -0.338651 1.115816 1.145261 34 1 0 -1.705262 0.377019 1.998950 35 1 0 -0.101529 -2.047649 -1.677056 36 1 0 -1.756194 -2.607067 -1.386129 37 1 0 -0.393823 -3.444343 -0.632708 38 1 0 -1.026852 1.259204 -1.300690 39 1 0 -2.679462 0.074653 -2.539643 40 1 0 -5.971753 -1.258831 0.891606 41 1 0 -5.066908 -0.258252 -3.176692 42 1 0 -3.653777 1.967942 2.354803 43 1 0 3.073765 -1.158463 3.221043 44 1 0 -3.098795 4.356364 -1.001116 45 1 0 5.085995 -0.768533 2.306834 46 1 0 3.137360 -0.300011 -1.477275 47 1 0 7.227820 -0.154577 1.292063 48 1 0 5.298347 0.314849 -2.512179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518640 4.240064 6.279779 0.000000 5 N 4.941215 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075656 4.858870 7 N 5.852264 4.488355 6.283966 2.841157 1.350206 8 N 7.008606 4.511490 5.880372 4.799393 2.183562 9 N 9.328481 12.824441 15.686449 9.475167 11.222687 10 C 3.786649 2.865893 5.650508 1.406427 2.456050 11 C 2.829609 3.119177 6.344871 2.384912 3.809208 12 C 3.543382 2.883946 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251760 9.921527 4.310579 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127291 4.583627 21 C 5.785899 3.399347 5.780874 4.212634 1.338862 22 C 1.710311 5.996474 10.105912 5.029161 5.791538 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066795 5.110365 6.666147 25 C 6.972022 4.996951 6.157703 4.057074 2.083995 26 C 4.692373 8.702035 12.365271 6.453767 7.744218 27 C 4.963142 8.060649 11.000234 4.866811 6.836179 28 C 6.063411 9.975127 13.459813 7.382112 8.796687 29 C 6.277318 9.418896 12.211800 6.037366 8.005856 30 C 6.748412 10.301502 13.394090 7.206638 8.917412 31 C 8.171193 11.689848 14.646603 8.435505 10.172369 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236825 3.872039 7.397229 2.524694 2.072516 34 H 3.184697 2.297483 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910273 2.510474 5.181424 36 H 4.820696 3.960180 5.425540 3.092618 5.111943 37 H 3.909469 4.667607 7.042274 3.831247 5.900320 38 H 5.131438 4.526933 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892260 40 H 6.938968 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408160 42 H 5.648170 2.990833 5.848371 4.863905 2.123795 43 H 2.442502 6.799932 11.062958 6.058419 6.586839 44 H 7.925247 5.990230 6.566736 4.655620 3.121582 45 H 4.421345 8.664792 12.603423 6.928513 7.922059 46 H 4.892423 7.452342 10.082106 3.978347 6.234538 47 H 6.760323 10.823915 14.448650 8.405938 9.670292 48 H 7.097916 9.901298 12.328191 6.218962 8.363625 6 7 8 9 10 6 N 0.000000 7 N 5.204006 0.000000 8 N 7.028567 2.251488 0.000000 9 N 7.589601 10.927269 13.014614 0.000000 10 C 3.206181 2.955332 4.401942 10.344244 0.000000 11 C 2.479799 4.452501 5.824846 10.010198 1.553488 12 C 3.578348 2.420361 3.594055 10.432451 1.543457 13 C 4.636145 3.281025 4.147216 11.760406 1.526419 14 C 2.980719 5.377093 6.881301 10.012143 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074050 4.245550 12.877110 2.557947 17 C 5.434148 3.598443 4.517664 12.113642 2.540580 18 C 1.375804 6.064858 7.816859 6.845027 4.389815 19 C 6.826866 4.960198 4.705578 14.159947 3.846170 20 C 6.768940 4.565542 4.953562 13.457542 3.829731 21 C 6.083411 2.197314 1.321092 12.484066 3.520771 22 C 2.309352 6.452590 7.902833 7.752256 4.739256 23 C 7.345175 5.140465 5.021255 14.397395 4.310279 24 C 2.448508 6.838681 8.751093 5.378752 5.505907 25 C 6.509606 1.320303 1.352112 12.077621 4.057654 26 C 3.734552 7.966552 9.785661 4.820137 6.773427 27 C 2.820569 6.749423 8.844501 4.820504 5.594708 28 C 4.865310 8.866009 10.773637 3.501918 7.877853 29 C 4.202024 7.785986 9.923294 3.501742 6.886292 30 C 5.056063 8.788659 10.840611 2.586256 7.930881 31 C 6.448529 9.942102 12.019661 1.159566 9.250668 32 H 3.318612 4.916886 5.905594 10.905061 2.132820 33 H 3.018093 2.715259 4.196049 9.465001 2.150613 34 H 3.977922 3.295398 3.911182 11.034240 2.194112 35 H 2.727931 5.317470 7.084605 9.207681 2.809729 36 H 4.013360 5.452003 6.765718 10.959805 2.750794 37 H 3.219159 6.383883 7.831071 10.051005 3.485419 38 H 3.790173 2.022801 4.123733 9.716935 1.926986 39 H 5.191713 3.547280 4.890950 11.394993 2.708223 40 H 7.568752 5.763575 5.187662 15.010989 4.704393 41 H 7.498582 5.172761 5.592545 13.845925 4.699424 42 H 6.386911 3.221634 2.148621 13.041234 3.915791 43 H 3.348711 7.281878 8.626986 7.722458 5.747011 44 H 7.239650 2.096558 2.144267 12.325492 4.891233 45 H 4.094918 8.304012 9.957243 5.620078 7.044826 46 H 2.438957 6.065975 8.218841 5.636973 4.839068 47 H 5.828520 9.780629 11.619436 3.483779 8.844225 48 H 4.828578 7.985704 10.188144 3.483552 7.229992 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793243 2.523255 3.432152 5.994422 5.376885 22 C 3.901946 4.473703 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155889 6.497123 24 C 4.919847 5.544370 6.993956 5.289876 3.574060 25 C 5.581894 3.464031 3.998312 6.491620 6.157108 26 C 6.148110 6.641933 8.275847 6.581943 4.716048 27 C 5.193732 5.855729 7.017953 5.293068 4.109124 28 C 7.334762 7.787345 9.377853 7.640412 5.960101 29 C 6.552105 7.126248 8.283894 6.557434 5.490832 30 C 7.512357 8.003364 9.385774 7.633686 6.287965 31 C 8.884059 9.332891 10.683610 8.931556 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015159 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640806 6.466018 41 H 5.587650 5.716914 3.413998 5.323698 6.974763 42 H 4.944661 2.859096 3.758299 6.230451 5.516816 43 H 4.933402 5.329786 7.130542 5.814569 3.485201 44 H 6.436094 4.443675 4.779936 7.212146 7.011184 45 H 6.334656 6.773580 8.533621 6.910610 4.843366 46 H 4.539868 5.300258 6.186447 4.506431 3.702116 47 H 8.272126 8.666223 10.353246 8.623477 6.853537 48 H 7.012096 7.590847 8.540847 6.864712 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410795 4.182202 6.836696 4.138302 4.804051 22 C 6.631747 7.218620 1.368577 7.985710 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083567 25 C 4.525764 4.135535 7.347486 5.119587 4.766148 26 C 9.090106 9.062555 2.502867 10.451029 10.430056 27 C 8.091981 7.500411 2.474437 9.379323 8.864631 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407847 8.663116 3.750576 10.676636 10.014329 30 C 10.429532 9.877757 4.258802 11.740451 11.245534 31 C 11.772413 11.092397 5.685472 13.067282 12.448001 32 H 2.762491 3.830867 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704006 34 H 2.948164 4.200757 4.651273 4.234473 5.202709 35 H 4.557749 3.782407 4.045058 5.572970 4.940524 36 H 3.381212 2.936678 5.318398 4.156159 3.786678 37 H 4.560058 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895572 4.994729 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391506 1.079593 42 H 3.353322 4.695452 7.065953 4.017544 5.210533 43 H 7.544095 8.250253 2.210294 8.889741 9.512438 44 H 5.393295 4.648486 8.085405 5.858483 5.160680 45 H 9.206254 9.448582 2.733140 10.574171 10.794229 46 H 7.338481 6.552897 2.660272 8.577186 7.901437 47 H 11.206776 11.074436 4.640910 12.568382 12.452182 48 H 9.750481 8.750918 4.615154 10.960841 10.063866 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761443 8.801052 0.000000 24 C 7.896508 2.531827 9.738161 0.000000 25 C 2.087154 7.657221 5.202263 8.122709 0.000000 26 C 8.912053 3.017855 11.033333 1.399103 9.211212 27 C 8.141762 3.764941 9.692269 1.398723 8.032242 28 C 9.995425 4.397586 12.129769 2.417553 10.092153 29 C 9.312771 4.943827 10.918461 2.418304 9.024377 30 C 10.181288 5.202190 12.082166 2.792497 10.010672 31 C 11.436576 6.605410 13.347089 4.219186 11.124017 32 H 4.767347 4.221306 4.829482 5.677521 5.908319 33 H 3.238307 3.781001 6.088313 4.662178 3.880042 34 H 2.642331 4.406378 5.187465 5.937630 4.126721 35 H 6.316113 4.846486 5.701579 4.826161 6.494173 36 H 5.972457 5.788611 4.296658 6.344203 6.424800 37 H 6.863819 4.692738 5.909572 5.329491 7.510078 38 H 3.744416 5.590448 5.040292 5.599656 3.221451 39 H 4.668041 7.182964 3.362981 7.318974 4.213240 40 H 4.590020 8.502954 2.156412 9.959694 5.817715 41 H 5.635125 9.354001 2.137026 9.740809 5.273942 42 H 1.077115 6.822413 4.895923 8.238589 3.143566 43 H 7.510385 1.076282 9.768413 2.937890 8.441068 44 H 3.128030 8.504429 5.727306 8.732714 1.077061 45 H 9.000442 2.719285 11.276692 2.156618 9.517821 46 H 7.565572 4.027280 8.792243 2.139469 7.354115 47 H 10.826325 5.055451 13.115517 3.397027 10.980772 48 H 9.686652 5.882197 11.069707 3.398080 9.185920 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118283 8.060076 7.492685 8.367459 33 H 5.702904 5.016324 6.812740 6.247529 7.052029 34 H 6.926232 6.456389 8.163933 7.768392 8.540118 35 H 6.178330 4.575633 7.103824 5.757332 6.927432 36 H 7.654052 6.268882 8.694929 7.498401 8.630633 37 H 6.517163 5.458850 7.590530 6.699485 7.673554 38 H 6.893256 5.305104 7.759366 6.383481 7.540664 39 H 8.694852 6.926530 9.576438 7.997212 9.270031 40 H 11.122623 10.213097 12.353225 11.537705 12.547849 41 H 11.112818 9.388827 12.037330 10.458804 11.743694 42 H 9.189169 8.637842 10.351414 9.863931 10.662920 43 H 2.908255 4.307752 4.241243 5.305487 5.281393 44 H 9.824021 8.502809 10.603636 9.387281 10.406482 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370301 3.318742 0.000000 34 H 9.910115 2.561286 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719875 4.512884 1.770736 37 H 8.970879 2.478177 4.894820 4.821650 1.768291 38 H 8.713533 4.021779 2.544967 3.482257 3.454439 39 H 10.416540 4.278552 4.487977 4.651808 3.448762 40 H 13.901118 4.516160 6.118425 4.701613 6.455988 41 H 12.881673 5.766112 6.551622 6.204152 5.486878 42 H 11.964184 4.685929 3.630313 2.540547 6.708153 43 H 6.614303 5.154664 4.596281 5.166268 5.904619 44 H 11.432578 6.842590 4.767230 5.174699 7.102948 45 H 4.570280 6.834512 5.858909 6.894074 6.664678 46 H 4.584586 5.546182 4.578746 5.999458 3.685723 47 H 2.667728 8.937564 7.673783 8.976761 8.131344 48 H 2.667347 8.015277 6.767138 8.330947 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061804 4.609109 2.381027 0.000000 40 H 4.977625 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705752 2.493301 4.286134 42 H 6.206939 6.988945 4.556937 5.337550 4.233913 43 H 6.830300 5.665759 6.565535 8.234423 9.341186 44 H 7.102125 8.264601 3.738328 4.569021 6.585340 45 H 7.989602 6.769733 7.381927 9.192478 11.158722 46 H 5.410887 4.803059 4.450055 5.924899 9.460807 47 H 9.690198 8.521546 8.767027 10.624913 13.251735 48 H 7.718299 7.075644 6.509044 7.981472 11.877600 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392880 7.468909 0.000000 44 H 5.468206 4.156292 9.291956 0.000000 45 H 11.550363 9.158287 2.244302 10.207737 0.000000 46 H 8.378530 8.120836 4.776524 7.797319 4.282076 47 H 13.082081 11.137489 4.688808 11.499836 2.448288 48 H 10.402333 10.322827 6.323705 9.440823 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008780654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610619191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003515 -0.000002006 2 9 0.000000375 -0.000003337 -0.000000866 3 9 0.000000088 0.000000009 -0.000000532 4 8 -0.000000234 0.000001331 0.000000616 5 7 -0.000000449 -0.000001639 0.000003105 6 7 0.000000296 0.000000058 -0.000001405 7 7 -0.000001413 -0.000000635 0.000003461 8 7 -0.000001609 -0.000002951 0.000004472 9 7 -0.000000420 0.000004819 0.000000373 10 6 0.000000008 -0.000000288 -0.000000010 11 6 0.000000443 -0.000000594 -0.000001828 12 6 -0.000000176 -0.000001854 0.000001349 13 6 0.000000021 -0.000000216 -0.000000142 14 6 0.000000628 0.000001016 -0.000003097 15 6 0.000000482 -0.000000851 -0.000001699 16 6 0.000000297 -0.000001731 -0.000000469 17 6 -0.000000132 0.000001409 0.000000148 18 6 0.000000363 -0.000000789 -0.000001410 19 6 0.000000262 -0.000001709 -0.000000651 20 6 -0.000000072 0.000001516 0.000000007 21 6 -0.000000305 -0.000002603 0.000004027 22 6 0.000000460 -0.000002273 -0.000001654 23 6 0.000000087 -0.000000054 -0.000000445 24 6 0.000000202 0.000000463 -0.000000955 25 6 -0.000000222 0.000000368 0.000005804 26 6 0.000000170 -0.000000204 -0.000001017 27 6 -0.000000040 0.000002335 -0.000000604 28 6 0.000000045 0.000000879 -0.000000567 29 6 -0.000000251 0.000003441 -0.000000258 30 6 -0.000000144 0.000002754 -0.000000344 31 6 -0.000000163 0.000003912 0.000000042 32 1 0.000000645 -0.000001818 -0.000002381 33 1 -0.000000251 -0.000001612 0.000001642 34 1 0.000000051 -0.000003166 0.000000788 35 1 0.000000411 0.000002195 -0.000002582 36 1 0.000000602 0.000001339 -0.000003175 37 1 0.000000905 0.000000732 -0.000004423 38 1 -0.000000517 0.000001445 0.000001925 39 1 -0.000000273 0.000002605 0.000000475 40 1 0.000000408 -0.000002922 -0.000000999 41 1 -0.000000244 0.000002763 0.000000245 42 1 -0.000000362 -0.000004173 0.000003073 43 1 0.000000594 -0.000003375 -0.000001666 44 1 -0.000001415 0.000000420 0.000006173 45 1 0.000000401 -0.000001592 -0.000001366 46 1 -0.000000055 0.000002861 -0.000000543 47 1 0.000000164 0.000000366 -0.000000699 48 1 -0.000000342 0.000004864 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000662 RMS 0.000000075 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -9.09D-13 DEPred=-3.81D-11 R= 2.39D-02 Trust test= 2.39D-02 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.72930726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Quartic linear search produced a step of -0.51919. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 -0.00000 0.00000 0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 -0.00000 0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 -0.00000 0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 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1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 -0.00000 -0.00000 0.00000 0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11708 -0.00000 -0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 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D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00229 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00410 D113 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.779546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564379 2.599743 2 9 0 -3.557549 -0.955311 1.729927 3 9 0 -6.923245 -0.957193 -1.512700 4 8 0 -0.782806 0.323103 -1.210244 5 7 0 -2.190553 1.985938 0.815605 6 7 0 1.565211 -1.041310 0.233665 7 7 0 -1.982724 2.729271 -0.292240 8 7 0 -3.806396 3.454602 0.811080 9 7 0 8.667103 0.760883 -1.745550 10 6 0 -1.503992 -0.181535 -0.113309 11 6 0 -0.863007 -1.542942 0.272741 12 6 0 -1.380972 0.814011 1.059728 13 6 0 -2.968603 -0.394065 -0.487072 14 6 0 -0.774513 -2.470669 -0.935654 15 6 0 0.493458 -1.360920 0.887018 16 6 0 -3.929609 -0.773159 0.442978 17 6 0 -3.407212 -0.213260 -1.795953 18 6 0 2.658376 -0.932554 1.061916 19 6 0 -5.260544 -0.969104 0.133826 20 6 0 -4.733949 -0.399373 -2.159467 21 6 0 -3.286359 2.421587 1.449615 22 6 0 2.399051 -1.179725 2.382771 23 6 0 -5.637135 -0.774504 -1.182897 24 6 0 3.955789 -0.572925 0.480534 25 6 0 -2.976783 3.597030 -0.247062 26 6 0 5.120955 -0.528531 1.253777 27 6 0 4.037087 -0.265663 -0.881600 28 6 0 6.333034 -0.185156 0.687671 29 6 0 5.244466 0.078333 -1.459407 30 6 0 6.401146 0.120765 -0.675781 31 6 0 7.651175 0.474073 -1.265734 32 1 0 -1.516319 -1.984650 1.025792 33 1 0 -0.338652 1.115816 1.145263 34 1 0 -1.705261 0.377016 1.998951 35 1 0 -0.101528 -2.047638 -1.677064 36 1 0 -1.756193 -2.607058 -1.386140 37 1 0 -0.393821 -3.444337 -0.632723 38 1 0 -1.026854 1.259211 -1.300685 39 1 0 -2.679468 0.074667 -2.539641 40 1 0 -5.971751 -1.258840 0.891607 41 1 0 -5.066914 -0.258239 -3.176687 42 1 0 -3.653785 1.967928 2.354803 43 1 0 3.073764 -1.158466 3.221040 44 1 0 -3.098797 4.356370 -1.001101 45 1 0 5.085983 -0.768472 2.306848 46 1 0 3.137376 -0.300069 -1.477291 47 1 0 7.227811 -0.154524 1.292079 48 1 0 5.298366 0.314785 -2.512192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433335 0.000000 3 F 8.724079 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941214 3.369808 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666646 3.075659 4.858873 7 N 5.852263 4.488360 6.283970 2.841158 1.350206 8 N 7.008605 4.511489 5.880361 4.799389 2.183562 9 N 9.328481 12.824445 15.686457 9.475177 11.222698 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119176 6.344871 2.384911 3.809209 12 C 3.543381 2.883947 6.361709 2.398242 1.445140 13 C 4.970096 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140884 6.358498 2.807247 4.993338 15 C 1.743265 4.157604 7.805711 2.977129 4.290742 16 C 5.210174 1.351978 3.580559 3.719853 3.282649 17 C 6.197015 3.606254 3.605018 2.741942 3.624494 18 C 2.533469 6.251758 9.921527 4.310582 5.664837 19 C 6.520934 2.334078 2.340035 4.850408 4.315315 20 C 7.351550 4.101265 2.349997 4.127291 4.583626 21 C 5.785898 3.399347 5.780865 4.212631 1.338862 22 C 1.710311 5.996470 10.105910 5.029162 5.791536 23 C 7.462315 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066798 5.110370 6.666151 25 C 6.972021 4.996957 6.157706 4.057074 2.083995 26 C 4.692372 8.702028 12.365270 6.453765 7.744204 27 C 4.963143 8.060656 11.000244 4.866828 6.836205 28 C 6.063410 9.975122 13.459814 7.382112 8.796678 29 C 6.277319 9.418903 12.211811 6.037384 8.005881 30 C 6.748412 10.301504 13.394096 7.206647 8.917421 31 C 8.171194 11.689851 14.646611 8.435514 10.172380 32 H 2.788438 2.392063 6.060896 3.296001 4.032906 33 H 3.236825 3.872040 7.397228 2.524694 2.072516 34 H 3.184694 2.297485 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910275 2.510473 5.181424 36 H 4.820697 3.960180 5.425541 3.092615 5.111943 37 H 3.909470 4.667605 7.042274 3.831246 5.900320 38 H 5.131437 4.526935 6.302763 0.971616 2.522104 39 H 6.390512 4.478960 4.486533 2.329451 3.892257 40 H 6.938964 2.573574 2.603272 5.817686 4.983154 41 H 8.298899 5.180632 2.589083 4.749572 5.408158 42 H 5.648170 2.990829 5.848357 4.863901 2.123796 43 H 2.442501 6.799927 11.062956 6.058420 6.586837 44 H 7.925246 5.990235 6.566740 4.655620 3.121582 45 H 4.421344 8.664779 12.603417 6.928503 7.922030 46 H 4.892425 7.452356 10.082121 3.978377 6.234583 47 H 6.760321 10.823907 14.448648 8.405934 9.670273 48 H 7.097917 9.901310 12.328206 6.218986 8.363664 6 7 8 9 10 6 N 0.000000 7 N 5.204009 0.000000 8 N 7.028570 2.251488 0.000000 9 N 7.589602 10.927282 13.014632 0.000000 10 C 3.206183 2.955333 4.401938 10.344251 0.000000 11 C 2.479799 4.452502 5.824843 10.010200 1.553488 12 C 3.578350 2.420361 3.594055 10.432460 1.543457 13 C 4.636147 3.281028 4.147208 11.760414 1.526419 14 C 2.980718 5.377093 6.881296 10.012141 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074055 4.245544 12.877115 2.557947 17 C 5.434152 3.598444 4.517652 12.113652 2.540580 18 C 1.375804 6.064859 7.816862 6.845027 4.389816 19 C 6.826867 4.960203 4.705571 14.159953 3.846170 20 C 6.768942 4.565544 4.953548 13.457552 3.829731 21 C 6.083414 2.197314 1.321092 12.484081 3.520768 22 C 2.309352 6.452588 7.902833 7.752256 4.739255 23 C 7.345177 5.140469 5.021244 14.397403 4.310279 24 C 2.448508 6.838685 8.751100 5.378752 5.505910 25 C 6.509609 1.320303 1.352112 12.077636 4.057654 26 C 3.734553 7.966537 9.785649 4.820137 6.773423 27 C 2.820570 6.749452 8.844533 4.820504 5.594721 28 C 4.865311 8.865999 10.773630 3.501919 7.877852 29 C 4.202024 7.786015 9.923326 3.501742 6.886305 30 C 5.056064 8.788669 10.840625 2.586256 7.930887 31 C 6.448530 9.942114 12.019677 1.159566 9.250675 32 H 3.318611 4.916888 5.905592 10.905062 2.132821 33 H 3.018096 2.715258 4.196051 9.465010 2.150613 34 H 3.977923 3.295398 3.911182 11.034246 2.194112 35 H 2.727929 5.317471 7.084600 9.207680 2.809729 36 H 4.013359 5.452003 6.765710 10.959804 2.750794 37 H 3.219156 6.383884 7.831066 10.051000 3.485419 38 H 3.790175 2.022802 4.123730 9.716945 1.926986 39 H 5.191717 3.547279 4.890937 11.395005 2.708223 40 H 7.568752 5.763580 5.187657 15.010993 4.704393 41 H 7.498585 5.172762 5.592529 13.845937 4.699424 42 H 6.386914 3.221634 2.148621 13.041248 3.915786 43 H 3.348711 7.281875 8.626987 7.722458 5.747010 44 H 7.239653 2.096558 2.144267 12.325508 4.891233 45 H 4.094920 8.303981 9.957213 5.620078 7.044815 46 H 2.438957 6.066026 8.218891 5.636973 4.839091 47 H 5.828522 9.780608 11.619418 3.483780 8.844220 48 H 4.828578 7.985750 10.188193 3.483552 7.230010 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838854 4.483989 17 C 3.538436 3.649088 1.392205 3.573110 4.871415 18 C 3.659987 4.400775 5.861077 4.259202 2.213810 19 C 4.436994 4.368967 2.443190 4.850047 5.816301 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432146 5.994418 5.376885 22 C 3.901945 4.473701 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919848 5.544373 6.993959 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491619 6.157108 26 C 6.148111 6.641922 8.275844 6.581949 4.716049 27 C 5.193733 5.855750 7.017965 5.293058 4.109125 28 C 7.334763 7.787338 9.377852 7.640417 5.960101 29 C 6.552106 7.126267 8.283906 6.557426 5.490833 30 C 7.512359 8.003371 9.385780 7.633685 6.287966 31 C 8.884061 9.332899 10.683617 8.931555 7.696392 32 H 1.090417 2.802137 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756186 3.736641 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153928 5.039864 3.415770 5.640806 6.466016 41 H 5.587651 5.716913 3.413998 5.323700 6.974765 42 H 4.944658 2.859096 3.758290 6.230447 5.516815 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436094 4.443675 4.779938 7.212146 7.011184 45 H 6.334657 6.773556 8.533612 6.910623 4.843367 46 H 4.539869 5.300293 6.186466 4.506413 3.702117 47 H 8.272127 8.666209 10.353242 8.623486 6.853537 48 H 7.012097 7.590875 8.540864 6.864698 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743601 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081340 2.420969 0.000000 21 C 3.410790 4.182192 6.836699 4.138296 4.804041 22 C 6.631744 7.218620 1.368577 7.985707 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715279 1.466499 9.231357 9.083572 25 C 4.525769 4.135533 7.347487 5.119591 4.766148 26 C 9.090102 9.062554 2.502867 10.451025 10.430055 27 C 8.091990 7.500425 2.474437 9.379331 8.864643 28 C 10.282386 10.051943 3.768524 11.633244 11.429356 29 C 9.407856 8.663130 3.750576 10.676645 10.014342 30 C 10.429536 9.877765 4.258803 11.740456 11.245542 31 C 11.772418 11.092406 5.685472 13.067288 12.448010 32 H 2.762490 3.830867 4.305379 3.980723 4.797095 33 H 4.117815 4.453454 3.631108 5.440121 5.704005 34 H 2.948165 4.200757 4.651272 4.234474 5.202709 35 H 4.557750 3.782410 4.045057 5.572971 4.940528 36 H 3.381213 2.936679 5.318397 4.156160 3.786680 37 H 4.560057 4.568752 4.300785 5.513562 5.517197 38 H 3.949289 2.842458 4.895573 4.994732 4.151020 39 H 3.343303 1.079622 6.517536 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837452 3.391507 1.079593 42 H 3.353314 4.695440 7.065956 4.017533 5.210519 43 H 7.544092 8.250253 2.210294 8.889738 9.512437 44 H 5.393300 4.648486 8.085407 5.858488 5.160681 45 H 9.206244 9.448577 2.733141 10.574162 10.794224 46 H 7.338496 6.552917 2.660272 8.577201 7.901455 47 H 11.206770 11.074434 4.640910 12.568377 12.452181 48 H 9.750496 8.750938 4.615154 10.960855 10.063885 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761435 8.801050 0.000000 24 C 7.896513 2.531827 9.738164 0.000000 25 C 2.087154 7.657219 5.202265 8.122713 0.000000 26 C 8.912041 3.017854 11.033331 1.399103 9.211196 27 C 8.141789 3.764942 9.692279 1.398724 8.032273 28 C 9.995418 4.397585 12.129769 2.417553 10.092143 29 C 9.312799 4.943827 10.918472 2.418304 9.024408 30 C 10.181299 5.202190 12.082173 2.792497 10.010683 31 C 11.436589 6.605410 13.347097 4.219186 11.124030 32 H 4.767346 4.221305 4.829481 5.677520 5.908321 33 H 3.238309 3.780999 6.088313 4.662181 3.880042 34 H 2.642331 4.406374 5.187465 5.937631 4.126722 35 H 6.316110 4.846487 5.701581 4.826161 6.494172 36 H 5.972452 5.788611 4.296659 6.344202 6.424799 37 H 6.863816 4.692740 5.909573 5.329489 7.510078 38 H 3.744414 5.590446 5.040294 5.599660 3.221450 39 H 4.668031 7.182966 3.362981 7.318980 4.213236 40 H 4.590016 8.502950 2.156412 9.959694 5.817720 41 H 5.635114 9.354002 2.137026 9.740814 5.273940 42 H 1.077115 6.822414 4.895910 8.238595 3.143566 43 H 7.510385 1.076282 9.768411 2.937890 8.441065 44 H 3.128030 8.504427 5.727309 8.732719 1.077061 45 H 9.000413 2.719283 11.276685 2.156618 9.517787 46 H 7.565617 4.027282 8.792259 2.139469 7.354168 47 H 10.826307 5.055449 13.115514 3.397027 10.980749 48 H 9.686693 5.882198 11.069722 3.398080 9.185969 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060077 7.492685 8.367459 33 H 5.702891 5.016348 6.812732 6.247550 7.052036 34 H 6.926220 6.456405 8.163925 7.768408 8.540122 35 H 6.178337 4.575623 7.103829 5.757323 6.927431 36 H 7.654057 6.268874 8.694934 7.498394 8.630632 37 H 6.517174 5.458832 7.590538 6.699469 7.673551 38 H 6.893247 5.305127 7.759362 6.383503 7.540673 39 H 8.694853 6.926546 9.576442 7.997228 9.270041 40 H 11.122619 10.213104 12.353223 11.537713 12.547852 41 H 11.112819 9.388839 12.037334 10.458818 11.743704 42 H 9.189159 8.637867 10.351408 9.863957 10.662931 43 H 2.908252 4.307753 4.241241 5.305488 5.281393 44 H 9.824005 8.502842 10.603624 9.387315 10.406494 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140137 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370309 3.318743 0.000000 34 H 9.910120 2.561289 1.772633 0.000000 35 H 8.162880 3.051399 4.246080 4.686576 0.000000 36 H 9.899819 2.502468 4.719874 4.512885 1.770736 37 H 8.970874 2.478177 4.894821 4.821651 1.768291 38 H 8.713543 4.021779 2.544965 3.482256 3.454437 39 H 10.416552 4.278553 4.487976 4.651807 3.448766 40 H 13.901123 4.516158 6.118426 4.701614 6.455989 41 H 12.881685 5.766112 6.551620 6.204151 5.486882 42 H 11.964197 4.685926 3.630316 2.540547 6.708149 43 H 6.614303 5.154663 4.596280 5.166264 5.904619 44 H 11.432592 6.842592 4.767229 5.174700 7.102947 45 H 4.570280 6.834514 5.858882 6.894051 6.664690 46 H 4.584586 5.546180 4.578787 5.999486 3.685703 47 H 2.667728 8.937565 7.673766 8.976746 8.131352 48 H 2.667347 8.015276 6.767170 8.330970 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792731 0.000000 39 H 3.061805 4.609111 2.381027 0.000000 40 H 4.977625 6.181689 5.966468 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206933 6.988941 4.556934 5.337539 4.233904 43 H 6.830300 5.665760 6.565533 8.234424 9.341182 44 H 7.102125 8.264601 3.738328 4.569018 6.585347 45 H 7.989614 6.769755 7.381908 9.192474 11.158712 46 H 5.410871 4.803027 4.450096 5.924921 9.460820 47 H 9.690206 8.521560 8.767015 10.624913 13.251729 48 H 7.718287 7.075619 6.509077 7.981494 11.877612 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392880 7.468911 0.000000 44 H 5.468205 4.156292 9.291954 0.000000 45 H 11.550360 9.158261 2.244297 10.207701 0.000000 46 H 8.378548 8.120876 4.776526 7.797374 4.282076 47 H 13.082082 11.137474 4.688805 11.499812 2.448288 48 H 10.402352 10.322865 6.323707 9.440876 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900775 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4006677202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3608515712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2704 41. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000670 -0.000003199 -0.000002044 2 9 0.000000404 -0.000003343 -0.000000794 3 9 0.000000102 0.000000012 -0.000000534 4 8 -0.000000233 0.000001403 0.000000644 5 7 -0.000000579 -0.000001713 0.000002882 6 7 0.000000273 0.000000150 -0.000001456 7 7 -0.000000877 -0.000000274 0.000004026 8 7 -0.000000952 -0.000002109 0.000005105 9 7 -0.000000494 0.000004799 0.000000416 10 6 -0.000000007 -0.000000290 0.000000030 11 6 0.000000452 -0.000000584 -0.000001860 12 6 -0.000000155 -0.000001774 0.000001353 13 6 0.000000027 -0.000000219 -0.000000126 14 6 0.000000600 0.000001003 -0.000003095 15 6 0.000000427 -0.000001137 -0.000001691 16 6 0.000000258 -0.000001697 -0.000000627 17 6 -0.000000108 0.000001389 0.000000193 18 6 0.000000387 -0.000000647 -0.000001253 19 6 0.000000248 -0.000001704 -0.000000694 20 6 -0.000000096 0.000001506 0.000000014 21 6 -0.000000490 -0.000002959 0.000003667 22 6 0.000000497 -0.000002507 -0.000001662 23 6 0.000000104 -0.000000059 -0.000000369 24 6 0.000000174 0.000000515 -0.000000985 25 6 -0.000001084 -0.000000531 0.000005137 26 6 0.000000239 -0.000000253 -0.000001042 27 6 -0.000000075 0.000002377 -0.000000561 28 6 0.000000054 0.000000876 -0.000000574 29 6 -0.000000273 0.000003451 -0.000000290 30 6 -0.000000220 0.000002709 -0.000000201 31 6 0.000000037 0.000003973 -0.000000075 32 1 0.000000644 -0.000001799 -0.000002366 33 1 -0.000000250 -0.000001640 0.000001665 34 1 0.000000034 -0.000003169 0.000000775 35 1 0.000000412 0.000002195 -0.000002583 36 1 0.000000603 0.000001334 -0.000003184 37 1 0.000000910 0.000000717 -0.000004422 38 1 -0.000000506 0.000001424 0.000001889 39 1 -0.000000276 0.000002601 0.000000465 40 1 0.000000418 -0.000002913 -0.000001011 41 1 -0.000000241 0.000002761 0.000000237 42 1 -0.000000405 -0.000004197 0.000003079 43 1 0.000000584 -0.000003409 -0.000001705 44 1 -0.000001384 0.000000447 0.000006203 45 1 0.000000400 -0.000001633 -0.000001359 46 1 -0.000000079 0.000002876 -0.000000549 47 1 0.000000157 0.000000345 -0.000000727 48 1 -0.000000331 0.000004897 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 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 0.000000259 RMS 0.000000034 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.55D-11 DEPred=-1.78D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.77485348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00001 -0.00001 -0.81262 D7 1.30982 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00001 0.00001 -1.01142 D11 1.06434 0.00000 0.00000 0.00001 0.00001 1.06435 D12 3.13148 0.00000 0.00000 0.00001 0.00001 3.13148 D13 1.97098 0.00000 0.00000 0.00002 0.00002 1.97100 D14 -2.23643 0.00000 0.00000 0.00002 0.00002 -2.23642 D15 -0.16930 0.00000 0.00000 0.00002 0.00002 -0.16928 D16 -0.02083 -0.00000 0.00000 -0.00000 -0.00000 -0.02083 D17 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D18 -3.01608 -0.00000 0.00000 -0.00001 -0.00001 -3.01609 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 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 -0.92532 0.00000 0.00000 -0.00000 -0.00000 -0.92532 D31 1.22948 0.00000 0.00000 -0.00000 -0.00000 1.22948 D32 -3.00431 0.00000 0.00000 -0.00000 -0.00000 -3.00431 D33 -2.98647 0.00000 0.00000 -0.00000 -0.00000 -2.98647 D34 -0.83168 0.00000 0.00000 -0.00000 -0.00000 -0.83168 D35 1.21772 0.00000 0.00000 -0.00000 -0.00000 1.21772 D36 1.16954 -0.00000 0.00000 -0.00000 -0.00000 1.16954 D37 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D38 -0.90945 0.00000 0.00000 -0.00000 -0.00000 -0.90945 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89834 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85266 -0.00000 0.00000 0.00000 0.00000 -0.85266 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04002 0.00000 0.00000 0.00000 0.00000 -3.04002 D49 0.10125 0.00000 0.00000 0.00001 0.00001 0.10125 D50 1.18376 0.00000 0.00000 0.00000 0.00000 1.18376 D51 -1.95815 0.00000 0.00000 0.00000 0.00000 -1.95815 D52 -0.93773 -0.00000 0.00000 0.00000 0.00000 -0.93772 D53 2.20355 0.00000 0.00000 0.00001 0.00001 2.20355 D54 1.12644 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04235 -0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04738 D60 -3.11336 0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00000 0.00001 0.00001 1.84481 D64 -1.29077 0.00000 0.00000 0.00001 0.00001 -1.29076 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87268 0.00000 0.00000 0.00001 0.00001 0.87269 D67 -0.18641 0.00000 0.00000 0.00001 0.00001 -0.18639 D68 2.96121 0.00000 0.00000 0.00001 0.00001 2.96122 D69 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13945 0.00000 0.00000 0.00001 0.00001 -3.13944 D87 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07021 0.00000 0.00000 0.00008 0.00008 -3.07013 D90 0.07109 0.00000 0.00000 0.00008 0.00008 0.07116 D91 0.07336 0.00000 0.00000 0.00008 0.00008 0.07345 D92 -3.06853 0.00000 0.00000 0.00008 0.00008 -3.06845 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00737 0.00000 0.00000 0.00001 0.00001 0.00738 D103 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00001 0.00001 -3.13391 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13458 D112 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.555089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564383 2.599757 2 9 0 -3.557554 -0.955284 1.729933 3 9 0 -6.923242 -0.957196 -1.512702 4 8 0 -0.782800 0.323081 -1.210249 5 7 0 -2.190543 1.985940 0.815582 6 7 0 1.565207 -1.041313 0.233677 7 7 0 -1.982717 2.729258 -0.292273 8 7 0 -3.806371 3.454621 0.811055 9 7 0 8.667080 0.760925 -1.745555 10 6 0 -1.503989 -0.181544 -0.113309 11 6 0 -0.863010 -1.542949 0.272756 12 6 0 -1.380966 0.814013 1.059718 13 6 0 -2.968600 -0.394072 -0.487073 14 6 0 -0.774518 -2.470690 -0.935627 15 6 0 0.493455 -1.360925 0.887033 16 6 0 -3.929610 -0.773148 0.442981 17 6 0 -3.407205 -0.213284 -1.795957 18 6 0 2.658373 -0.932559 1.061926 19 6 0 -5.260545 -0.969091 0.133828 20 6 0 -4.733942 -0.399397 -2.159472 21 6 0 -3.286339 2.421608 1.449597 22 6 0 2.399052 -1.179731 2.382782 23 6 0 -5.637132 -0.774508 -1.182898 24 6 0 3.955783 -0.572923 0.480540 25 6 0 -2.976767 3.597028 -0.247096 26 6 0 5.120968 -0.528618 1.253760 27 6 0 4.037057 -0.265567 -0.881573 28 6 0 6.333042 -0.185232 0.687651 29 6 0 5.244432 0.078440 -1.459383 30 6 0 6.401131 0.120787 -0.675780 31 6 0 7.651156 0.474105 -1.265736 32 1 0 -1.516324 -1.984645 1.025813 33 1 0 -0.338645 1.115816 1.145250 34 1 0 -1.705257 0.377029 1.998945 35 1 0 -0.101532 -2.047669 -1.677043 36 1 0 -1.756198 -2.607083 -1.386111 37 1 0 -0.393828 -3.444355 -0.632685 38 1 0 -1.026848 1.259188 -1.300702 39 1 0 -2.679458 0.074627 -2.539648 40 1 0 -5.971755 -1.258813 0.891612 41 1 0 -5.066903 -0.258277 -3.176695 42 1 0 -3.653763 1.967963 2.354794 43 1 0 3.073767 -1.158466 3.221049 44 1 0 -3.098781 4.356360 -1.001144 45 1 0 5.086014 -0.768641 2.306812 46 1 0 3.137332 -0.299907 -1.477246 47 1 0 7.227835 -0.154669 1.292040 48 1 0 5.298314 0.314968 -2.512152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433346 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941226 3.369800 6.039983 2.975035 0.000000 6 N 2.557699 5.337495 8.666641 3.075651 4.858862 7 N 5.852276 4.488349 6.283962 2.841157 1.350206 8 N 7.008616 4.511486 5.880380 4.799396 2.183562 9 N 9.328481 12.824432 15.686437 9.475151 11.222659 10 C 3.786655 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543392 2.883944 6.361710 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140888 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290741 16 C 5.210182 1.351978 3.580559 3.719852 3.282644 17 C 6.197019 3.606254 3.605018 2.741941 3.624499 18 C 2.533469 6.251760 9.921525 4.310578 5.664832 19 C 6.520941 2.334078 2.340035 4.850408 4.315311 20 C 7.351554 4.101264 2.349997 4.127290 4.583630 21 C 5.785908 3.399345 5.780882 4.212637 1.338861 22 C 1.710312 5.996477 10.105913 5.029164 5.791543 23 C 7.462321 3.583561 1.340232 4.976946 4.846955 24 C 3.971400 7.626101 11.066791 5.110358 6.666136 25 C 6.972033 4.996948 6.157709 4.057078 2.083995 26 C 4.692374 8.702041 12.365273 6.453775 7.744237 27 C 4.963140 8.060632 11.000219 4.866781 6.836127 28 C 6.063412 9.975130 13.459812 7.382115 8.796697 29 C 6.277317 9.418878 12.211784 6.037337 8.005803 30 C 6.748412 10.301494 13.394081 7.206625 8.917389 31 C 8.171194 11.689839 14.646593 8.435490 10.172343 32 H 2.788438 2.392068 6.060897 3.296002 4.032904 33 H 3.236838 3.872038 7.397229 2.524693 2.072516 34 H 3.184706 2.297482 6.429556 3.339575 2.055346 35 H 4.386816 4.974422 6.910272 2.510474 5.181424 36 H 4.820693 3.960184 5.425541 3.092619 5.111944 37 H 3.909460 4.667612 7.042275 3.831247 5.900320 38 H 5.131447 4.526931 6.302758 0.971616 2.522106 39 H 6.390514 4.478960 4.486533 2.329451 3.892264 40 H 6.938972 2.573574 2.603272 5.817685 4.983148 41 H 8.298902 5.180632 2.589083 4.749571 5.408163 42 H 5.648178 2.990832 5.848382 4.863907 2.123795 43 H 2.442502 6.799935 11.062960 6.058423 6.586845 44 H 7.925259 5.990226 6.566740 4.655624 3.121583 45 H 4.421347 8.664808 12.603431 6.928532 7.922107 46 H 4.892420 7.452315 10.082084 3.978295 6.234454 47 H 6.760324 10.823924 14.448654 8.405948 9.670319 48 H 7.097914 9.901273 12.328168 6.218920 8.363549 6 7 8 9 10 6 N 0.000000 7 N 5.203998 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589600 10.927239 13.014578 0.000000 10 C 3.206176 2.955331 4.401944 10.344231 0.000000 11 C 2.479798 4.452500 5.824848 10.010196 1.553487 12 C 3.578339 2.420361 3.594056 10.432430 1.543457 13 C 4.636142 3.281022 4.147221 11.760394 1.526419 14 C 2.980722 5.377092 6.881305 10.012147 2.539395 15 C 1.295252 4.924611 6.456297 8.845389 2.526144 16 C 5.505337 4.074045 4.245551 12.877099 2.557947 17 C 5.434144 3.598443 4.517674 12.113628 2.540579 18 C 1.375804 6.064856 7.816854 6.845027 4.389813 19 C 6.826864 4.960192 4.705581 14.159936 3.846170 20 C 6.768936 4.565540 4.953573 13.457528 3.829731 21 C 6.083402 2.197314 1.321093 12.484034 3.520774 22 C 2.309352 6.452598 7.902836 7.752257 4.739259 23 C 7.345172 5.140462 5.021262 14.397383 4.310279 24 C 2.448507 6.838672 8.751080 5.378752 5.505901 25 C 6.509599 1.320303 1.352112 12.077584 4.057657 26 C 3.734550 7.966576 9.785682 4.820137 6.773433 27 C 2.820569 6.749366 8.844442 4.820504 5.594683 28 C 4.865308 8.866023 10.773647 3.501919 7.877856 29 C 4.202023 7.785928 9.923232 3.501742 6.886268 30 C 5.056061 8.788636 10.840583 2.586256 7.930870 31 C 6.448527 9.942075 12.019628 1.159566 9.250656 32 H 3.318612 4.916885 5.905595 10.905061 2.132820 33 H 3.018083 2.715261 4.196048 9.464977 2.150613 34 H 3.977914 3.295398 3.911181 11.034221 2.194112 35 H 2.727933 5.317469 7.084608 9.207684 2.809728 36 H 4.013362 5.452002 6.765723 10.959808 2.750795 37 H 3.219163 6.383883 7.831074 10.051016 3.485419 38 H 3.790168 2.022801 4.123736 9.716913 1.926986 39 H 5.191707 3.547282 4.890962 11.394977 2.708223 40 H 7.568750 5.763568 5.187662 15.010979 4.704393 41 H 7.498578 5.172761 5.592558 13.845910 4.699423 42 H 6.386902 3.221634 2.148621 13.041203 3.915793 43 H 3.348711 7.281886 8.626989 7.722459 5.747013 44 H 7.239643 2.096558 2.144267 12.325453 4.891235 45 H 4.094915 8.304066 9.957297 5.620079 7.044843 46 H 2.438958 6.065880 8.218748 5.636974 4.839028 47 H 5.828518 9.780662 11.619468 3.483780 8.844234 48 H 4.828578 7.985617 10.188053 3.483552 7.229958 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390050 3.838856 4.483990 17 C 3.538433 3.649091 1.392205 3.573106 4.871413 18 C 3.659987 4.400770 5.861075 4.259203 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633043 6.126288 21 C 4.793244 2.523255 3.432157 5.994425 5.376884 22 C 3.901946 4.473707 6.137183 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919846 5.544360 6.993951 5.289877 3.574059 25 C 5.581897 3.464031 3.998316 6.491624 6.157108 26 C 6.148107 6.641947 8.275852 6.581931 4.716047 27 C 5.193730 5.855688 7.017933 5.293085 4.109123 28 C 7.334759 7.787352 9.377854 7.640403 5.960099 29 C 6.552103 7.126208 8.283873 6.557450 5.490831 30 C 7.512355 8.003346 9.385764 7.633690 6.287964 31 C 8.884057 9.332872 10.683598 8.931560 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893254 4.193745 3.015156 35 H 2.153209 4.161254 3.517171 1.086993 2.720314 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727177 38 H 3.217854 2.427996 2.676876 3.756187 3.736642 39 H 3.718286 3.897204 2.125170 3.560943 4.885726 40 H 5.153930 5.039862 3.415770 5.640809 6.466018 41 H 5.587649 5.716916 3.413998 5.323695 6.974762 42 H 4.944662 2.859096 3.758306 6.230454 5.516814 43 H 4.933403 5.329791 7.130544 5.814567 3.485201 44 H 6.436096 4.443676 4.779940 7.212150 7.011185 45 H 6.334652 6.773616 8.533634 6.910588 4.843364 46 H 4.539867 5.300190 6.186414 4.506464 3.702115 47 H 8.272123 8.666243 10.353253 8.623463 6.853536 48 H 7.012095 7.590789 8.540817 6.864737 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618914 6.743596 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410797 4.182211 6.836690 4.138306 4.804061 22 C 6.631749 7.218621 1.368577 7.985712 8.492384 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888024 7.715269 1.466499 9.231352 9.083562 25 C 4.525765 4.135544 7.347482 5.119588 4.766157 26 C 9.090111 9.062557 2.502867 10.451033 10.430058 27 C 8.091963 7.500391 2.474436 9.379307 8.864613 28 C 10.282390 10.051940 3.768524 11.633247 11.429353 29 C 9.407828 8.663094 3.750575 10.676619 10.014309 30 C 10.429523 9.877745 4.258802 11.740443 11.245523 31 C 11.772404 11.092383 5.685472 13.067273 12.447988 32 H 2.762493 3.830866 4.305379 3.980726 4.797094 33 H 4.117814 4.453455 3.631102 5.440120 5.704006 34 H 2.948165 4.200759 4.651268 4.234474 5.202711 35 H 4.557750 3.782404 4.045058 5.572971 4.940522 36 H 3.381215 2.936676 5.318398 4.156162 3.786676 37 H 4.560061 4.568748 4.300786 5.513566 5.517194 38 H 3.949285 2.842455 4.895571 4.994727 4.151016 39 H 3.343303 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837446 3.391506 1.079593 42 H 3.353327 4.695462 7.065946 4.017552 5.210545 43 H 7.544098 8.250255 2.210294 8.889744 9.512439 44 H 5.393294 4.648495 8.085403 5.858482 5.160688 45 H 9.206268 9.448593 2.733140 10.574182 10.794238 46 H 7.338453 6.552865 2.660271 8.577162 7.901410 47 H 11.206783 11.074440 4.640910 12.568388 12.452185 48 H 9.750456 8.750888 4.615153 10.960818 10.063839 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761452 8.801053 0.000000 24 C 7.896495 2.531827 9.738157 0.000000 25 C 2.087154 7.657226 5.202268 8.122697 0.000000 26 C 8.912071 3.017858 11.033336 1.399102 9.211234 27 C 8.141707 3.764940 9.692253 1.398724 8.032181 28 C 9.995433 4.397587 12.129768 2.417553 10.092165 29 C 9.312715 4.943826 10.918443 2.418304 9.024312 30 C 10.181262 5.202190 12.082157 2.792497 10.010644 31 C 11.436546 6.605410 13.347078 4.219186 11.123984 32 H 4.767349 4.221306 4.829482 5.677520 5.908321 33 H 3.238305 3.781006 6.088313 4.662166 3.880042 34 H 2.642330 4.406380 5.187466 5.937621 4.126722 35 H 6.316115 4.846485 5.701578 4.826163 6.494176 36 H 5.972462 5.788609 4.296659 6.344204 6.424806 37 H 6.863822 4.692733 5.909573 5.329494 7.510082 38 H 3.744419 5.590453 5.040290 5.599649 3.221454 39 H 4.668051 7.182965 3.362981 7.318967 4.213252 40 H 4.590022 8.502956 2.156413 9.959691 5.817714 41 H 5.635137 9.354002 2.137026 9.740803 5.273954 42 H 1.077115 6.822414 4.895933 8.238575 3.143566 43 H 7.510387 1.076282 9.768415 2.937890 8.441073 44 H 3.128030 8.504435 5.727310 8.732703 1.077061 45 H 9.000490 2.719289 11.276701 2.156617 9.517876 46 H 7.565487 4.027277 8.792218 2.139469 7.354017 47 H 10.826351 5.055454 13.115521 3.397027 10.980805 48 H 9.686571 5.882195 11.069682 3.398080 9.185824 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708963 2.447012 2.446706 1.426690 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702922 5.016274 6.812748 6.247481 7.052008 34 H 6.926244 6.456353 8.163938 7.768357 8.540102 35 H 6.178319 4.575651 7.103815 5.757347 6.927435 36 H 7.654042 6.268896 8.694921 7.498415 8.630635 37 H 6.517145 5.458881 7.590517 6.699515 7.673563 38 H 6.893270 5.305062 7.759374 6.383439 7.540647 39 H 8.694854 6.926508 9.576436 7.997188 9.270018 40 H 11.122628 10.213082 12.353227 11.537689 12.547842 41 H 11.112819 9.388809 12.037328 10.458785 11.743683 42 H 9.189184 8.637791 10.351420 9.863879 10.662895 43 H 2.908259 4.307750 4.241246 5.305485 5.281394 44 H 9.824046 8.502746 10.603649 9.387214 10.406453 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370279 3.318742 0.000000 34 H 9.910097 2.561286 1.772633 0.000000 35 H 8.162884 3.051399 4.246080 4.686575 0.000000 36 H 9.899824 2.502468 4.719875 4.512884 1.770736 37 H 8.970889 2.478178 4.894819 4.821649 1.768291 38 H 8.713513 4.021779 2.544968 3.482257 3.454438 39 H 10.416525 4.278550 4.487978 4.651810 3.448757 40 H 13.901110 4.516161 6.118424 4.701613 6.455990 41 H 12.881660 5.766110 6.551622 6.204154 5.486875 42 H 11.964156 4.685930 3.630311 2.540546 6.708155 43 H 6.614304 5.154664 4.596287 5.166271 5.904617 44 H 11.432543 6.842592 4.767230 5.174700 7.102952 45 H 4.570281 6.834508 5.858954 6.894107 6.664657 46 H 4.584587 5.546184 4.578665 5.999401 3.685760 47 H 2.667728 8.937561 7.673806 8.976779 8.131329 48 H 2.667347 8.015279 6.767072 8.330898 5.952965 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061800 4.609105 2.381027 0.000000 40 H 4.977628 6.181695 5.966463 4.938707 0.000000 41 H 4.436648 6.201671 4.705751 2.493301 4.286134 42 H 6.206945 6.988948 4.556940 5.337560 4.233918 43 H 6.830298 5.665754 6.565540 8.234423 9.341189 44 H 7.102131 8.264605 3.738331 4.569033 6.585337 45 H 7.989582 6.769694 7.381960 9.192488 11.158733 46 H 5.410915 4.803116 4.449981 5.924864 9.460785 47 H 9.690184 8.521522 8.767045 10.624916 13.251741 48 H 7.718321 7.075690 6.508981 7.981438 11.877578 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392881 7.468909 0.000000 44 H 5.468217 4.156292 9.291962 0.000000 45 H 11.550370 9.158330 2.244311 10.207795 0.000000 46 H 8.378504 8.120759 4.776519 7.797217 4.282076 47 H 13.082083 11.137512 4.688813 11.499872 2.448289 48 H 10.402305 10.322753 6.323703 9.440720 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900762 0.0620321 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 3115.4012444795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3614283365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2883 1146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003496 -0.000001963 2 9 0.000000387 -0.000003319 -0.000000909 3 9 0.000000151 0.000000010 -0.000000496 4 8 -0.000000202 0.000001306 0.000000631 5 7 -0.000000430 -0.000001727 0.000003055 6 7 0.000000394 0.000000035 -0.000001307 7 7 -0.000000788 -0.000000019 0.000003748 8 7 -0.000001037 -0.000002425 0.000005018 9 7 -0.000000311 0.000004843 0.000000321 10 6 0.000000073 -0.000000273 -0.000000085 11 6 0.000000412 -0.000000620 -0.000001823 12 6 -0.000000224 -0.000001891 0.000001299 13 6 0.000000042 -0.000000201 -0.000000132 14 6 0.000000617 0.000001008 -0.000003120 15 6 0.000000490 -0.000000838 -0.000001738 16 6 0.000000172 -0.000001801 -0.000000335 17 6 -0.000000161 0.000001419 0.000000062 18 6 0.000000279 -0.000000716 -0.000001530 19 6 0.000000362 -0.000001701 -0.000000613 20 6 -0.000000115 0.000001508 0.000000030 21 6 -0.000000802 -0.000002678 0.000003737 22 6 0.000000542 -0.000002298 -0.000001686 23 6 0.000000012 -0.000000043 -0.000000530 24 6 0.000000221 0.000000469 -0.000000946 25 6 -0.000000991 -0.000000527 0.000005313 26 6 0.000000130 -0.000000194 -0.000001044 27 6 0.000000015 0.000002321 -0.000000593 28 6 0.000000110 0.000000916 -0.000000644 29 6 -0.000000195 0.000003431 -0.000000212 30 6 -0.000000105 0.000002766 -0.000000413 31 6 -0.000000485 0.000003833 0.000000199 32 1 0.000000619 -0.000001817 -0.000002392 33 1 -0.000000230 -0.000001609 0.000001642 34 1 0.000000034 -0.000003168 0.000000808 35 1 0.000000419 0.000002202 -0.000002578 36 1 0.000000595 0.000001343 -0.000003177 37 1 0.000000899 0.000000739 -0.000004410 38 1 -0.000000530 0.000001436 0.000001949 39 1 -0.000000277 0.000002606 0.000000480 40 1 0.000000391 -0.000002924 -0.000001015 41 1 -0.000000231 0.000002767 0.000000245 42 1 -0.000000337 -0.000004174 0.000003084 43 1 0.000000607 -0.000003386 -0.000001644 44 1 -0.000001359 0.000000391 0.000006234 45 1 0.000000416 -0.000001585 -0.000001360 46 1 -0.000000025 0.000002853 -0.000000534 47 1 0.000000146 0.000000384 -0.000000706 48 1 -0.000000337 0.000004842 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 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 0.000000165 RMS 0.000000050 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 5.46D-12 DEPred=-2.56D-11 R=-2.14D-01 Trust test=-2.14D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.18761531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50665 0.49335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 2.69605 -0.00000 -0.00000 0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 0.00000 1.86450 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 -0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79043 -0.00000 -0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 -0.00000 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 0.00000 1.92365 A19 1.91277 -0.00000 -0.00000 0.00000 -0.00000 1.91277 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91709 -0.00000 0.00000 -0.00000 0.00000 1.91709 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11708 0.00000 -0.00000 0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.103185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564378 2.599751 2 9 0 -3.557552 -0.955298 1.729929 3 9 0 -6.923243 -0.957194 -1.512703 4 8 0 -0.782802 0.323093 -1.210246 5 7 0 -2.190549 1.985939 0.815595 6 7 0 1.565209 -1.041313 0.233671 7 7 0 -1.982722 2.729265 -0.292255 8 7 0 -3.806386 3.454610 0.811068 9 7 0 8.667092 0.760901 -1.745554 10 6 0 -1.503990 -0.181539 -0.113308 11 6 0 -0.863008 -1.542945 0.272749 12 6 0 -1.380969 0.814012 1.059724 13 6 0 -2.968602 -0.394068 -0.487073 14 6 0 -0.774515 -2.470679 -0.935641 15 6 0 0.493457 -1.360922 0.887026 16 6 0 -3.929609 -0.773154 0.442979 17 6 0 -3.407208 -0.213271 -1.795955 18 6 0 2.658375 -0.932556 1.061920 19 6 0 -5.260544 -0.969098 0.133826 20 6 0 -4.733945 -0.399384 -2.159470 21 6 0 -3.286351 2.421596 1.449607 22 6 0 2.399051 -1.179723 2.382777 23 6 0 -5.637133 -0.774506 -1.182899 24 6 0 3.955786 -0.572924 0.480537 25 6 0 -2.976777 3.597028 -0.247077 26 6 0 5.120962 -0.528574 1.253768 27 6 0 4.037072 -0.265616 -0.881587 28 6 0 6.333038 -0.185195 0.687660 29 6 0 5.244450 0.078384 -1.459396 30 6 0 6.401139 0.120774 -0.675781 31 6 0 7.651166 0.474086 -1.265736 32 1 0 -1.516321 -1.984647 1.025803 33 1 0 -0.338650 1.115816 1.145258 34 1 0 -1.705260 0.377021 1.998949 35 1 0 -0.101529 -2.047653 -1.677053 36 1 0 -1.756195 -2.607069 -1.386126 37 1 0 -0.393824 -3.444346 -0.632703 38 1 0 -1.026850 1.259200 -1.300692 39 1 0 -2.679462 0.074648 -2.539644 40 1 0 -5.971753 -1.258828 0.891608 41 1 0 -5.066907 -0.258256 -3.176691 42 1 0 -3.653776 1.967943 2.354799 43 1 0 3.073765 -1.158459 3.221045 44 1 0 -3.098791 4.356365 -1.001121 45 1 0 5.085999 -0.768556 2.306830 46 1 0 3.137354 -0.299989 -1.477269 47 1 0 7.227823 -0.154597 1.292059 48 1 0 5.298340 0.314873 -2.512173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433340 0.000000 3 F 8.724082 4.673601 0.000000 4 O 4.518642 4.240064 6.279779 0.000000 5 N 4.941218 3.369804 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075655 4.858869 7 N 5.852268 4.488354 6.283966 2.841158 1.350206 8 N 7.008609 4.511487 5.880367 4.799392 2.183562 9 N 9.328481 12.824439 15.686447 9.475165 11.222682 10 C 3.786651 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543385 2.883946 6.361709 2.398242 1.445140 13 C 4.970098 2.361554 4.124101 2.411435 2.822542 14 C 3.954061 4.140886 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210178 1.351978 3.580559 3.719853 3.282646 17 C 6.197016 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664834 19 C 6.520938 2.334078 2.340035 4.850408 4.315313 20 C 7.351552 4.101265 2.349997 4.127290 4.583628 21 C 5.785902 3.399345 5.780872 4.212634 1.338862 22 C 1.710311 5.996474 10.105912 5.029161 5.791538 23 C 7.462318 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066794 5.110364 6.666144 25 C 6.972025 4.996952 6.157706 4.057076 2.083995 26 C 4.692373 8.702036 12.365272 6.453769 7.744221 27 C 4.963142 8.060645 11.000231 4.866805 6.836168 28 C 6.063411 9.975127 13.459813 7.382113 8.796689 29 C 6.277318 9.418892 12.211797 6.037361 8.005845 30 C 6.748412 10.301500 13.394088 7.206636 8.917407 31 C 8.171194 11.689846 14.646602 8.435502 10.172364 32 H 2.788439 2.392065 6.060897 3.296001 4.032905 33 H 3.236829 3.872039 7.397229 2.524694 2.072516 34 H 3.184699 2.297484 6.429555 3.339575 2.055346 35 H 4.386818 4.974421 6.910274 2.510474 5.181425 36 H 4.820696 3.960181 5.425541 3.092617 5.111943 37 H 3.909467 4.667608 7.042274 3.831247 5.900320 38 H 5.131440 4.526933 6.302761 0.971616 2.522105 39 H 6.390513 4.478960 4.486533 2.329451 3.892261 40 H 6.938968 2.573574 2.603272 5.817686 4.983151 41 H 8.298901 5.180632 2.589083 4.749572 5.408160 42 H 5.648172 2.990829 5.848368 4.863904 2.123795 43 H 2.442502 6.799931 11.062958 6.058419 6.586838 44 H 7.925250 5.990230 6.566739 4.655622 3.121582 45 H 4.421345 8.664794 12.603424 6.928517 7.922069 46 H 4.892423 7.452336 10.082102 3.978337 6.234521 47 H 6.760323 10.823916 14.448651 8.405941 9.670297 48 H 7.097916 9.901293 12.328187 6.218953 8.363610 6 7 8 9 10 6 N 0.000000 7 N 5.204005 0.000000 8 N 7.028566 2.251488 0.000000 9 N 7.589601 10.927263 13.014609 0.000000 10 C 3.206180 2.955332 4.401940 10.344242 0.000000 11 C 2.479799 4.452501 5.824845 10.010198 1.553488 12 C 3.578346 2.420361 3.594055 10.432447 1.543457 13 C 4.636145 3.281025 4.147213 11.760404 1.526419 14 C 2.980719 5.377093 6.881299 10.012144 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505339 4.074050 4.245546 12.877108 2.557947 17 C 5.434148 3.598443 4.517661 12.113640 2.540579 18 C 1.375804 6.064858 7.816859 6.845027 4.389814 19 C 6.826866 4.960197 4.705574 14.159945 3.846170 20 C 6.768939 4.565542 4.953558 13.457540 3.829731 21 C 6.083410 2.197314 1.321092 12.484061 3.520771 22 C 2.309352 6.452590 7.902833 7.752256 4.739256 23 C 7.345175 5.140465 5.021250 14.397393 4.310279 24 C 2.448508 6.838680 8.751092 5.378752 5.505906 25 C 6.509605 1.320303 1.352112 12.077613 4.057655 26 C 3.734552 7.966557 9.785667 4.820137 6.773428 27 C 2.820569 6.749411 8.844490 4.820504 5.594703 28 C 4.865310 8.866012 10.773641 3.501919 7.877854 29 C 4.202024 7.785974 9.923282 3.501742 6.886287 30 C 5.056062 8.788654 10.840607 2.586256 7.930879 31 C 6.448529 9.942097 12.019656 1.159566 9.250666 32 H 3.318612 4.916886 5.905592 10.905061 2.132820 33 H 3.018091 2.715259 4.196050 9.464996 2.150613 34 H 3.977920 3.295398 3.911182 11.034236 2.194112 35 H 2.727930 5.317471 7.084604 9.207681 2.809729 36 H 4.013360 5.452003 6.765715 10.959805 2.750794 37 H 3.219159 6.383884 7.831069 10.051007 3.485419 38 H 3.790172 2.022802 4.123733 9.716930 1.926986 39 H 5.191712 3.547280 4.890947 11.394991 2.708223 40 H 7.568751 5.763574 5.187657 15.010987 4.704393 41 H 7.498581 5.172761 5.592541 13.845923 4.699424 42 H 6.386910 3.221634 2.148621 13.041229 3.915789 43 H 3.348711 7.281877 8.626985 7.722458 5.747010 44 H 7.239650 2.096558 2.144267 12.325484 4.891234 45 H 4.094917 8.304023 9.957256 5.620078 7.044829 46 H 2.438958 6.065956 8.218822 5.636973 4.839060 47 H 5.828520 9.780636 11.619445 3.483780 8.844227 48 H 4.828578 7.985687 10.188127 3.483552 7.229985 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538435 3.649089 1.392206 3.573108 4.871414 18 C 3.659987 4.400773 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803955 2.431744 4.633045 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376885 22 C 3.901946 4.473702 6.137181 4.769694 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544368 6.993955 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148109 6.641935 8.275848 6.581940 4.716048 27 C 5.193732 5.855721 7.017949 5.293071 4.109124 28 C 7.334761 7.787346 9.377853 7.640410 5.960100 29 C 6.552104 7.126240 8.283890 6.557437 5.490832 30 C 7.512357 8.003360 9.385772 7.633687 6.287965 31 C 8.884059 9.332887 10.683608 8.931557 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676878 3.756187 3.736641 39 H 3.718288 3.897203 2.125170 3.560947 4.885728 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587650 5.716915 3.413998 5.323698 6.974763 42 H 4.944659 2.859096 3.758297 6.230450 5.516815 43 H 4.933402 5.329785 7.130542 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334654 6.773586 8.533623 6.910605 4.843365 46 H 4.539868 5.300244 6.186440 4.506437 3.702116 47 H 8.272125 8.666227 10.353248 8.623474 6.853537 48 H 7.012096 7.590835 8.540841 6.864716 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743598 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182201 6.836695 4.138300 4.804050 22 C 6.631747 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888027 7.715274 1.466499 9.231355 9.083566 25 C 4.525766 4.135538 7.347485 5.119589 4.766151 26 C 9.090107 9.062555 2.502867 10.451029 10.430056 27 C 8.091977 7.500408 2.474437 9.379319 8.864627 28 C 10.282388 10.051941 3.768524 11.633245 11.429354 29 C 9.407843 8.663112 3.750576 10.676632 10.014326 30 C 10.429530 9.877755 4.258802 11.740449 11.245532 31 C 11.772412 11.092395 5.685472 13.067280 12.447999 32 H 2.762491 3.830867 4.305379 3.980725 4.797095 33 H 4.117814 4.453454 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651271 4.234474 5.202710 35 H 4.557750 3.782408 4.045057 5.572971 4.940525 36 H 3.381213 2.936678 5.318397 4.156160 3.786678 37 H 4.560059 4.568750 4.300786 5.513563 5.517196 38 H 3.949287 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695450 7.065952 4.017541 5.210531 43 H 7.544094 8.250253 2.210294 8.889741 9.512437 44 H 5.393296 4.648489 8.085405 5.858484 5.160683 45 H 9.206256 9.448584 2.733140 10.574172 10.794231 46 H 7.338475 6.552891 2.660271 8.577181 7.901432 47 H 11.206777 11.074437 4.640910 12.568383 12.452183 48 H 9.750476 8.750913 4.615154 10.960837 10.063861 21 22 23 24 25 21 C 0.000000 22 C 6.794418 0.000000 23 C 4.761442 8.801052 0.000000 24 C 7.896506 2.531827 9.738160 0.000000 25 C 2.087154 7.657220 5.202266 8.122706 0.000000 26 C 8.912058 3.017856 11.033333 1.399103 9.211216 27 C 8.141751 3.764941 9.692266 1.398723 8.032229 28 C 9.995428 4.397586 12.129769 2.417553 10.092155 29 C 9.312760 4.943826 10.918458 2.418304 9.024363 30 C 10.181283 5.202190 12.082165 2.792497 10.010666 31 C 11.436571 6.605410 13.347087 4.219186 11.124010 32 H 4.767347 4.221306 4.829482 5.677520 5.908321 33 H 3.238307 3.781000 6.088313 4.662175 3.880042 34 H 2.642331 4.406376 5.187465 5.937627 4.126722 35 H 6.316113 4.846486 5.701580 4.826161 6.494175 36 H 5.972456 5.788611 4.296659 6.344202 6.424802 37 H 6.863818 4.692738 5.909573 5.329492 7.510080 38 H 3.744416 5.590447 5.040292 5.599654 3.221453 39 H 4.668040 7.182964 3.362981 7.318973 4.213243 40 H 4.590018 8.502953 2.156412 9.959693 5.817716 41 H 5.635124 9.354001 2.137026 9.740808 5.273946 42 H 1.077114 6.822412 4.895920 8.238587 3.143566 43 H 7.510384 1.076282 9.768413 2.937890 8.441066 44 H 3.128030 8.504429 5.727308 8.732712 1.077061 45 H 9.000452 2.719286 11.276693 2.156617 9.517831 46 H 7.565555 4.027279 8.792238 2.139469 7.354095 47 H 10.826331 5.055451 13.115518 3.397027 10.980778 48 H 9.686636 5.882196 11.069702 3.398080 9.185900 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798944 6.118283 8.060075 7.492685 8.367459 33 H 5.702908 5.016314 6.812741 6.247518 7.052024 34 H 6.926233 6.456381 8.163933 7.768384 8.540114 35 H 6.178327 4.575635 7.103821 5.757334 6.927432 36 H 7.654049 6.268884 8.694927 7.498403 8.630632 37 H 6.517159 5.458856 7.590528 6.699491 7.673556 38 H 6.893258 5.305095 7.759367 6.383472 7.540660 39 H 8.694853 6.926526 9.576438 7.997207 9.270029 40 H 11.122624 10.213094 12.353225 11.537702 12.547847 41 H 11.112818 9.388824 12.037330 10.458801 11.743692 42 H 9.189173 8.637832 10.351416 9.863921 10.662916 43 H 2.908255 4.307751 4.241244 5.305486 5.281393 44 H 9.824026 8.502796 10.603638 9.387268 10.406476 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370296 3.318742 0.000000 34 H 9.910111 2.561287 1.772633 0.000000 35 H 8.162881 3.051399 4.246081 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970881 2.478177 4.894820 4.821649 1.768291 38 H 8.713529 4.021779 2.544966 3.482257 3.454438 39 H 10.416538 4.278552 4.487977 4.651808 3.448763 40 H 13.901117 4.516160 6.118425 4.701614 6.455989 41 H 12.881672 5.766112 6.551621 6.204152 5.486879 42 H 11.964180 4.685927 3.630313 2.540547 6.708152 43 H 6.614303 5.154664 4.596280 5.166265 5.904618 44 H 11.432571 6.842591 4.767229 5.174700 7.102951 45 H 4.570281 6.834511 5.858918 6.894080 6.664672 46 H 4.584586 5.546182 4.578729 5.999446 3.685730 47 H 2.667728 8.937563 7.673787 8.976764 8.131340 48 H 2.667347 8.015278 6.767124 8.330937 5.952944 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061803 4.609108 2.381027 0.000000 40 H 4.977626 6.181691 5.966465 4.938707 0.000000 41 H 4.436651 6.201673 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556937 5.337548 4.233910 43 H 6.830300 5.665759 6.565534 8.234422 9.341186 44 H 7.102127 8.264603 3.738330 4.569024 6.585341 45 H 7.989597 6.769725 7.381933 9.192480 11.158723 46 H 5.410892 4.803071 4.450040 5.924892 9.460803 47 H 9.690195 8.521542 8.767030 10.624914 13.251736 48 H 7.718303 7.075654 6.509030 7.981466 11.877595 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468209 4.156292 9.291954 0.000000 45 H 11.550365 9.158297 2.244304 10.207749 0.000000 46 H 8.378526 8.120820 4.776523 7.797298 4.282076 47 H 13.082082 11.137495 4.688809 11.499844 2.448289 48 H 10.402328 10.322812 6.323704 9.440802 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900770 0.0620320 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4009811917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3611650433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1613 989. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 -0.000003207 -0.000002110 2 9 0.000000402 -0.000003334 -0.000000814 3 9 0.000000095 0.000000009 -0.000000529 4 8 -0.000000249 0.000001407 0.000000632 5 7 -0.000000498 -0.000001709 0.000002882 6 7 0.000000213 0.000000145 -0.000001501 7 7 -0.000000855 -0.000000205 0.000004092 8 7 -0.000000952 -0.000002025 0.000005136 9 7 -0.000000326 0.000004849 0.000000333 10 6 -0.000000008 -0.000000289 0.000000047 11 6 0.000000469 -0.000000616 -0.000001840 12 6 -0.000000195 -0.000001772 0.000001351 13 6 0.000000030 -0.000000224 -0.000000150 14 6 0.000000592 0.000001015 -0.000003084 15 6 0.000000328 -0.000001094 -0.000001650 16 6 0.000000265 -0.000001717 -0.000000593 17 6 -0.000000110 0.000001395 0.000000194 18 6 0.000000410 -0.000000653 -0.000001166 19 6 0.000000250 -0.000001700 -0.000000688 20 6 -0.000000099 0.000001501 0.000000023 21 6 -0.000000535 -0.000002993 0.000003613 22 6 0.000000493 -0.000002532 -0.000001622 23 6 0.000000110 -0.000000053 -0.000000388 24 6 0.000000175 0.000000491 -0.000000991 25 6 -0.000001106 -0.000000650 0.000005081 26 6 0.000000374 -0.000000192 -0.000001021 27 6 0.000000004 0.000002376 -0.000000680 28 6 0.000000114 0.000000932 -0.000000898 29 6 0.000000022 0.000003497 -0.000000138 30 6 -0.000000006 0.000002769 -0.000000295 31 6 -0.000000667 0.000003775 0.000000259 32 1 0.000000648 -0.000001808 -0.000002385 33 1 -0.000000262 -0.000001636 0.000001651 34 1 0.000000048 -0.000003155 0.000000774 35 1 0.000000416 0.000002199 -0.000002596 36 1 0.000000605 0.000001334 -0.000003186 37 1 0.000000911 0.000000719 -0.000004423 38 1 -0.000000494 0.000001418 0.000001888 39 1 -0.000000284 0.000002595 0.000000472 40 1 0.000000412 -0.000002913 -0.000001010 41 1 -0.000000241 0.000002758 0.000000237 42 1 -0.000000401 -0.000004197 0.000003105 43 1 0.000000591 -0.000003411 -0.000001707 44 1 -0.000001384 0.000000448 0.000006212 45 1 0.000000389 -0.000001651 -0.000001337 46 1 -0.000000115 0.000002891 -0.000000556 47 1 0.000000079 0.000000323 -0.000000736 48 1 -0.000000378 0.000004887 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 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 0.000000353 RMS 0.000000053 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.00D-11 DEPred=-2.10D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.49624576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45541 0.54459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 -0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 0.00000 0.00000 -0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 -0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 -0.00000 0.00000 -0.00000 2.53008 R10 2.44767 0.00000 -0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 -0.00000 0.00000 2.49650 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 -0.00000 2.62326 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 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.523230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564381 2.599754 2 9 0 -3.557552 -0.955291 1.729932 3 9 0 -6.923242 -0.957195 -1.512701 4 8 0 -0.782801 0.323087 -1.210247 5 7 0 -2.190546 1.985940 0.815588 6 7 0 1.565208 -1.041313 0.233674 7 7 0 -1.982718 2.729263 -0.292264 8 7 0 -3.806381 3.454613 0.811057 9 7 0 8.667086 0.760913 -1.745554 10 6 0 -1.503989 -0.181541 -0.113308 11 6 0 -0.863009 -1.542946 0.272753 12 6 0 -1.380967 0.814013 1.059721 13 6 0 -2.968601 -0.394070 -0.487072 14 6 0 -0.774516 -2.470685 -0.935634 15 6 0 0.493456 -1.360923 0.887030 16 6 0 -3.929609 -0.773151 0.442981 17 6 0 -3.407206 -0.213278 -1.795955 18 6 0 2.658374 -0.932557 1.061923 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733944 -0.399391 -2.159470 21 6 0 -3.286347 2.421601 1.449599 22 6 0 2.399052 -1.179727 2.382780 23 6 0 -5.637133 -0.774507 -1.182897 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976772 3.597027 -0.247089 26 6 0 5.120966 -0.528600 1.253763 27 6 0 4.037065 -0.265589 -0.881580 28 6 0 6.333041 -0.185217 0.687655 29 6 0 5.244440 0.078415 -1.459389 30 6 0 6.401135 0.120780 -0.675781 31 6 0 7.651160 0.474096 -1.265736 32 1 0 -1.516323 -1.984646 1.025808 33 1 0 -0.338647 1.115816 1.145254 34 1 0 -1.705258 0.377026 1.998947 35 1 0 -0.101530 -2.047661 -1.677047 36 1 0 -1.756196 -2.607075 -1.386119 37 1 0 -0.393827 -3.444350 -0.632693 38 1 0 -1.026848 1.259194 -1.300697 39 1 0 -2.679460 0.074638 -2.539645 40 1 0 -5.971754 -1.258820 0.891611 41 1 0 -5.066906 -0.258266 -3.176692 42 1 0 -3.653772 1.967951 2.354793 43 1 0 3.073766 -1.158462 3.221047 44 1 0 -3.098786 4.356361 -1.001135 45 1 0 5.086008 -0.768605 2.306820 46 1 0 3.137342 -0.299943 -1.477256 47 1 0 7.227830 -0.154639 1.292048 48 1 0 5.298326 0.314926 -2.512161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518645 4.240064 6.279779 0.000000 5 N 4.941224 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666643 3.075653 4.858866 7 N 5.852273 4.488353 6.283965 2.841158 1.350206 8 N 7.008614 4.511485 5.880368 4.799392 2.183562 9 N 9.328480 12.824435 15.686442 9.475158 11.222669 10 C 3.786654 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543390 2.883945 6.361709 2.398242 1.445140 13 C 4.970101 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282646 17 C 6.197018 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101265 2.349997 4.127290 4.583629 21 C 5.785907 3.399343 5.780873 4.212634 1.338861 22 C 1.710312 5.996475 10.105912 5.029163 5.791541 23 C 7.462320 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626101 11.066793 5.110361 6.666140 25 C 6.972030 4.996950 6.157706 4.057076 2.083995 26 C 4.692374 8.702039 12.365273 6.453773 7.744231 27 C 4.963141 8.060638 11.000225 4.866792 6.836146 28 C 6.063411 9.975128 13.459813 7.382115 8.796694 29 C 6.277317 9.418885 12.211791 6.037348 8.005822 30 C 6.748412 10.301497 13.394085 7.206631 8.917398 31 C 8.171193 11.689842 14.646597 8.435496 10.172353 32 H 2.788439 2.392066 6.060896 3.296002 4.032905 33 H 3.236835 3.872038 7.397229 2.524694 2.072516 34 H 3.184704 2.297483 6.429555 3.339576 2.055346 35 H 4.386816 4.974422 6.910274 2.510474 5.181424 36 H 4.820694 3.960183 5.425541 3.092617 5.111943 37 H 3.909463 4.667609 7.042274 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983150 41 H 8.298902 5.180632 2.589083 4.749572 5.408162 42 H 5.648177 2.990828 5.848370 4.863904 2.123795 43 H 2.442502 6.799933 11.062959 6.058421 6.586841 44 H 7.925256 5.990228 6.566739 4.655622 3.121582 45 H 4.421346 8.664801 12.603428 6.928526 7.922091 46 H 4.892421 7.452325 10.082093 3.978314 6.234484 47 H 6.760323 10.823921 14.448653 8.405945 9.670310 48 H 7.097915 9.901282 12.328177 6.218935 8.363576 6 7 8 9 10 6 N 0.000000 7 N 5.204002 0.000000 8 N 7.028563 2.251488 0.000000 9 N 7.589600 10.927249 13.014594 0.000000 10 C 3.206178 2.955332 4.401940 10.344236 0.000000 11 C 2.479798 4.452501 5.824845 10.010197 1.553488 12 C 3.578343 2.420361 3.594055 10.432438 1.543457 13 C 4.636143 3.281025 4.147213 11.760399 1.526419 14 C 2.980720 5.377093 6.881300 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505338 4.074049 4.245545 12.877103 2.557947 17 C 5.434146 3.598444 4.517663 12.113634 2.540579 18 C 1.375804 6.064857 7.816858 6.845026 4.389814 19 C 6.826865 4.960197 4.705573 14.159940 3.846170 20 C 6.768938 4.565542 4.953560 13.457534 3.829731 21 C 6.083406 2.197314 1.321092 12.484047 3.520771 22 C 2.309352 6.452594 7.902836 7.752256 4.739258 23 C 7.345174 5.140465 5.021251 14.397388 4.310279 24 C 2.448507 6.838675 8.751087 5.378752 5.505903 25 C 6.509602 1.320303 1.352112 12.077598 4.057655 26 C 3.734551 7.966567 9.785678 4.820137 6.773431 27 C 2.820569 6.749386 8.844465 4.820504 5.594693 28 C 4.865309 8.866018 10.773647 3.501918 7.877855 29 C 4.202024 7.785948 9.923256 3.501742 6.886277 30 C 5.056062 8.788644 10.840596 2.586256 7.930875 31 C 6.448528 9.942084 12.019643 1.159566 9.250661 32 H 3.318612 4.916886 5.905592 10.905061 2.132820 33 H 3.018087 2.715260 4.196050 9.464986 2.150613 34 H 3.977917 3.295398 3.911182 11.034228 2.194112 35 H 2.727931 5.317471 7.084604 9.207682 2.809729 36 H 4.013361 5.452003 6.765716 10.959806 2.750794 37 H 3.219161 6.383884 7.831069 10.051012 3.485419 38 H 3.790169 2.022802 4.123733 9.716920 1.926986 39 H 5.191710 3.547282 4.890950 11.394984 2.708223 40 H 7.568751 5.763573 5.187656 15.010982 4.704393 41 H 7.498580 5.172763 5.592543 13.845917 4.699424 42 H 6.386906 3.221634 2.148621 13.041217 3.915789 43 H 3.348711 7.281881 8.626989 7.722458 5.747012 44 H 7.239646 2.096558 2.144267 12.325467 4.891234 45 H 4.094916 8.304047 9.957282 5.620078 7.044837 46 H 2.438958 6.065914 8.218781 5.636973 4.839043 47 H 5.828519 9.780651 11.619461 3.483779 8.844231 48 H 4.828578 7.985648 10.188087 3.483552 7.229971 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876393 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803956 2.431744 4.633044 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473705 6.137182 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993953 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148108 6.641942 8.275851 6.581935 4.716047 27 C 5.193731 5.855703 7.017941 5.293078 4.109124 28 C 7.334760 7.787350 9.377854 7.640406 5.960100 29 C 6.552104 7.126222 8.283881 6.557444 5.490831 30 C 7.512356 8.003353 9.385768 7.633688 6.287964 31 C 8.884058 9.332879 10.683603 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756186 3.736641 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944659 2.859096 3.758298 6.230450 5.516814 43 H 4.933403 5.329788 7.130543 5.814568 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011185 45 H 6.334653 6.773604 8.533630 6.910595 4.843364 46 H 4.539868 5.300214 6.186426 4.506452 3.702116 47 H 8.272124 8.666237 10.353251 8.623467 6.853536 48 H 7.012096 7.590810 8.540828 6.864727 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410793 4.182202 6.836694 4.138300 4.804052 22 C 6.631748 7.218621 1.368577 7.985710 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715272 1.466499 9.231354 9.083565 25 C 4.525765 4.135539 7.347484 5.119588 4.766153 26 C 9.090109 9.062557 2.502867 10.451031 10.430058 27 C 8.091970 7.500399 2.474437 9.379313 8.864620 28 C 10.282389 10.051942 3.768524 11.633246 11.429354 29 C 9.407835 8.663103 3.750576 10.676625 10.014318 30 C 10.429527 9.877750 4.258802 11.740446 11.245528 31 C 11.772407 11.092389 5.685471 13.067276 12.447993 32 H 2.762492 3.830866 4.305379 3.980725 4.797094 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948165 4.200758 4.651270 4.234474 5.202710 35 H 4.557751 3.782407 4.045057 5.572971 4.940525 36 H 3.381214 2.936677 5.318397 4.156161 3.786677 37 H 4.560059 4.568749 4.300786 5.513564 5.517195 38 H 3.949286 2.842456 4.895571 4.994729 4.151018 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391507 1.079593 42 H 3.353319 4.695452 7.065951 4.017541 5.210533 43 H 7.544096 8.250254 2.210294 8.889742 9.512439 44 H 5.393295 4.648491 8.085404 5.858483 5.160684 45 H 9.206263 9.448590 2.733140 10.574178 10.794235 46 H 7.338463 6.552877 2.660271 8.577171 7.901421 47 H 11.206781 11.074439 4.640910 12.568386 12.452185 48 H 9.750465 8.750900 4.615153 10.960827 10.063850 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761443 8.801053 0.000000 24 C 7.896501 2.531827 9.738159 0.000000 25 C 2.087154 7.657224 5.202266 8.122702 0.000000 26 C 8.912067 3.017857 11.033335 1.399102 9.211228 27 C 8.141728 3.764940 9.692259 1.398724 8.032203 28 C 9.995433 4.397587 12.129769 2.417553 10.092162 29 C 9.312736 4.943826 10.918451 2.418304 9.024336 30 C 10.181273 5.202190 12.082161 2.792497 10.010655 31 C 11.436559 6.605410 13.347083 4.219185 11.123996 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781004 6.088313 4.662171 3.880042 34 H 2.642331 4.406379 5.187466 5.937624 4.126722 35 H 6.316113 4.846484 5.701580 4.826161 6.494175 36 H 5.972457 5.788610 4.296659 6.344203 6.424802 37 H 6.863818 4.692736 5.909573 5.329493 7.510080 38 H 3.744416 5.590450 5.040292 5.599651 3.221453 39 H 4.668042 7.182965 3.362981 7.318970 4.213245 40 H 4.590017 8.502954 2.156413 9.959692 5.817715 41 H 5.635126 9.354002 2.137026 9.740806 5.273948 42 H 1.077114 6.822415 4.895922 8.238582 3.143566 43 H 7.510387 1.076282 9.768414 2.937890 8.441070 44 H 3.128030 8.504432 5.727308 8.732707 1.077061 45 H 9.000476 2.719287 11.276698 2.156617 9.517858 46 H 7.565518 4.027278 8.792228 2.139469 7.354052 47 H 10.826345 5.055452 13.115520 3.397027 10.980794 48 H 9.686601 5.882196 11.069692 3.398080 9.185858 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118283 8.060075 7.492686 8.367458 33 H 5.702916 5.016292 6.812746 6.247498 7.052016 34 H 6.926240 6.456366 8.163937 7.768370 8.540108 35 H 6.178322 4.575643 7.103817 5.757341 6.927433 36 H 7.654044 6.268890 8.694923 7.498409 8.630633 37 H 6.517151 5.458870 7.590522 6.699505 7.673560 38 H 6.893265 5.305076 7.759371 6.383454 7.540653 39 H 8.694854 6.926517 9.576438 7.997198 9.270023 40 H 11.122626 10.213088 12.353226 11.537695 12.547844 41 H 11.112819 9.388816 12.037330 10.458793 11.743688 42 H 9.189182 8.637811 10.351421 9.863900 10.662907 43 H 2.908257 4.307750 4.241245 5.305485 5.281393 44 H 9.824038 8.502769 10.603645 9.387238 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910103 2.561287 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821649 1.768291 38 H 8.713520 4.021779 2.544966 3.482257 3.454438 39 H 10.416532 4.278550 4.487977 4.651809 3.448761 40 H 13.901113 4.516160 6.118425 4.701613 6.455990 41 H 12.881666 5.766111 6.551622 6.204153 5.486878 42 H 11.964169 4.685927 3.630313 2.540546 6.708152 43 H 6.614303 5.154665 4.596284 5.166268 5.904617 44 H 11.432556 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834509 5.858939 6.894096 6.664663 46 H 4.584586 5.546183 4.578694 5.999421 3.685746 47 H 2.667728 8.937562 7.673799 8.976772 8.131333 48 H 2.667347 8.015279 6.767095 8.330915 5.952955 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609107 2.381027 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436649 6.201672 4.705753 2.493301 4.286134 42 H 6.206938 6.988943 4.556937 5.337550 4.233910 43 H 6.830299 5.665757 6.565537 8.234423 9.341187 44 H 7.102127 8.264603 3.738330 4.569027 6.585339 45 H 7.989588 6.769708 7.381948 9.192485 11.158729 46 H 5.410904 4.803097 4.450007 5.924878 9.460793 47 H 9.690188 8.521531 8.767039 10.624916 13.251739 48 H 7.718312 7.075674 6.509003 7.981452 11.877586 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392880 7.468911 0.000000 44 H 5.468212 4.156292 9.291959 0.000000 45 H 11.550368 9.158319 2.244308 10.207776 0.000000 46 H 8.378515 8.120787 4.776521 7.797253 4.282076 47 H 13.082084 11.137508 4.688811 11.499861 2.448289 48 H 10.402317 10.322781 6.323703 9.440757 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900767 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011652149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613490660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000003265 -0.000001956 2 9 0.000000405 -0.000003340 -0.000000819 3 9 0.000000138 0.000000014 -0.000000516 4 8 -0.000000224 0.000001370 0.000000640 5 7 -0.000000508 -0.000001771 0.000003029 6 7 0.000000330 0.000000130 -0.000001299 7 7 -0.000000776 -0.000000099 0.000003892 8 7 -0.000000840 -0.000002186 0.000005100 9 7 -0.000000389 0.000004824 0.000000362 10 6 0.000000039 -0.000000294 -0.000000002 11 6 0.000000417 -0.000000616 -0.000001827 12 6 -0.000000148 -0.000001851 0.000001325 13 6 0.000000057 -0.000000205 -0.000000117 14 6 0.000000603 0.000001010 -0.000003092 15 6 0.000000529 -0.000001025 -0.000001812 16 6 0.000000199 -0.000001746 -0.000000522 17 6 -0.000000146 0.000001409 0.000000117 18 6 0.000000274 -0.000000636 -0.000001473 19 6 0.000000264 -0.000001699 -0.000000707 20 6 -0.000000114 0.000001502 0.000000036 21 6 -0.000000722 -0.000002819 0.000003610 22 6 0.000000568 -0.000002486 -0.000001682 23 6 0.000000073 -0.000000060 -0.000000397 24 6 0.000000150 0.000000490 -0.000000988 25 6 -0.000001201 -0.000000599 0.000005202 26 6 0.000000203 -0.000000195 -0.000001035 27 6 -0.000000037 0.000002321 -0.000000552 28 6 0.000000100 0.000000906 -0.000000648 29 6 -0.000000230 0.000003435 -0.000000235 30 6 -0.000000093 0.000002749 -0.000000310 31 6 -0.000000279 0.000003888 0.000000086 32 1 0.000000635 -0.000001809 -0.000002375 33 1 -0.000000240 -0.000001624 0.000001648 34 1 0.000000031 -0.000003164 0.000000797 35 1 0.000000418 0.000002202 -0.000002588 36 1 0.000000597 0.000001334 -0.000003187 37 1 0.000000908 0.000000724 -0.000004422 38 1 -0.000000511 0.000001440 0.000001901 39 1 -0.000000271 0.000002608 0.000000475 40 1 0.000000418 -0.000002918 -0.000001015 41 1 -0.000000237 0.000002766 0.000000242 42 1 -0.000000376 -0.000004206 0.000003081 43 1 0.000000601 -0.000003408 -0.000001664 44 1 -0.000001361 0.000000418 0.000006224 45 1 0.000000404 -0.000001600 -0.000001337 46 1 -0.000000056 0.000002855 -0.000000543 47 1 0.000000133 0.000000372 -0.000000715 48 1 -0.000000339 0.000004856 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 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 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.18D-12 DEPred=-1.52D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.02958506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 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-0.00000 -3.13959 D102 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.814069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599748 2 9 0 -3.557551 -0.955305 1.729928 3 9 0 -6.923243 -0.957193 -1.512704 4 8 0 -0.782803 0.323098 -1.210244 5 7 0 -2.190551 1.985938 0.815601 6 7 0 1.565210 -1.041312 0.233668 7 7 0 -1.982723 2.729268 -0.292246 8 7 0 -3.806392 3.454605 0.811074 9 7 0 8.667097 0.760891 -1.745554 10 6 0 -1.503991 -0.181537 -0.113308 11 6 0 -0.863007 -1.542943 0.272746 12 6 0 -1.380971 0.814011 1.059727 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470675 -0.935646 15 6 0 0.493457 -1.360921 0.887023 16 6 0 -3.929609 -0.773157 0.442978 17 6 0 -3.407209 -0.213265 -1.795954 18 6 0 2.658375 -0.932554 1.061918 19 6 0 -5.260544 -0.969101 0.133824 20 6 0 -4.733946 -0.399378 -2.159470 21 6 0 -3.286356 2.421591 1.449611 22 6 0 2.399051 -1.179721 2.382775 23 6 0 -5.637134 -0.774504 -1.182899 24 6 0 3.955788 -0.572924 0.480535 25 6 0 -2.976781 3.597028 -0.247069 26 6 0 5.120959 -0.528554 1.253772 27 6 0 4.037079 -0.265639 -0.881594 28 6 0 6.333036 -0.185177 0.687664 29 6 0 5.244457 0.078359 -1.459402 30 6 0 6.401143 0.120769 -0.675782 31 6 0 7.651170 0.474079 -1.265736 32 1 0 -1.516320 -1.984648 1.025798 33 1 0 -0.338651 1.115815 1.145262 34 1 0 -1.705261 0.377018 1.998950 35 1 0 -0.101527 -2.047646 -1.677057 36 1 0 -1.756193 -2.607064 -1.386132 37 1 0 -0.393823 -3.444342 -0.632712 38 1 0 -1.026851 1.259206 -1.300688 39 1 0 -2.679464 0.074658 -2.539642 40 1 0 -5.971753 -1.258834 0.891605 41 1 0 -5.066909 -0.258246 -3.176690 42 1 0 -3.653782 1.967935 2.354801 43 1 0 3.073764 -1.158457 3.221043 44 1 0 -3.098795 4.356366 -1.001111 45 1 0 5.085992 -0.768516 2.306838 46 1 0 3.137365 -0.300027 -1.477280 47 1 0 7.227818 -0.154563 1.292067 48 1 0 5.298352 0.314830 -2.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941214 3.369806 6.039983 2.975035 0.000000 6 N 2.557699 5.337497 8.666645 3.075657 4.858872 7 N 5.852263 4.488357 6.283967 2.841158 1.350206 8 N 7.008605 4.511488 5.880362 4.799390 2.183562 9 N 9.328481 12.824443 15.686451 9.475170 11.222690 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119177 6.344871 2.384911 3.809208 12 C 3.543381 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807248 4.993338 15 C 1.743265 4.157605 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282648 17 C 6.197016 3.606254 3.605018 2.741942 3.624496 18 C 2.533469 6.251759 9.921527 4.310579 5.664835 19 C 6.520936 2.334078 2.340035 4.850408 4.315314 20 C 7.351551 4.101265 2.349997 4.127291 4.583627 21 C 5.785898 3.399346 5.780868 4.212633 1.338862 22 C 1.710311 5.996472 10.105911 5.029160 5.791535 23 C 7.462317 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626104 11.066796 5.110365 6.666148 25 C 6.972021 4.996954 6.157704 4.057075 2.083995 26 C 4.692372 8.702033 12.365271 6.453766 7.744214 27 C 4.963142 8.060651 11.000237 4.866815 6.836187 28 C 6.063410 9.975125 13.459813 7.382112 8.796684 29 C 6.277318 9.418898 12.211803 6.037371 8.005863 30 C 6.748412 10.301503 13.394092 7.206640 8.917414 31 C 8.171193 11.689849 14.646605 8.435507 10.172372 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236825 3.872039 7.397228 2.524694 2.072516 34 H 3.184695 2.297484 6.429554 3.339575 2.055346 35 H 4.386818 4.974420 6.910275 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092616 5.111943 37 H 3.909470 4.667605 7.042274 3.831247 5.900320 38 H 5.131437 4.526934 6.302762 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938967 2.573574 2.603272 5.817686 4.983152 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648170 2.990829 5.848362 4.863903 2.123796 43 H 2.442501 6.799929 11.062957 6.058418 6.586835 44 H 7.925246 5.990232 6.566737 4.655621 3.121582 45 H 4.421344 8.664788 12.603421 6.928509 7.922050 46 H 4.892424 7.452346 10.082110 3.978355 6.234551 47 H 6.760322 10.823913 14.448649 8.405937 9.670286 48 H 7.097916 9.901301 12.328195 6.218968 8.363637 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028569 2.251488 0.000000 9 N 7.589602 10.927272 13.014622 0.000000 10 C 3.206182 2.955333 4.401939 10.344246 0.000000 11 C 2.479799 4.452502 5.824843 10.010199 1.553488 12 C 3.578349 2.420361 3.594055 10.432454 1.543457 13 C 4.636146 3.281027 4.147210 11.760408 1.526419 14 C 2.980718 5.377094 6.881297 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074052 4.245544 12.877111 2.557947 17 C 5.434150 3.598444 4.517655 12.113645 2.540580 18 C 1.375804 6.064857 7.816860 6.845027 4.389815 19 C 6.826867 4.960200 4.705571 14.159948 3.846170 20 C 6.768941 4.565542 4.953551 13.457545 3.829731 21 C 6.083413 2.197314 1.321092 12.484072 3.520769 22 C 2.309352 6.452587 7.902831 7.752256 4.739255 23 C 7.345176 5.140467 5.021246 14.397397 4.310279 24 C 2.448508 6.838682 8.751096 5.378752 5.505907 25 C 6.509608 1.320303 1.352112 12.077625 4.057654 26 C 3.734552 7.966547 9.785660 4.820137 6.773425 27 C 2.820570 6.749431 8.844511 4.820504 5.594711 28 C 4.865310 8.866006 10.773637 3.501919 7.877853 29 C 4.202024 7.785994 9.923304 3.501742 6.886296 30 C 5.056063 8.788661 10.840617 2.586256 7.930883 31 C 6.448529 9.942105 12.019668 1.159567 9.250670 32 H 3.318612 4.916887 5.905592 10.905061 2.132821 33 H 3.018095 2.715259 4.196051 9.465004 2.150613 34 H 3.977923 3.295398 3.911182 11.034242 2.194112 35 H 2.727928 5.317472 7.084602 9.207679 2.809729 36 H 4.013359 5.452003 6.765712 10.959803 2.750794 37 H 3.219158 6.383884 7.831067 10.051004 3.485419 38 H 3.790173 2.022802 4.123732 9.716937 1.926986 39 H 5.191714 3.547279 4.890941 11.394996 2.708223 40 H 7.568752 5.763577 5.187656 15.010990 4.704393 41 H 7.498583 5.172762 5.592533 13.845928 4.699424 42 H 6.386913 3.221634 2.148621 13.041240 3.915788 43 H 3.348711 7.281873 8.626983 7.722458 5.747009 44 H 7.239652 2.096558 2.144267 12.325496 4.891233 45 H 4.094918 8.304003 9.957236 5.620078 7.044822 46 H 2.438958 6.065990 8.218855 5.636973 4.839074 47 H 5.828521 9.780623 11.619433 3.483780 8.844223 48 H 4.828578 7.985717 10.188159 3.483552 7.229997 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054103 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065133 1.390050 3.838854 4.483990 17 C 3.538436 3.649089 1.392206 3.573110 4.871415 18 C 3.659987 4.400774 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803955 2.431744 4.633046 6.126290 21 C 4.793241 2.523255 3.432148 5.994419 5.376885 22 C 3.901946 4.473700 6.137180 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544371 6.993957 5.289875 3.574060 25 C 5.581895 3.464031 3.998313 6.491620 6.157108 26 C 6.148109 6.641930 8.275846 6.581944 4.716048 27 C 5.193732 5.855735 7.017957 5.293064 4.109124 28 C 7.334762 7.787343 9.377853 7.640413 5.960101 29 C 6.552105 7.126254 8.283898 6.557431 5.490832 30 C 7.512358 8.003366 9.385776 7.633685 6.287965 31 C 8.884060 9.332894 10.683612 8.931555 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517173 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756186 3.736640 39 H 3.718289 3.897202 2.125170 3.560949 4.885729 40 H 5.153929 5.039864 3.415770 5.640806 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944658 2.859096 3.758293 6.230448 5.516815 43 H 4.933402 5.329783 7.130540 5.814570 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011184 45 H 6.334655 6.773573 8.533618 6.910613 4.843366 46 H 4.539868 5.300268 6.186452 4.506425 3.702117 47 H 8.272126 8.666219 10.353245 8.623479 6.853537 48 H 7.012097 7.590855 8.540851 6.864707 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410791 4.182196 6.836697 4.138297 4.804045 22 C 6.631746 7.218620 1.368577 7.985708 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715276 1.466499 9.231356 9.083568 25 C 4.525766 4.135534 7.347486 5.119589 4.766148 26 C 9.090105 9.062554 2.502867 10.451027 10.430055 27 C 8.091983 7.500415 2.474437 9.379325 8.864634 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407849 8.663120 3.750576 10.676638 10.014333 30 C 10.429533 9.877759 4.258802 11.740452 11.245536 31 C 11.772415 11.092399 5.685472 13.067284 12.448003 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117815 4.453454 3.631106 5.440121 5.704005 34 H 2.948165 4.200757 4.651272 4.234474 5.202709 35 H 4.557750 3.782410 4.045056 5.572971 4.940527 36 H 3.381212 2.936678 5.318397 4.156160 3.786679 37 H 4.560057 4.568751 4.300786 5.513562 5.517197 38 H 3.949288 2.842457 4.895571 4.994731 4.151019 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353316 4.695445 7.065954 4.017537 5.210525 43 H 7.544093 8.250252 2.210294 8.889740 9.512437 44 H 5.393297 4.648486 8.085405 5.858484 5.160680 45 H 9.206251 9.448580 2.733140 10.574168 10.794227 46 H 7.338485 6.552902 2.660272 8.577190 7.901442 47 H 11.206774 11.074435 4.640910 12.568380 12.452182 48 H 9.750486 8.750924 4.615154 10.960845 10.063871 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761438 8.801051 0.000000 24 C 7.896510 2.531827 9.738162 0.000000 25 C 2.087154 7.657217 5.202264 8.122710 0.000000 26 C 8.912051 3.017855 11.033332 1.399103 9.211207 27 C 8.141770 3.764941 9.692272 1.398723 8.032250 28 C 9.995424 4.397585 12.129769 2.417553 10.092150 29 C 9.312780 4.943827 10.918464 2.418304 9.024386 30 C 10.181292 5.202190 12.082168 2.792497 10.010675 31 C 11.436581 6.605409 13.347091 4.219186 11.124021 32 H 4.767346 4.221306 4.829482 5.677520 5.908320 33 H 3.238308 3.780997 6.088313 4.662179 3.880042 34 H 2.642331 4.406375 5.187465 5.937630 4.126722 35 H 6.316112 4.846486 5.701581 4.826160 6.494174 36 H 5.972454 5.788612 4.296659 6.344202 6.424800 37 H 6.863817 4.692741 5.909572 5.329491 7.510078 38 H 3.744415 5.590444 5.040293 5.599656 3.221451 39 H 4.668035 7.182964 3.362981 7.318975 4.213238 40 H 4.590017 8.502952 2.156412 9.959694 5.817717 41 H 5.635118 9.354001 2.137026 9.740810 5.273941 42 H 1.077115 6.822412 4.895915 8.238591 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441062 44 H 3.128030 8.504425 5.727307 8.732715 1.077061 45 H 9.000435 2.719284 11.276689 2.156618 9.517811 46 H 7.565585 4.027280 8.792247 2.139469 7.354130 47 H 10.826321 5.055450 13.115516 3.397027 10.980765 48 H 9.686664 5.882197 11.069711 3.398080 9.185934 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702900 5.016331 6.812738 6.247535 7.052031 34 H 6.926228 6.456394 8.163931 7.768397 8.540120 35 H 6.178330 4.575629 7.103824 5.757328 6.927430 36 H 7.654052 6.268878 8.694930 7.498398 8.630631 37 H 6.517167 5.458845 7.590533 6.699481 7.673554 38 H 6.893252 5.305109 7.759364 6.383486 7.540666 39 H 8.694852 6.926534 9.576439 7.997216 9.270033 40 H 11.122622 10.213099 12.353225 11.537707 12.547850 41 H 11.112818 9.388830 12.037331 10.458808 11.743697 42 H 9.189168 8.637850 10.351414 9.863940 10.662925 43 H 2.908254 4.307752 4.241242 5.305487 5.281393 44 H 9.824016 8.502818 10.603632 9.387291 10.406485 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370304 3.318742 0.000000 34 H 9.910116 2.561287 1.772633 0.000000 35 H 8.162879 3.051399 4.246081 4.686576 0.000000 36 H 9.899819 2.502469 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482256 3.454439 39 H 10.416543 4.278553 4.487976 4.651808 3.448766 40 H 13.901120 4.516159 6.118425 4.701614 6.455989 41 H 12.881676 5.766113 6.551621 6.204151 5.486882 42 H 11.964190 4.685926 3.630314 2.540547 6.708151 43 H 6.614303 5.154664 4.596277 5.166264 5.904619 44 H 11.432582 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834513 5.858901 6.894067 6.664679 46 H 4.584586 5.546181 4.578758 5.999466 3.685716 47 H 2.667728 8.937564 7.673778 8.976757 8.131344 48 H 2.667347 8.015277 6.767148 8.330954 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061804 4.609110 2.381027 0.000000 40 H 4.977625 6.181689 5.966467 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206934 6.988941 4.556936 5.337543 4.233907 43 H 6.830301 5.665762 6.565530 8.234422 9.341185 44 H 7.102125 8.264601 3.738328 4.569020 6.585342 45 H 7.989605 6.769739 7.381920 9.192476 11.158719 46 H 5.410881 4.803051 4.450066 5.924905 9.460811 47 H 9.690199 8.521551 8.767022 10.624912 13.251733 48 H 7.718294 7.075638 6.509052 7.981478 11.877603 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392879 7.468907 0.000000 44 H 5.468205 4.156292 9.291950 0.000000 45 H 11.550362 9.158281 2.244301 10.207726 0.000000 46 H 8.378535 8.120848 4.776524 7.797334 4.282076 47 H 13.082081 11.137487 4.688807 11.499829 2.448288 48 H 10.402338 10.322839 6.323705 9.440838 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900773 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008836204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610674696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2784 2601. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2328 2221. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000762 -0.000003122 -0.000002156 2 9 0.000000396 -0.000003340 -0.000000816 3 9 0.000000049 0.000000006 -0.000000551 4 8 -0.000000270 0.000001439 0.000000623 5 7 -0.000000571 -0.000001639 0.000002821 6 7 0.000000172 0.000000185 -0.000001583 7 7 -0.000001020 -0.000000384 0.000004142 8 7 -0.000001125 -0.000002051 0.000005073 9 7 -0.000000511 0.000004794 0.000000426 10 6 -0.000000050 -0.000000284 0.000000109 11 6 0.000000494 -0.000000628 -0.000001873 12 6 -0.000000178 -0.000001725 0.000001392 13 6 0.000000008 -0.000000238 -0.000000159 14 6 0.000000585 0.000001024 -0.000003069 15 6 0.000000258 -0.000001170 -0.000001602 16 6 0.000000356 -0.000001676 -0.000000648 17 6 -0.000000082 0.000001388 0.000000254 18 6 0.000000496 -0.000000643 -0.000001032 19 6 0.000000208 -0.000001708 -0.000000698 20 6 -0.000000071 0.000001509 0.000000001 21 6 -0.000000309 -0.000003115 0.000003688 22 6 0.000000465 -0.000002589 -0.000001607 23 6 0.000000147 -0.000000058 -0.000000343 24 6 0.000000201 0.000000507 -0.000000990 25 6 -0.000000874 -0.000000491 0.000005077 26 6 0.000000311 -0.000000209 -0.000001020 27 6 -0.000000055 0.000002351 -0.000000604 28 6 0.000000034 0.000000865 -0.000000631 29 6 -0.000000197 0.000003486 -0.000000295 30 6 -0.000000218 0.000002707 -0.000000163 31 6 0.000000017 0.000003970 -0.000000078 32 1 0.000000654 -0.000001805 -0.000002376 33 1 -0.000000276 -0.000001647 0.000001652 34 1 0.000000060 -0.000003153 0.000000757 35 1 0.000000409 0.000002197 -0.000002600 36 1 0.000000611 0.000001330 -0.000003187 37 1 0.000000916 0.000000713 -0.000004430 38 1 -0.000000485 0.000001409 0.000001876 39 1 -0.000000289 0.000002594 0.000000468 40 1 0.000000418 -0.000002915 -0.000001001 41 1 -0.000000246 0.000002758 0.000000237 42 1 -0.000000428 -0.000004198 0.000003089 43 1 0.000000568 -0.000003421 -0.000001749 44 1 -0.000001413 0.000000486 0.000006184 45 1 0.000000395 -0.000001644 -0.000001368 46 1 -0.000000120 0.000002896 -0.000000573 47 1 0.000000141 0.000000329 -0.000000737 48 1 -0.000000344 0.000004907 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 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 0.000000256 RMS 0.000000060 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -4.09D-12 DEPred=-6.81D-12 R= 6.01D-01 Trust test= 6.01D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.76912895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 -0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88959 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 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-0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.400897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564388 2.599765 2 9 0 -3.557555 -0.955269 1.729938 3 9 0 -6.923241 -0.957199 -1.512700 4 8 0 -0.782797 0.323069 -1.210252 5 7 0 -2.190538 1.985943 0.815569 6 7 0 1.565205 -1.041313 0.233684 7 7 0 -1.982711 2.729254 -0.292291 8 7 0 -3.806362 3.454628 0.811033 9 7 0 8.667068 0.760949 -1.745557 10 6 0 -1.503987 -0.181548 -0.113308 11 6 0 -0.863011 -1.542951 0.272765 12 6 0 -1.380963 0.814017 1.059712 13 6 0 -2.968599 -0.394076 -0.487072 14 6 0 -0.774520 -2.470700 -0.935613 15 6 0 0.493454 -1.360926 0.887041 16 6 0 -3.929610 -0.773142 0.442985 17 6 0 -3.407202 -0.213297 -1.795958 18 6 0 2.658373 -0.932562 1.061931 19 6 0 -5.260545 -0.969085 0.133832 20 6 0 -4.733939 -0.399411 -2.159472 21 6 0 -3.286332 2.421618 1.449582 22 6 0 2.399054 -1.179737 2.382787 23 6 0 -5.637131 -0.774512 -1.182896 24 6 0 3.955781 -0.572924 0.480544 25 6 0 -2.976758 3.597026 -0.247119 26 6 0 5.120977 -0.528670 1.253750 27 6 0 4.037041 -0.265512 -0.881558 28 6 0 6.333048 -0.185278 0.687639 29 6 0 5.244413 0.078503 -1.459369 30 6 0 6.401124 0.120799 -0.675779 31 6 0 7.651145 0.474124 -1.265737 32 1 0 -1.516327 -1.984641 1.025824 33 1 0 -0.338642 1.115817 1.145242 34 1 0 -1.705255 0.377038 1.998942 35 1 0 -0.101534 -2.047684 -1.677031 36 1 0 -1.756200 -2.607094 -1.386096 37 1 0 -0.393832 -3.444364 -0.632664 38 1 0 -1.026844 1.259176 -1.300711 39 1 0 -2.679454 0.074607 -2.539650 40 1 0 -5.971756 -1.258799 0.891618 41 1 0 -5.066900 -0.258297 -3.176696 42 1 0 -3.653757 1.967979 2.354781 43 1 0 3.073769 -1.158472 3.221054 44 1 0 -3.098770 4.356354 -1.001171 45 1 0 5.086033 -0.768741 2.306792 46 1 0 3.137307 -0.299813 -1.477220 47 1 0 7.227850 -0.154755 1.292017 48 1 0 5.298285 0.315074 -2.512129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433351 0.000000 3 F 8.724087 4.673601 0.000000 4 O 4.518652 4.240064 6.279778 0.000000 5 N 4.941237 3.369797 6.039983 2.975035 0.000000 6 N 2.557698 5.337494 8.666639 3.075647 4.858855 7 N 5.852287 4.488346 6.283962 2.841156 1.350206 8 N 7.008627 4.511484 5.880382 4.799396 2.183562 9 N 9.328481 12.824424 15.686427 9.475138 11.222637 10 C 3.786661 2.865892 5.650508 1.406427 2.456050 11 C 2.829610 3.119181 6.344870 2.384912 3.809207 12 C 3.543402 2.883943 6.361710 2.398242 1.445140 13 C 4.970106 2.361554 4.124101 2.411434 2.822542 14 C 3.954053 4.140890 6.358497 2.807249 4.993337 15 C 1.743265 4.157608 7.805710 2.977129 4.290741 16 C 5.210187 1.351978 3.580559 3.719852 3.282643 17 C 6.197022 3.606254 3.605018 2.741941 3.624500 18 C 2.533468 6.251760 9.921525 4.310578 5.664831 19 C 6.520945 2.334078 2.340035 4.850407 4.315310 20 C 7.351557 4.101264 2.349997 4.127289 4.583631 21 C 5.785919 3.399342 5.780884 4.212637 1.338861 22 C 1.710312 5.996481 10.105915 5.029168 5.791551 23 C 7.462324 3.583561 1.340233 4.976946 4.846956 24 C 3.971400 7.626099 11.066788 5.110354 6.666129 25 C 6.972044 4.996946 6.157710 4.057078 2.083995 26 C 4.692375 8.702049 12.365276 6.453783 7.744258 27 C 4.963139 8.060618 11.000207 4.866756 6.836083 28 C 6.063413 9.975134 13.459813 7.382118 8.796709 29 C 6.277316 9.418864 12.211770 6.037313 8.005759 30 C 6.748411 10.301489 13.394073 7.206615 8.917373 31 C 8.171193 11.689833 14.646584 8.435478 10.172323 32 H 2.788438 2.392070 6.060896 3.296002 4.032904 33 H 3.236849 3.872037 7.397229 2.524693 2.072516 34 H 3.184716 2.297481 6.429556 3.339576 2.055346 35 H 4.386813 4.974423 6.910272 2.510473 5.181423 36 H 4.820690 3.960186 5.425541 3.092619 5.111944 37 H 3.909452 4.667615 7.042275 3.831247 5.900320 38 H 5.131455 4.526930 6.302758 0.971616 2.522106 39 H 6.390517 4.478960 4.486533 2.329450 3.892267 40 H 6.938976 2.573574 2.603273 5.817685 4.983146 41 H 8.298904 5.180632 2.589083 4.749571 5.408165 42 H 5.648188 2.990829 5.848384 4.863907 2.123795 43 H 2.442503 6.799939 11.062963 6.058427 6.586853 44 H 7.925270 5.990224 6.566741 4.655624 3.121583 45 H 4.421349 8.664823 12.603440 6.928551 7.922154 46 H 4.892417 7.452292 10.082065 3.978250 6.234380 47 H 6.760326 10.823934 14.448658 8.405958 9.670347 48 H 7.097912 9.901252 12.328148 6.218883 8.363483 6 7 8 9 10 6 N 0.000000 7 N 5.203992 0.000000 8 N 7.028553 2.251488 0.000000 9 N 7.589599 10.927213 13.014550 0.000000 10 C 3.206172 2.955330 4.401944 10.344221 0.000000 11 C 2.479798 4.452500 5.824848 10.010194 1.553487 12 C 3.578334 2.420361 3.594056 10.432414 1.543457 13 C 4.636139 3.281022 4.147222 11.760383 1.526419 14 C 2.980724 5.377091 6.881305 10.012150 2.539395 15 C 1.295252 4.924611 6.456297 8.845388 2.526144 16 C 5.505335 4.074043 4.245550 12.877090 2.557946 17 C 5.434141 3.598444 4.517678 12.113616 2.540579 18 C 1.375804 6.064855 7.816853 6.845026 4.389812 19 C 6.826863 4.960191 4.705581 14.159927 3.846170 20 C 6.768933 4.565541 4.953576 13.457516 3.829731 21 C 6.083396 2.197314 1.321093 12.484010 3.520774 22 C 2.309353 6.452605 7.902844 7.752257 4.739262 23 C 7.345170 5.140461 5.021264 14.397373 4.310279 24 C 2.448506 6.838665 8.751072 5.378751 5.505897 25 C 6.509592 1.320303 1.352112 12.077555 4.057657 26 C 3.734549 7.966598 9.785706 4.820137 6.773440 27 C 2.820569 6.749316 8.844393 4.820504 5.594663 28 C 4.865306 8.866037 10.773662 3.501919 7.877859 29 C 4.202023 7.785877 9.923180 3.501742 6.886249 30 C 5.056060 8.788616 10.840563 2.586256 7.930862 31 C 6.448526 9.942052 12.019603 1.159566 9.250646 32 H 3.318612 4.916884 5.905595 10.905060 2.132820 33 H 3.018076 2.715261 4.196048 9.464959 2.150613 34 H 3.977909 3.295398 3.911181 11.034208 2.194112 35 H 2.727935 5.317468 7.084607 9.207686 2.809728 36 H 4.013364 5.452002 6.765724 10.959811 2.750796 37 H 3.219167 6.383882 7.831074 10.051024 3.485419 38 H 3.790163 2.022801 4.123736 9.716895 1.926986 39 H 5.191703 3.547284 4.890966 11.394964 2.708223 40 H 7.568749 5.763566 5.187660 15.010971 4.704392 41 H 7.498574 5.172763 5.592563 13.845898 4.699423 42 H 6.386897 3.221634 2.148621 13.041182 3.915793 43 H 3.348711 7.281895 8.626998 7.722460 5.747017 44 H 7.239637 2.096558 2.144267 12.325421 4.891236 45 H 4.094912 8.304116 9.957351 5.620079 7.044860 46 H 2.438959 6.065796 8.218666 5.636974 4.838993 47 H 5.828516 9.780693 11.619502 3.483779 8.844243 48 H 4.828578 7.985539 10.187974 3.483552 7.229929 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166324 3.065131 1.390049 3.838857 4.483990 17 C 3.538432 3.649091 1.392205 3.573104 4.871412 18 C 3.659986 4.400770 5.861074 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850050 5.816302 20 C 4.712489 4.803957 2.431744 4.633041 6.126287 21 C 4.793244 2.523255 3.432158 5.994425 5.376884 22 C 3.901946 4.473713 6.137186 4.769690 2.429279 23 C 5.049918 5.066328 2.783876 5.155889 6.497122 24 C 4.919845 5.544355 6.993948 5.289878 3.574059 25 C 5.581897 3.464031 3.998317 6.491624 6.157108 26 C 6.148106 6.641963 8.275857 6.581921 4.716046 27 C 5.193729 5.855653 7.017916 5.293100 4.109122 28 C 7.334757 7.787361 9.377856 7.640395 5.960098 29 C 6.552101 7.126174 8.283856 6.557463 5.490830 30 C 7.512353 8.003333 9.385756 7.633692 6.287963 31 C 8.884055 9.332857 10.683588 8.931563 7.696389 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846968 1.088500 3.443966 4.169299 2.625511 34 H 2.715773 1.085481 2.893254 4.193745 3.015156 35 H 2.153209 4.161253 3.517171 1.086993 2.720314 36 H 2.163795 4.222177 2.678732 1.088685 3.432351 37 H 2.157615 4.687469 3.994356 1.088450 2.727177 38 H 3.217854 2.427996 2.676875 3.756187 3.736643 39 H 3.718284 3.897206 2.125170 3.560940 4.885725 40 H 5.153931 5.039862 3.415770 5.640810 6.466019 41 H 5.587647 5.716917 3.413998 5.323693 6.974761 42 H 4.944662 2.859095 3.758306 6.230455 5.516813 43 H 4.933403 5.329798 7.130548 5.814564 3.485201 44 H 6.436096 4.443676 4.779940 7.212150 7.011185 45 H 6.334650 6.773652 8.533648 6.910567 4.843362 46 H 4.539866 5.300132 6.186386 4.506493 3.702114 47 H 8.272121 8.666264 10.353260 8.623449 6.853535 48 H 7.012094 7.590740 8.540792 6.864758 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618914 6.743595 0.000000 19 C 1.380347 2.780321 7.973203 0.000000 20 C 2.749437 1.388169 8.081334 2.420969 0.000000 21 C 3.410797 4.182214 6.836689 4.138306 4.804065 22 C 6.631752 7.218623 1.368577 7.985715 8.492386 23 C 2.357778 2.379788 8.595325 1.383275 1.382085 24 C 7.888022 7.715265 1.466499 9.231350 9.083558 25 C 4.525764 4.135547 7.347481 5.119588 4.766160 26 C 9.090117 9.062561 2.502867 10.451038 10.430060 27 C 8.091949 7.500374 2.474436 9.379294 8.864598 28 C 10.282393 10.051941 3.768524 11.633249 11.429353 29 C 9.407813 8.663076 3.750575 10.676605 10.014293 30 C 10.429517 9.877736 4.258802 11.740436 11.245514 31 C 11.772395 11.092372 5.685471 13.067265 12.447977 32 H 2.762493 3.830864 4.305379 3.980726 4.797093 33 H 4.117813 4.453456 3.631101 5.440120 5.704007 34 H 2.948164 4.200760 4.651268 4.234474 5.202712 35 H 4.557751 3.782402 4.045058 5.572971 4.940520 36 H 3.381217 2.936674 5.318398 4.156163 3.786675 37 H 4.560063 4.568746 4.300785 5.513568 5.517193 38 H 3.949283 2.842455 4.895571 4.994726 4.151016 39 H 3.343303 1.079622 6.517528 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837445 3.391506 1.079593 42 H 3.353327 4.695464 7.065945 4.017552 5.210548 43 H 7.544101 8.250257 2.210294 8.889747 9.512441 44 H 5.393293 4.648498 8.085402 5.858481 5.160691 45 H 9.206281 9.448604 2.733139 10.574194 10.794247 46 H 7.338429 6.552837 2.660270 8.577140 7.901386 47 H 11.206791 11.074445 4.640910 12.568395 12.452190 48 H 9.750433 8.750862 4.615153 10.960797 10.063815 21 22 23 24 25 21 C 0.000000 22 C 6.794428 0.000000 23 C 4.761453 8.801055 0.000000 24 C 7.896487 2.531827 9.738153 0.000000 25 C 2.087155 7.657234 5.202269 8.122689 0.000000 26 C 8.912093 3.017860 11.033339 1.399102 9.211259 27 C 8.141663 3.764938 9.692239 1.398724 8.032129 28 C 9.995446 4.397589 12.129769 2.417552 10.092180 29 C 9.312669 4.943825 10.918429 2.418304 9.024257 30 C 10.181244 5.202190 12.082149 2.792496 10.010623 31 C 11.436525 6.605411 13.347069 4.219185 11.123958 32 H 4.767349 4.221306 4.829481 5.677520 5.908321 33 H 3.238305 3.781014 6.088314 4.662160 3.880042 34 H 2.642330 4.406386 5.187467 5.937616 4.126722 35 H 6.316115 4.846482 5.701577 4.826163 6.494176 36 H 5.972463 5.788607 4.296658 6.344204 6.424806 37 H 6.863822 4.692728 5.909573 5.329496 7.510082 38 H 3.744418 5.590459 5.040289 5.599644 3.221454 39 H 4.668054 7.182966 3.362981 7.318962 4.213256 40 H 4.590021 8.502959 2.156413 9.959689 5.817712 41 H 5.635141 9.354003 2.137026 9.740799 5.273958 42 H 1.077115 6.822420 4.895935 8.238569 3.143566 43 H 7.510396 1.076282 9.768418 2.937891 8.441082 44 H 3.128030 8.504443 5.727310 8.732694 1.077061 45 H 9.000539 2.719292 11.276711 2.156617 9.517930 46 H 7.565414 4.027274 8.792197 2.139469 7.353931 47 H 10.826382 5.055456 13.115526 3.397026 10.980839 48 H 9.686502 5.882194 11.069661 3.398080 9.185740 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426690 32 H 6.798941 6.118285 8.060072 7.492687 8.367458 33 H 5.702942 5.016233 6.812760 6.247442 7.051994 34 H 6.926259 6.456324 8.163947 7.768329 8.540092 35 H 6.178308 4.575666 7.103807 5.757360 6.927436 36 H 7.654032 6.268909 8.694914 7.498426 8.630636 37 H 6.517127 5.458909 7.590505 6.699540 7.673569 38 H 6.893284 5.305025 7.759381 6.383403 7.540633 39 H 8.694857 6.926489 9.576436 7.997168 9.270007 40 H 11.122633 10.213070 12.353229 11.537677 12.547836 41 H 11.112821 9.388794 12.037327 10.458768 11.743673 42 H 9.189204 8.637751 10.351433 9.863838 10.662879 43 H 2.908263 4.307748 4.241249 5.305484 5.281394 44 H 9.824071 8.502691 10.603665 9.387155 10.406430 45 H 1.080626 3.393994 2.125355 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386993 47 H 2.140138 3.862377 1.080219 3.399788 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370262 3.318742 0.000000 34 H 9.910085 2.561286 1.772633 0.000000 35 H 8.162886 3.051399 4.246079 4.686574 0.000000 36 H 9.899826 2.502468 4.719875 4.512885 1.770736 37 H 8.970897 2.478178 4.894819 4.821649 1.768291 38 H 8.713497 4.021779 2.544968 3.482258 3.454438 39 H 10.416513 4.278548 4.487979 4.651811 3.448754 40 H 13.901103 4.516162 6.118424 4.701613 6.455991 41 H 12.881649 5.766109 6.551623 6.204155 5.486872 42 H 11.964137 4.685930 3.630310 2.540546 6.708155 43 H 6.614305 5.154665 4.596295 5.166277 5.904615 44 H 11.432515 6.842592 4.767230 5.174700 7.102952 45 H 4.570282 6.834504 5.858998 6.894141 6.664637 46 H 4.584587 5.546186 4.578595 5.999353 3.685792 47 H 2.667728 8.937559 7.673831 8.976798 8.131315 48 H 2.667347 8.015281 6.767015 8.330857 5.952987 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935390 4.792732 0.000000 39 H 3.061797 4.609101 2.381028 0.000000 40 H 4.977630 6.181697 5.966461 4.938707 0.000000 41 H 4.436646 6.201668 4.705751 2.493301 4.286134 42 H 6.206946 6.988948 4.556939 5.337563 4.233917 43 H 6.830296 5.665748 6.565547 8.234425 9.341192 44 H 7.102132 8.264605 3.738331 4.569038 6.585335 45 H 7.989563 6.769659 7.381991 9.192498 11.158745 46 H 5.410939 4.803167 4.449916 5.924834 9.460765 47 H 9.690171 8.521500 8.767064 10.624921 13.251748 48 H 7.718341 7.075730 6.508926 7.981409 11.877559 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392883 7.468918 0.000000 44 H 5.468222 4.156292 9.291972 0.000000 45 H 11.550378 9.158377 2.244319 10.207852 0.000000 46 H 8.378482 8.120693 4.776516 7.797126 4.282075 47 H 13.082086 11.137542 4.688818 11.499909 2.448290 48 H 10.402281 10.322691 6.323700 9.440629 4.943855 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473651 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900757 0.0620323 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 3115.4015563575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3617402139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3298 2985. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2373 716. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000003568 -0.000001896 2 9 0.000000402 -0.000003320 -0.000000859 3 9 0.000000199 0.000000015 -0.000000479 4 8 -0.000000176 0.000001275 0.000000663 5 7 -0.000000427 -0.000001753 0.000003138 6 7 0.000000467 0.000000018 -0.000001229 7 7 -0.000000650 -0.000000012 0.000003737 8 7 -0.000000935 -0.000002465 0.000005035 9 7 -0.000000320 0.000004840 0.000000317 10 6 0.000000094 -0.000000284 -0.000000126 11 6 0.000000364 -0.000000546 -0.000001803 12 6 -0.000000241 -0.000001897 0.000001238 13 6 0.000000045 -0.000000200 -0.000000103 14 6 0.000000636 0.000000992 -0.000003147 15 6 0.000000612 -0.000000812 -0.000001776 16 6 0.000000057 -0.000001820 -0.000000411 17 6 -0.000000158 0.000001423 0.000000063 18 6 0.000000189 -0.000000733 -0.000001696 19 6 0.000000419 -0.000001694 -0.000000611 20 6 -0.000000163 0.000001501 0.000000040 21 6 -0.000000870 -0.000002593 0.000003651 22 6 0.000000544 -0.000002240 -0.000001714 23 6 -0.000000024 -0.000000052 -0.000000515 24 6 0.000000189 0.000000469 -0.000000974 25 6 -0.000001196 -0.000000509 0.000005368 26 6 0.000000107 -0.000000192 -0.000001048 27 6 -0.000000005 0.000002314 -0.000000583 28 6 0.000000145 0.000000923 -0.000000615 29 6 -0.000000270 0.000003407 -0.000000210 30 6 -0.000000129 0.000002756 -0.000000406 31 6 -0.000000413 0.000003853 0.000000178 32 1 0.000000627 -0.000001820 -0.000002399 33 1 -0.000000221 -0.000001609 0.000001645 34 1 0.000000037 -0.000003169 0.000000809 35 1 0.000000418 0.000002197 -0.000002563 36 1 0.000000591 0.000001344 -0.000003173 37 1 0.000000898 0.000000736 -0.000004406 38 1 -0.000000535 0.000001444 0.000001952 39 1 -0.000000270 0.000002612 0.000000472 40 1 0.000000393 -0.000002922 -0.000001032 41 1 -0.000000228 0.000002771 0.000000236 42 1 -0.000000318 -0.000004166 0.000003081 43 1 0.000000625 -0.000003375 -0.000001608 44 1 -0.000001335 0.000000365 0.000006245 45 1 0.000000416 -0.000001575 -0.000001339 46 1 0.000000007 0.000002842 -0.000000509 47 1 0.000000150 0.000000394 -0.000000707 48 1 -0.000000327 0.000004837 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 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 0.000000285 RMS 0.000000071 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 5.23D-11 DEPred=-4.40D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.01708436D-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: 0.47804 0.52196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 -0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.042674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564380 2.599756 2 9 0 -3.557553 -0.955289 1.729932 3 9 0 -6.923241 -0.957196 -1.512703 4 8 0 -0.782800 0.323085 -1.210247 5 7 0 -2.190545 1.985941 0.815586 6 7 0 1.565208 -1.041313 0.233676 7 7 0 -1.982717 2.729263 -0.292266 8 7 0 -3.806381 3.454614 0.811053 9 7 0 8.667084 0.760916 -1.745556 10 6 0 -1.503989 -0.181542 -0.113307 11 6 0 -0.863009 -1.542946 0.272756 12 6 0 -1.380967 0.814014 1.059720 13 6 0 -2.968601 -0.394071 -0.487072 14 6 0 -0.774516 -2.470686 -0.935630 15 6 0 0.493456 -1.360923 0.887032 16 6 0 -3.929610 -0.773150 0.442981 17 6 0 -3.407205 -0.213280 -1.795956 18 6 0 2.658374 -0.932558 1.061924 19 6 0 -5.260545 -0.969094 0.133828 20 6 0 -4.733942 -0.399393 -2.159471 21 6 0 -3.286347 2.421602 1.449596 22 6 0 2.399053 -1.179726 2.382781 23 6 0 -5.637132 -0.774508 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976771 3.597027 -0.247093 26 6 0 5.120968 -0.528610 1.253761 27 6 0 4.037061 -0.265578 -0.881577 28 6 0 6.333043 -0.185226 0.687652 29 6 0 5.244437 0.078427 -1.459387 30 6 0 6.401134 0.120782 -0.675781 31 6 0 7.651159 0.474098 -1.265737 32 1 0 -1.516323 -1.984645 1.025811 33 1 0 -0.338647 1.115817 1.145254 34 1 0 -1.705259 0.377028 1.998947 35 1 0 -0.101529 -2.047664 -1.677044 36 1 0 -1.756196 -2.607077 -1.386115 37 1 0 -0.393827 -3.444352 -0.632689 38 1 0 -1.026847 1.259192 -1.300698 39 1 0 -2.679459 0.074635 -2.539645 40 1 0 -5.971754 -1.258819 0.891611 41 1 0 -5.066904 -0.258269 -3.176693 42 1 0 -3.653773 1.967953 2.354790 43 1 0 3.073767 -1.158461 3.221049 44 1 0 -3.098784 4.356361 -1.001139 45 1 0 5.086012 -0.768624 2.306816 46 1 0 3.137337 -0.299925 -1.477251 47 1 0 7.227834 -0.154656 1.292043 48 1 0 5.298320 0.314946 -2.512158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433345 0.000000 3 F 8.724084 4.673601 0.000000 4 O 4.518645 4.240064 6.279779 0.000000 5 N 4.941225 3.369803 6.039983 2.975035 0.000000 6 N 2.557699 5.337496 8.666642 3.075652 4.858865 7 N 5.852274 4.488353 6.283966 2.841158 1.350206 8 N 7.008616 4.511484 5.880368 4.799392 2.183562 9 N 9.328481 12.824435 15.686439 9.475155 11.222667 10 C 3.786654 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543391 2.883945 6.361709 2.398242 1.445140 13 C 4.970102 2.361554 4.124101 2.411435 2.822542 14 C 3.954058 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210182 1.351978 3.580559 3.719853 3.282646 17 C 6.197019 3.606254 3.605018 2.741942 3.624498 18 C 2.533469 6.251760 9.921526 4.310578 5.664834 19 C 6.520941 2.334078 2.340035 4.850408 4.315313 20 C 7.351554 4.101265 2.349997 4.127290 4.583629 21 C 5.785909 3.399343 5.780873 4.212634 1.338861 22 C 1.710312 5.996477 10.105913 5.029163 5.791542 23 C 7.462321 3.583561 1.340232 4.976947 4.846956 24 C 3.971400 7.626102 11.066792 5.110360 6.666140 25 C 6.972032 4.996950 6.157707 4.057076 2.083995 26 C 4.692374 8.702041 12.365273 6.453774 7.744236 27 C 4.963141 8.060636 11.000222 4.866787 6.836138 28 C 6.063412 9.975130 13.459813 7.382115 8.796697 29 C 6.277317 9.418882 12.211787 6.037343 8.005815 30 C 6.748412 10.301496 13.394083 7.206628 8.917396 31 C 8.171193 11.689842 14.646595 8.435493 10.172351 32 H 2.788439 2.392066 6.060897 3.296002 4.032905 33 H 3.236836 3.872038 7.397229 2.524694 2.072516 34 H 3.184706 2.297483 6.429555 3.339575 2.055346 35 H 4.386815 4.974421 6.910274 2.510474 5.181425 36 H 4.820694 3.960182 5.425540 3.092617 5.111943 37 H 3.909462 4.667609 7.042274 3.831247 5.900320 38 H 5.131445 4.526932 6.302761 0.971616 2.522105 39 H 6.390515 4.478960 4.486533 2.329451 3.892263 40 H 6.938972 2.573574 2.603272 5.817686 4.983150 41 H 8.298903 5.180632 2.589083 4.749572 5.408162 42 H 5.648179 2.990827 5.848369 4.863904 2.123795 43 H 2.442502 6.799934 11.062960 6.058421 6.586842 44 H 7.925257 5.990228 6.566739 4.655622 3.121583 45 H 4.421346 8.664806 12.603430 6.928529 7.922101 46 H 4.892421 7.452320 10.082088 3.978305 6.234470 47 H 6.760324 10.823924 14.448654 8.405947 9.670317 48 H 7.097915 9.901278 12.328172 6.218928 8.363565 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589600 10.927245 13.014591 0.000000 10 C 3.206178 2.955332 4.401940 10.344235 0.000000 11 C 2.479798 4.452501 5.824844 10.010196 1.553488 12 C 3.578343 2.420361 3.594055 10.432436 1.543457 13 C 4.636143 3.281025 4.147213 11.760397 1.526419 14 C 2.980720 5.377093 6.881299 10.012145 2.539395 15 C 1.295252 4.924611 6.456296 8.845389 2.526145 16 C 5.505337 4.074049 4.245545 12.877101 2.557947 17 C 5.434146 3.598445 4.517663 12.113631 2.540579 18 C 1.375804 6.064857 7.816858 6.845027 4.389814 19 C 6.826865 4.960197 4.705573 14.159938 3.846170 20 C 6.768937 4.565543 4.953559 13.457531 3.829731 21 C 6.083406 2.197314 1.321092 12.484045 3.520770 22 C 2.309352 6.452594 7.902838 7.752256 4.739258 23 C 7.345173 5.140466 5.021251 14.397385 4.310279 24 C 2.448507 6.838674 8.751087 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077593 4.057655 26 C 3.734550 7.966572 9.785684 4.820137 6.773433 27 C 2.820569 6.749377 8.844457 4.820504 5.594689 28 C 4.865308 8.866021 10.773652 3.501919 7.877856 29 C 4.202023 7.785939 9.923247 3.501742 6.886274 30 C 5.056061 8.788641 10.840594 2.586256 7.930873 31 C 6.448528 9.942081 12.019640 1.159566 9.250659 32 H 3.318612 4.916886 5.905592 10.905061 2.132820 33 H 3.018087 2.715259 4.196050 9.464984 2.150613 34 H 3.977917 3.295398 3.911182 11.034227 2.194112 35 H 2.727931 5.317471 7.084603 9.207681 2.809729 36 H 4.013361 5.452003 6.765715 10.959806 2.750794 37 H 3.219162 6.383884 7.831069 10.051013 3.485419 38 H 3.790168 2.022802 4.123733 9.716917 1.926986 39 H 5.191709 3.547282 4.890950 11.394981 2.708223 40 H 7.568751 5.763573 5.187656 15.010981 4.704393 41 H 7.498579 5.172763 5.592543 13.845913 4.699424 42 H 6.386906 3.221634 2.148621 13.041215 3.915789 43 H 3.348711 7.281881 8.626991 7.722459 5.747012 44 H 7.239646 2.096558 2.144267 12.325462 4.891234 45 H 4.094915 8.304057 9.957294 5.620079 7.044841 46 H 2.438958 6.065898 8.218766 5.636973 4.839036 47 H 5.828519 9.780657 11.619469 3.483780 8.844233 48 H 4.828578 7.985634 10.188073 3.483552 7.229965 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838855 4.483990 17 C 3.538434 3.649090 1.392205 3.573107 4.871413 18 C 3.659987 4.400773 5.861076 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850048 5.816302 20 C 4.712491 4.803956 2.431744 4.633044 6.126289 21 C 4.793242 2.523255 3.432151 5.994421 5.376884 22 C 3.901946 4.473706 6.137183 4.769693 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919846 5.544364 6.993953 5.289876 3.574059 25 C 5.581896 3.464031 3.998314 6.491622 6.157108 26 C 6.148108 6.641947 8.275852 6.581932 4.716047 27 C 5.193731 5.855697 7.017937 5.293081 4.109123 28 C 7.334760 7.787353 9.377855 7.640404 5.960100 29 C 6.552103 7.126217 8.283878 6.557446 5.490831 30 C 7.512355 8.003352 9.385766 7.633688 6.287964 31 C 8.884058 9.332877 10.683601 8.931558 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108910 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718287 3.897203 2.125170 3.560945 4.885727 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323696 6.974763 42 H 4.944659 2.859095 3.758297 6.230449 5.516814 43 H 4.933403 5.329789 7.130544 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334653 6.773612 8.533633 6.910591 4.843364 46 H 4.539867 5.300204 6.186420 4.506457 3.702115 47 H 8.272123 8.666242 10.353253 8.623464 6.853536 48 H 7.012095 7.590801 8.540823 6.864731 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410792 4.182202 6.836694 4.138300 4.804051 22 C 6.631749 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888025 7.715270 1.466499 9.231353 9.083563 25 C 4.525765 4.135539 7.347484 5.119588 4.766153 26 C 9.090111 9.062557 2.502867 10.451033 10.430058 27 C 8.091967 7.500395 2.474436 9.379310 8.864616 28 C 10.282390 10.051941 3.768524 11.633247 11.429354 29 C 9.407832 8.663099 3.750576 10.676622 10.014313 30 C 10.429526 9.877748 4.258802 11.740445 11.245525 31 C 11.772406 11.092386 5.685472 13.067275 12.447991 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631105 5.440120 5.704006 34 H 2.948165 4.200758 4.651271 4.234474 5.202710 35 H 4.557750 3.782406 4.045056 5.572971 4.940524 36 H 3.381214 2.936676 5.318397 4.156161 3.786677 37 H 4.560059 4.568749 4.300786 5.513564 5.517195 38 H 3.949286 2.842457 4.895570 4.994729 4.151018 39 H 3.343303 1.079622 6.517531 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837447 3.391507 1.079593 42 H 3.353318 4.695451 7.065952 4.017541 5.210532 43 H 7.544097 8.250254 2.210294 8.889743 9.512439 44 H 5.393295 4.648491 8.085404 5.858483 5.160685 45 H 9.206266 9.448592 2.733140 10.574181 10.794237 46 H 7.338458 6.552871 2.660271 8.577166 7.901415 47 H 11.206783 11.074440 4.640910 12.568387 12.452185 48 H 9.750461 8.750894 4.615153 10.960822 10.063844 21 22 23 24 25 21 C 0.000000 22 C 6.794422 0.000000 23 C 4.761443 8.801053 0.000000 24 C 7.896501 2.531827 9.738158 0.000000 25 C 2.087154 7.657224 5.202266 8.122701 0.000000 26 C 8.912073 3.017857 11.033336 1.399102 9.211233 27 C 8.141721 3.764940 9.692256 1.398724 8.032193 28 C 9.995437 4.397587 12.129769 2.417553 10.092166 29 C 9.312729 4.943826 10.918447 2.418304 9.024326 30 C 10.181272 5.202190 12.082159 2.792497 10.010652 31 C 11.436557 6.605410 13.347081 4.219186 11.123992 32 H 4.767346 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781004 6.088314 4.662171 3.880042 34 H 2.642330 4.406380 5.187466 5.937625 4.126722 35 H 6.316112 4.846484 5.701579 4.826160 6.494175 36 H 5.972456 5.788610 4.296658 6.344202 6.424802 37 H 6.863818 4.692735 5.909572 5.329493 7.510080 38 H 3.744416 5.590450 5.040292 5.599650 3.221452 39 H 4.668042 7.182965 3.362981 7.318969 4.213246 40 H 4.590017 8.502956 2.156413 9.959692 5.817715 41 H 5.635126 9.354002 2.137026 9.740804 5.273948 42 H 1.077115 6.822417 4.895921 8.238583 3.143566 43 H 7.510389 1.076282 9.768415 2.937890 8.441070 44 H 3.128030 8.504433 5.727308 8.732706 1.077061 45 H 9.000487 2.719288 11.276700 2.156617 9.517869 46 H 7.565505 4.027277 8.792223 2.139469 7.354036 47 H 10.826353 5.055453 13.115521 3.397027 10.980802 48 H 9.686589 5.882195 11.069687 3.398080 9.185843 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446706 1.426689 32 H 6.798943 6.118283 8.060074 7.492686 8.367458 33 H 5.702921 5.016286 6.812750 6.247492 7.052015 34 H 6.926244 6.456361 8.163940 7.768366 8.540108 35 H 6.178319 4.575645 7.103814 5.757342 6.927432 36 H 7.654042 6.268892 8.694921 7.498410 8.630633 37 H 6.517147 5.458875 7.590519 6.699509 7.673561 38 H 6.893267 5.305069 7.759372 6.383446 7.540650 39 H 8.694854 6.926513 9.576437 7.997193 9.270020 40 H 11.122628 10.213085 12.353227 11.537693 12.547844 41 H 11.112819 9.388812 12.037329 10.458788 11.743685 42 H 9.189188 8.637805 10.351426 9.863893 10.662906 43 H 2.908258 4.307750 4.241246 5.305485 5.281394 44 H 9.824043 8.502758 10.603649 9.387227 10.406460 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370286 3.318742 0.000000 34 H 9.910103 2.561286 1.772633 0.000000 35 H 8.162881 3.051399 4.246080 4.686575 0.000000 36 H 9.899821 2.502468 4.719874 4.512884 1.770736 37 H 8.970886 2.478177 4.894820 4.821649 1.768291 38 H 8.713517 4.021779 2.544966 3.482257 3.454439 39 H 10.416529 4.278551 4.487977 4.651809 3.448761 40 H 13.901112 4.516160 6.118425 4.701614 6.455990 41 H 12.881663 5.766111 6.551622 6.204153 5.486878 42 H 11.964168 4.685927 3.630313 2.540546 6.708152 43 H 6.614304 5.154665 4.596285 5.166270 5.904617 44 H 11.432552 6.842591 4.767230 5.174700 7.102951 45 H 4.570281 6.834508 5.858948 6.894104 6.664658 46 H 4.584587 5.546183 4.578682 5.999413 3.685752 47 H 2.667728 8.937562 7.673805 8.976778 8.131329 48 H 2.667347 8.015279 6.767086 8.330909 5.952959 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609107 2.381028 0.000000 40 H 4.977627 6.181692 5.966465 4.938707 0.000000 41 H 4.436649 6.201671 4.705753 2.493301 4.286134 42 H 6.206937 6.988943 4.556937 5.337550 4.233909 43 H 6.830299 5.665756 6.565536 8.234423 9.341189 44 H 7.102127 8.264603 3.738330 4.569027 6.585340 45 H 7.989584 6.769700 7.381954 9.192486 11.158732 46 H 5.410908 4.803106 4.449994 5.924871 9.460789 47 H 9.690185 8.521526 8.767042 10.624916 13.251741 48 H 7.718315 7.075681 6.508992 7.981445 11.877582 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392880 7.468913 0.000000 44 H 5.468212 4.156292 9.291959 0.000000 45 H 11.550370 9.158330 2.244310 10.207787 0.000000 46 H 8.378509 8.120775 4.776520 7.797236 4.282076 47 H 13.082084 11.137516 4.688812 11.499869 2.448289 48 H 10.402310 10.322770 6.323703 9.440740 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4012085076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3613923582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1458 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003226 -0.000002023 2 9 0.000000419 -0.000003350 -0.000000763 3 9 0.000000139 0.000000014 -0.000000514 4 8 -0.000000236 0.000001392 0.000000623 5 7 -0.000000401 -0.000001779 0.000002874 6 7 0.000000344 0.000000157 -0.000001410 7 7 -0.000000825 -0.000000137 0.000004026 8 7 -0.000000842 -0.000002018 0.000005018 9 7 -0.000000375 0.000004835 0.000000356 10 6 0.000000032 -0.000000289 0.000000020 11 6 0.000000435 -0.000000607 -0.000001826 12 6 -0.000000185 -0.000001787 0.000001331 13 6 0.000000086 -0.000000201 -0.000000144 14 6 0.000000593 0.000000998 -0.000003085 15 6 0.000000387 -0.000001081 -0.000001707 16 6 0.000000192 -0.000001735 -0.000000571 17 6 -0.000000158 0.000001402 0.000000119 18 6 0.000000358 -0.000000645 -0.000001257 19 6 0.000000228 -0.000001701 -0.000000718 20 6 -0.000000117 0.000001496 0.000000055 21 6 -0.000000671 -0.000002901 0.000003620 22 6 0.000000541 -0.000002501 -0.000001727 23 6 0.000000104 -0.000000051 -0.000000409 24 6 0.000000135 0.000000480 -0.000000969 25 6 -0.000001239 -0.000000657 0.000005206 26 6 0.000000280 -0.000000190 -0.000001071 27 6 -0.000000033 0.000002340 -0.000000576 28 6 0.000000101 0.000000909 -0.000000728 29 6 -0.000000150 0.000003465 -0.000000229 30 6 -0.000000085 0.000002734 -0.000000225 31 6 -0.000000374 0.000003860 0.000000115 32 1 0.000000637 -0.000001810 -0.000002381 33 1 -0.000000244 -0.000001634 0.000001649 34 1 0.000000033 -0.000003175 0.000000808 35 1 0.000000427 0.000002210 -0.000002603 36 1 0.000000592 0.000001333 -0.000003189 37 1 0.000000911 0.000000722 -0.000004421 38 1 -0.000000508 0.000001426 0.000001903 39 1 -0.000000274 0.000002604 0.000000477 40 1 0.000000420 -0.000002916 -0.000001010 41 1 -0.000000233 0.000002763 0.000000248 42 1 -0.000000407 -0.000004226 0.000003137 43 1 0.000000582 -0.000003411 -0.000001701 44 1 -0.000001361 0.000000410 0.000006238 45 1 0.000000396 -0.000001617 -0.000001337 46 1 -0.000000080 0.000002870 -0.000000558 47 1 0.000000103 0.000000356 -0.000000740 48 1 -0.000000347 0.000004871 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 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 0.000000115 RMS 0.000000021 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -6.28D-11 DEPred=-4.04D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.92411008D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.155212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746743 -1.564383 2.599759 2 9 0 -3.557554 -0.955284 1.729934 3 9 0 -6.923241 -0.957196 -1.512702 4 8 0 -0.782799 0.323081 -1.210248 5 7 0 -2.190543 1.985941 0.815582 6 7 0 1.565207 -1.041314 0.233678 7 7 0 -1.982713 2.729260 -0.292272 8 7 0 -3.806375 3.454618 0.811047 9 7 0 8.667078 0.760927 -1.745557 10 6 0 -1.503989 -0.181544 -0.113307 11 6 0 -0.863009 -1.542948 0.272758 12 6 0 -1.380966 0.814014 1.059719 13 6 0 -2.968600 -0.394072 -0.487072 14 6 0 -0.774518 -2.470690 -0.935625 15 6 0 0.493455 -1.360924 0.887035 16 6 0 -3.929610 -0.773148 0.442982 17 6 0 -3.407204 -0.213284 -1.795956 18 6 0 2.658374 -0.932559 1.061926 19 6 0 -5.260545 -0.969092 0.133829 20 6 0 -4.733941 -0.399397 -2.159471 21 6 0 -3.286343 2.421606 1.449592 22 6 0 2.399053 -1.179730 2.382783 23 6 0 -5.637132 -0.774508 -1.182898 24 6 0 3.955783 -0.572924 0.480541 25 6 0 -2.976766 3.597026 -0.247100 26 6 0 5.120970 -0.528625 1.253758 27 6 0 4.037056 -0.265561 -0.881572 28 6 0 6.333044 -0.185239 0.687648 29 6 0 5.244430 0.078446 -1.459382 30 6 0 6.401131 0.120787 -0.675781 31 6 0 7.651154 0.474106 -1.265738 32 1 0 -1.516324 -1.984644 1.025815 33 1 0 -0.338646 1.115816 1.145252 34 1 0 -1.705259 0.377030 1.998946 35 1 0 -0.101530 -2.047670 -1.677040 36 1 0 -1.756197 -2.607082 -1.386110 37 1 0 -0.393829 -3.444356 -0.632682 38 1 0 -1.026846 1.259188 -1.300700 39 1 0 -2.679457 0.074628 -2.539646 40 1 0 -5.971755 -1.258814 0.891612 41 1 0 -5.066903 -0.258275 -3.176694 42 1 0 -3.653770 1.967960 2.354787 43 1 0 3.073768 -1.158464 3.221050 44 1 0 -3.098778 4.356358 -1.001148 45 1 0 5.086018 -0.768654 2.306809 46 1 0 3.137329 -0.299897 -1.477243 47 1 0 7.227837 -0.154680 1.292036 48 1 0 5.298310 0.314979 -2.512150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433347 0.000000 3 F 8.724085 4.673601 0.000000 4 O 4.518646 4.240064 6.279778 0.000000 5 N 4.941228 3.369802 6.039984 2.975035 0.000000 6 N 2.557699 5.337496 8.666642 3.075651 4.858862 7 N 5.852277 4.488352 6.283966 2.841157 1.350206 8 N 7.008619 4.511486 5.880372 4.799392 2.183562 9 N 9.328481 12.824432 15.686435 9.475149 11.222657 10 C 3.786656 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119179 6.344871 2.384912 3.809208 12 C 3.543394 2.883945 6.361709 2.398242 1.445140 13 C 4.970103 2.361554 4.124101 2.411435 2.822542 14 C 3.954057 4.140887 6.358497 2.807248 4.993338 15 C 1.743265 4.157607 7.805711 2.977128 4.290742 16 C 5.210184 1.351978 3.580559 3.719853 3.282646 17 C 6.197020 3.606254 3.605018 2.741941 3.624498 18 C 2.533469 6.251760 9.921526 4.310578 5.664832 19 C 6.520942 2.334078 2.340035 4.850408 4.315313 20 C 7.351555 4.101265 2.349997 4.127290 4.583629 21 C 5.785912 3.399344 5.780875 4.212634 1.338862 22 C 1.710312 5.996478 10.105914 5.029164 5.791544 23 C 7.462322 3.583561 1.340232 4.976946 4.846956 24 C 3.971400 7.626101 11.066791 5.110358 6.666136 25 C 6.972035 4.996950 6.157707 4.057076 2.083995 26 C 4.692374 8.702043 12.365274 6.453776 7.744241 27 C 4.963140 8.060631 11.000218 4.866778 6.836123 28 C 6.063412 9.975132 13.459813 7.382115 8.796699 29 C 6.277317 9.418878 12.211782 6.037334 8.005799 30 C 6.748412 10.301494 13.394080 7.206624 8.917388 31 C 8.171193 11.689839 14.646591 8.435488 10.172342 32 H 2.788439 2.392067 6.060897 3.296002 4.032905 33 H 3.236838 3.872038 7.397229 2.524694 2.072516 34 H 3.184709 2.297483 6.429555 3.339576 2.055346 35 H 4.386815 4.974422 6.910273 2.510474 5.181424 36 H 4.820693 3.960183 5.425541 3.092618 5.111944 37 H 3.909460 4.667610 7.042274 3.831247 5.900320 38 H 5.131447 4.526932 6.302760 0.971616 2.522105 39 H 6.390515 4.478960 4.486533 2.329451 3.892263 40 H 6.938974 2.573574 2.603272 5.817686 4.983150 41 H 8.298903 5.180632 2.589083 4.749571 5.408163 42 H 5.648182 2.990829 5.848372 4.863905 2.123796 43 H 2.442502 6.799936 11.062961 6.058422 6.586845 44 H 7.925259 5.990228 6.566740 4.655621 3.121582 45 H 4.421347 8.664811 12.603433 6.928534 7.922114 46 H 4.892420 7.452313 10.082082 3.978290 6.234446 47 H 6.760325 10.823926 14.448654 8.405949 9.670323 48 H 7.097914 9.901271 12.328165 6.218916 8.363542 6 7 8 9 10 6 N 0.000000 7 N 5.203998 0.000000 8 N 7.028559 2.251488 0.000000 9 N 7.589599 10.927234 13.014578 0.000000 10 C 3.206176 2.955332 4.401941 10.344230 0.000000 11 C 2.479798 4.452501 5.824845 10.010195 1.553488 12 C 3.578340 2.420361 3.594055 10.432430 1.543457 13 C 4.636142 3.281025 4.147215 11.760392 1.526419 14 C 2.980721 5.377093 6.881301 10.012146 2.539395 15 C 1.295252 4.924610 6.456297 8.845389 2.526145 16 C 5.505337 4.074048 4.245547 12.877098 2.557947 17 C 5.434144 3.598445 4.517666 12.113626 2.540579 18 C 1.375804 6.064855 7.816856 6.845026 4.389813 19 C 6.826864 4.960196 4.705576 14.159935 3.846170 20 C 6.768936 4.565543 4.953563 13.457526 3.829731 21 C 6.083403 2.197314 1.321093 12.484034 3.520771 22 C 2.309352 6.452596 7.902839 7.752256 4.739259 23 C 7.345173 5.140465 5.021255 14.397381 4.310279 24 C 2.448507 6.838670 8.751082 5.378752 5.505901 25 C 6.509598 1.320303 1.352112 12.077580 4.057655 26 C 3.734550 7.966577 9.785689 4.820137 6.773434 27 C 2.820569 6.749359 8.844439 4.820504 5.594682 28 C 4.865308 8.866023 10.773653 3.501919 7.877856 29 C 4.202023 7.785921 9.923228 3.501742 6.886267 30 C 5.056061 8.788632 10.840584 2.586256 7.930870 31 C 6.448527 9.942070 12.019628 1.159566 9.250655 32 H 3.318612 4.916886 5.905593 10.905061 2.132820 33 H 3.018084 2.715260 4.196050 9.464977 2.150613 34 H 3.977916 3.295398 3.911182 11.034222 2.194112 35 H 2.727932 5.317470 7.084604 9.207682 2.809729 36 H 4.013362 5.452003 6.765718 10.959807 2.750795 37 H 3.219163 6.383883 7.831070 10.051016 3.485419 38 H 3.790166 2.022801 4.123733 9.716909 1.926986 39 H 5.191708 3.547282 4.890953 11.394975 2.708223 40 H 7.568750 5.763573 5.187659 15.010978 4.704393 41 H 7.498578 5.172763 5.592547 13.845908 4.699423 42 H 6.386904 3.221634 2.148621 13.041206 3.915790 43 H 3.348711 7.281884 8.626992 7.722459 5.747013 44 H 7.239642 2.096558 2.144267 12.325447 4.891234 45 H 4.094914 8.304070 9.957308 5.620079 7.044845 46 H 2.438958 6.065870 8.218739 5.636973 4.839024 47 H 5.828518 9.780664 11.619476 3.483780 8.844235 48 H 4.828578 7.985607 10.188045 3.483552 7.229955 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166324 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573107 4.871413 18 C 3.659987 4.400772 5.861075 4.259202 2.213810 19 C 4.436996 4.368967 2.443190 4.850049 5.816302 20 C 4.712490 4.803956 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432153 5.994422 5.376884 22 C 3.901946 4.473707 6.137184 4.769692 2.429279 23 C 5.049919 5.066328 2.783876 5.155889 6.497123 24 C 4.919846 5.544361 6.993951 5.289876 3.574059 25 C 5.581895 3.464031 3.998315 6.491621 6.157108 26 C 6.148107 6.641951 8.275853 6.581929 4.716047 27 C 5.193730 5.855686 7.017931 5.293085 4.109123 28 C 7.334759 7.787355 9.377855 7.640402 5.960099 29 C 6.552103 7.126206 8.283871 6.557450 5.490831 30 C 7.512355 8.003347 9.385763 7.633689 6.287964 31 C 8.884057 9.332871 10.683597 8.931559 7.696390 32 H 1.090417 2.802135 2.632081 2.152618 2.108910 33 H 2.846968 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736641 39 H 3.718287 3.897204 2.125170 3.560944 4.885727 40 H 5.153930 5.039863 3.415770 5.640808 6.466019 41 H 5.587649 5.716916 3.413998 5.323696 6.974762 42 H 4.944660 2.859096 3.758299 6.230451 5.516815 43 H 4.933403 5.329791 7.130545 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334652 6.773622 8.533636 6.910585 4.843364 46 H 4.539867 5.300185 6.186411 4.506466 3.702115 47 H 8.272123 8.666247 10.353254 8.623460 6.853536 48 H 7.012095 7.590785 8.540814 6.864738 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743596 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081336 2.420969 0.000000 21 C 3.410794 4.182204 6.836693 4.138302 4.804054 22 C 6.631750 7.218622 1.368577 7.985713 8.492385 23 C 2.357778 2.379788 8.595326 1.383275 1.382085 24 C 7.888024 7.715268 1.466499 9.231353 9.083562 25 C 4.525765 4.135540 7.347482 5.119589 4.766154 26 C 9.090113 9.062558 2.502867 10.451034 10.430058 27 C 8.091962 7.500389 2.474436 9.379305 8.864611 28 C 10.282391 10.051941 3.768524 11.633247 11.429353 29 C 9.407827 8.663092 3.750575 10.676617 10.014307 30 C 10.429523 9.877744 4.258802 11.740442 11.245521 31 C 11.772403 11.092382 5.685471 13.067272 12.447986 32 H 2.762492 3.830866 4.305379 3.980726 4.797095 33 H 4.117814 4.453455 3.631103 5.440120 5.704006 34 H 2.948164 4.200758 4.651271 4.234474 5.202710 35 H 4.557750 3.782406 4.045056 5.572971 4.940524 36 H 3.381214 2.936676 5.318397 4.156161 3.786677 37 H 4.560060 4.568749 4.300786 5.513565 5.517195 38 H 3.949286 2.842456 4.895570 4.994728 4.151018 39 H 3.343303 1.079622 6.517530 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837446 3.391506 1.079593 42 H 3.353321 4.695454 7.065950 4.017544 5.210535 43 H 7.544099 8.250255 2.210294 8.889745 9.512440 44 H 5.393295 4.648492 8.085402 5.858483 5.160686 45 H 9.206270 9.448594 2.733140 10.574185 10.794239 46 H 7.338450 6.552862 2.660271 8.577159 7.901407 47 H 11.206785 11.074441 4.640910 12.568389 12.452186 48 H 9.750453 8.750885 4.615153 10.960815 10.063836 21 22 23 24 25 21 C 0.000000 22 C 6.794424 0.000000 23 C 4.761445 8.801054 0.000000 24 C 7.896497 2.531827 9.738156 0.000000 25 C 2.087154 7.657226 5.202267 8.122696 0.000000 26 C 8.912078 3.017858 11.033336 1.399102 9.211238 27 C 8.141705 3.764939 9.692251 1.398724 8.032175 28 C 9.995439 4.397587 12.129769 2.417552 10.092167 29 C 9.312713 4.943825 10.918442 2.418304 9.024306 30 C 10.181263 5.202190 12.082156 2.792497 10.010642 31 C 11.436547 6.605410 13.347077 4.219185 11.123981 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.781006 6.088314 4.662168 3.880042 34 H 2.642330 4.406383 5.187465 5.937623 4.126722 35 H 6.316113 4.846483 5.701579 4.826161 6.494174 36 H 5.972458 5.788609 4.296658 6.344203 6.424803 37 H 6.863819 4.692733 5.909573 5.329494 7.510080 38 H 3.744416 5.590452 5.040291 5.599647 3.221452 39 H 4.668044 7.182965 3.362981 7.318966 4.213246 40 H 4.590019 8.502957 2.156413 9.959691 5.817715 41 H 5.635129 9.354002 2.137026 9.740803 5.273949 42 H 1.077115 6.822419 4.895924 8.238579 3.143566 43 H 7.510391 1.076282 9.768416 2.937890 8.441073 44 H 3.128030 8.504435 5.727309 8.732701 1.077061 45 H 9.000500 2.719289 11.276703 2.156617 9.517883 46 H 7.565481 4.027276 8.792216 2.139469 7.354007 47 H 10.826360 5.055454 13.115522 3.397026 10.980809 48 H 9.686565 5.882195 11.069679 3.398080 9.185814 26 27 28 29 30 26 C 0.000000 27 C 2.409089 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798943 6.118284 8.060074 7.492686 8.367458 33 H 5.702926 5.016272 6.812752 6.247479 7.052009 34 H 6.926248 6.456352 8.163942 7.768356 8.540104 35 H 6.178316 4.575650 7.103812 5.757346 6.927433 36 H 7.654039 6.268896 8.694919 7.498414 8.630634 37 H 6.517143 5.458884 7.590516 6.699517 7.673563 38 H 6.893270 5.305057 7.759373 6.383434 7.540644 39 H 8.694855 6.926506 9.576436 7.997185 9.270016 40 H 11.122629 10.213081 12.353228 11.537688 12.547841 41 H 11.112819 9.388807 12.037328 10.458782 11.743681 42 H 9.189192 8.637791 10.351428 9.863879 10.662899 43 H 2.908259 4.307749 4.241247 5.305485 5.281394 44 H 9.824048 8.502739 10.603650 9.387206 10.406450 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862377 1.080219 3.399787 2.152122 48 H 3.863313 2.141629 3.399942 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370279 3.318741 0.000000 34 H 9.910098 2.561286 1.772633 0.000000 35 H 8.162882 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970889 2.478177 4.894819 4.821649 1.768291 38 H 8.713510 4.021779 2.544967 3.482257 3.454439 39 H 10.416523 4.278550 4.487978 4.651809 3.448760 40 H 13.901109 4.516161 6.118425 4.701613 6.455990 41 H 12.881658 5.766111 6.551622 6.204153 5.486877 42 H 11.964159 4.685928 3.630313 2.540546 6.708153 43 H 6.614304 5.154665 4.596287 5.166273 5.904616 44 H 11.432539 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834508 5.858960 6.894114 6.664652 46 H 4.584587 5.546184 4.578659 5.999398 3.685762 47 H 2.667728 8.937561 7.673811 8.976784 8.131325 48 H 2.667347 8.015279 6.767068 8.330896 5.952966 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061801 4.609106 2.381028 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436649 6.201671 4.705752 2.493301 4.286134 42 H 6.206939 6.988944 4.556937 5.337552 4.233912 43 H 6.830298 5.665755 6.565538 8.234423 9.341190 44 H 7.102128 8.264603 3.738329 4.569028 6.585339 45 H 7.989579 6.769690 7.381962 9.192489 11.158736 46 H 5.410916 4.803122 4.449973 5.924860 9.460783 47 H 9.690182 8.521520 8.767046 10.624917 13.251743 48 H 7.718321 7.075694 6.508974 7.981435 11.877575 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392881 7.468915 0.000000 44 H 5.468213 4.156292 9.291961 0.000000 45 H 11.550372 9.158342 2.244312 10.207802 0.000000 46 H 8.378501 8.120754 4.776519 7.797205 4.282076 47 H 13.082084 11.137523 4.688814 11.499876 2.448289 48 H 10.402302 10.322750 6.323702 9.440708 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900763 0.0620321 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 3115.4013227963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3615066485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3278 2930. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000627 -0.000003342 -0.000001979 2 9 0.000000401 -0.000003335 -0.000000844 3 9 0.000000119 0.000000011 -0.000000521 4 8 -0.000000227 0.000001344 0.000000643 5 7 -0.000000537 -0.000001714 0.000003059 6 7 0.000000290 0.000000092 -0.000001348 7 7 -0.000000855 -0.000000232 0.000003813 8 7 -0.000001012 -0.000002386 0.000004972 9 7 -0.000000348 0.000004829 0.000000343 10 6 0.000000033 -0.000000296 -0.000000007 11 6 0.000000432 -0.000000606 -0.000001832 12 6 -0.000000176 -0.000001840 0.000001324 13 6 0.000000037 -0.000000215 -0.000000106 14 6 0.000000612 0.000001016 -0.000003100 15 6 0.000000516 -0.000000962 -0.000001770 16 6 0.000000214 -0.000001744 -0.000000528 17 6 -0.000000126 0.000001410 0.000000144 18 6 0.000000279 -0.000000680 -0.000001474 19 6 0.000000304 -0.000001703 -0.000000666 20 6 -0.000000114 0.000001508 0.000000018 21 6 -0.000000616 -0.000002792 0.000003721 22 6 0.000000523 -0.000002425 -0.000001630 23 6 0.000000063 -0.000000059 -0.000000411 24 6 0.000000179 0.000000494 -0.000000993 25 6 -0.000001022 -0.000000369 0.000005335 26 6 0.000000237 -0.000000185 -0.000001014 27 6 -0.000000001 0.000002329 -0.000000615 28 6 0.000000109 0.000000946 -0.000000761 29 6 -0.000000122 0.000003433 -0.000000182 30 6 -0.000000060 0.000002764 -0.000000348 31 6 -0.000000484 0.000003836 0.000000176 32 1 0.000000636 -0.000001811 -0.000002382 33 1 -0.000000245 -0.000001619 0.000001648 34 1 0.000000042 -0.000003157 0.000000783 35 1 0.000000409 0.000002196 -0.000002580 36 1 0.000000601 0.000001337 -0.000003181 37 1 0.000000907 0.000000727 -0.000004422 38 1 -0.000000512 0.000001442 0.000001912 39 1 -0.000000274 0.000002608 0.000000471 40 1 0.000000413 -0.000002921 -0.000001014 41 1 -0.000000238 0.000002768 0.000000237 42 1 -0.000000360 -0.000004185 0.000003055 43 1 0.000000610 -0.000003402 -0.000001653 44 1 -0.000001369 0.000000425 0.000006201 45 1 0.000000395 -0.000001593 -0.000001334 46 1 -0.000000062 0.000002846 -0.000000542 47 1 0.000000122 0.000000374 -0.000000705 48 1 -0.000000351 0.000004840 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 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 0.000000037 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.27D-12 DEPred=-1.16D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.45986034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 0.00000 -0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 0.00000 -0.00000 -0.00000 2.65776 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 0.00000 -0.00000 -0.00000 2.73092 R9 2.53008 0.00000 0.00000 0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 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 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 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 2.04013 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 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 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 2.69605 -0.00000 0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 0.00000 0.00000 0.00000 1.86450 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 -0.00000 0.00000 -0.00000 -0.00000 2.26840 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79043 -0.00000 0.00000 -0.00000 -0.00000 1.79043 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93898 0.00000 0.00000 -0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 0.00000 0.00000 1.94821 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91277 -0.00000 0.00000 -0.00000 -0.00000 1.91277 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95425 -0.00000 0.00000 -0.00000 -0.00000 1.95425 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 -0.00000 0.00000 0.00000 0.00000 1.91709 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11708 -0.00000 0.00000 -0.00000 -0.00000 2.11708 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05996 -0.00000 0.00000 0.00000 0.00000 2.05996 A44 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20750 -0.00000 0.00000 -0.00000 -0.00000 2.20750 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 -0.00000 0.00000 0.00000 0.00000 2.11346 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09298 A78 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88958 0.00000 0.00000 0.00000 0.00000 -2.88958 D6 -0.81262 -0.00000 0.00000 0.00000 0.00000 -0.81262 D7 1.30981 -0.00000 0.00000 0.00000 0.00000 1.30982 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01143 D11 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0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.239647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564374 2.599748 2 9 0 -3.557551 -0.955311 1.729926 3 9 0 -6.923242 -0.957193 -1.512706 4 8 0 -0.782804 0.323102 -1.210241 5 7 0 -2.190553 1.985938 0.815605 6 7 0 1.565211 -1.041313 0.233667 7 7 0 -1.982724 2.729270 -0.292240 8 7 0 -3.806398 3.454600 0.811076 9 7 0 8.667100 0.760883 -1.745556 10 6 0 -1.503991 -0.181536 -0.113307 11 6 0 -0.863007 -1.542942 0.272745 12 6 0 -1.380973 0.814011 1.059730 13 6 0 -2.968602 -0.394066 -0.487072 14 6 0 -0.774513 -2.470671 -0.935649 15 6 0 0.493458 -1.360920 0.887022 16 6 0 -3.929609 -0.773159 0.442977 17 6 0 -3.407209 -0.213260 -1.795954 18 6 0 2.658376 -0.932553 1.061917 19 6 0 -5.260544 -0.969104 0.133822 20 6 0 -4.733945 -0.399374 -2.159470 21 6 0 -3.286361 2.421587 1.449613 22 6 0 2.399051 -1.179717 2.382774 23 6 0 -5.637133 -0.774504 -1.182901 24 6 0 3.955789 -0.572925 0.480534 25 6 0 -2.976783 3.597029 -0.247064 26 6 0 5.120958 -0.528544 1.253773 27 6 0 4.037083 -0.265652 -0.881597 28 6 0 6.333036 -0.185168 0.687665 29 6 0 5.244461 0.078344 -1.459406 30 6 0 6.401145 0.120765 -0.675784 31 6 0 7.651172 0.474072 -1.265738 32 1 0 -1.516319 -1.984649 1.025797 33 1 0 -0.338654 1.115816 1.145266 34 1 0 -1.705264 0.377016 1.998952 35 1 0 -0.101526 -2.047641 -1.677059 36 1 0 -1.756192 -2.607060 -1.386135 37 1 0 -0.393822 -3.444339 -0.632715 38 1 0 -1.026851 1.259210 -1.300683 39 1 0 -2.679464 0.074665 -2.539641 40 1 0 -5.971752 -1.258840 0.891602 41 1 0 -5.066909 -0.258239 -3.176690 42 1 0 -3.653789 1.967928 2.354801 43 1 0 3.073764 -1.158452 3.221043 44 1 0 -3.098796 4.356368 -1.001104 45 1 0 5.085989 -0.768495 2.306842 46 1 0 3.137370 -0.300048 -1.477285 47 1 0 7.227815 -0.154546 1.292070 48 1 0 5.298358 0.314806 -2.512189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433338 0.000000 3 F 8.724081 4.673600 0.000000 4 O 4.518638 4.240065 6.279779 0.000000 5 N 4.941212 3.369809 6.039983 2.975035 0.000000 6 N 2.557699 5.337498 8.666645 3.075658 4.858875 7 N 5.852261 4.488360 6.283969 2.841158 1.350206 8 N 7.008604 4.511488 5.880357 4.799388 2.183563 9 N 9.328481 12.824445 15.686452 9.475172 11.222697 10 C 3.786648 2.865893 5.650508 1.406427 2.456051 11 C 2.829610 3.119176 6.344871 2.384911 3.809209 12 C 3.543379 2.883948 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954063 4.140883 6.358497 2.807248 4.993338 15 C 1.743265 4.157605 7.805712 2.977127 4.290743 16 C 5.210177 1.351978 3.580559 3.719853 3.282649 17 C 6.197015 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251760 9.921527 4.310579 5.664837 19 C 6.520937 2.334078 2.340035 4.850409 4.315315 20 C 7.351552 4.101265 2.349997 4.127291 4.583626 21 C 5.785898 3.399346 5.780864 4.212631 1.338862 22 C 1.710311 5.996473 10.105911 5.029158 5.791534 23 C 7.462318 3.583562 1.340232 4.976947 4.846955 24 C 3.971400 7.626105 11.066796 5.110366 6.666151 25 C 6.972019 4.996956 6.157705 4.057074 2.083995 26 C 4.692372 8.702033 12.365270 6.453764 7.744211 27 C 4.963143 8.060655 11.000239 4.866821 6.836198 28 C 6.063410 9.975126 13.459813 7.382111 8.796684 29 C 6.277319 9.418902 12.211805 6.037376 8.005875 30 C 6.748412 10.301505 13.394092 7.206642 8.917420 31 C 8.171193 11.689851 14.646606 8.435510 10.172379 32 H 2.788440 2.392063 6.060898 3.296001 4.032906 33 H 3.236822 3.872040 7.397228 2.524694 2.072516 34 H 3.184695 2.297485 6.429553 3.339575 2.055346 35 H 4.386819 4.974419 6.910275 2.510474 5.181425 36 H 4.820698 3.960178 5.425540 3.092616 5.111942 37 H 3.909472 4.667603 7.042273 3.831247 5.900320 38 H 5.131434 4.526935 6.302763 0.971616 2.522105 39 H 6.390512 4.478961 4.486533 2.329451 3.892257 40 H 6.938968 2.573574 2.603272 5.817686 4.983154 41 H 8.298901 5.180632 2.589083 4.749572 5.408158 42 H 5.648170 2.990828 5.848356 4.863901 2.123796 43 H 2.442501 6.799929 11.062957 6.058415 6.586832 44 H 7.925243 5.990235 6.566738 4.655620 3.121582 45 H 4.421344 8.664786 12.603420 6.928505 7.922042 46 H 4.892425 7.452352 10.082113 3.978365 6.234568 47 H 6.760322 10.823912 14.448648 8.405934 9.670282 48 H 7.097917 9.901307 12.328198 6.218976 8.363653 6 7 8 9 10 6 N 0.000000 7 N 5.204010 0.000000 8 N 7.028572 2.251488 0.000000 9 N 7.589602 10.927279 13.014632 0.000000 10 C 3.206183 2.955333 4.401937 10.344249 0.000000 11 C 2.479799 4.452502 5.824842 10.010199 1.553488 12 C 3.578352 2.420361 3.594055 10.432460 1.543457 13 C 4.636147 3.281028 4.147206 11.760411 1.526419 14 C 2.980717 5.377094 6.881295 10.012140 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505340 4.074055 4.245542 12.877113 2.557947 17 C 5.434150 3.598444 4.517649 12.113646 2.540580 18 C 1.375804 6.064858 7.816863 6.845027 4.389815 19 C 6.826867 4.960203 4.705568 14.159950 3.846170 20 C 6.768941 4.565543 4.953544 13.457546 3.829731 21 C 6.083416 2.197314 1.321092 12.484081 3.520768 22 C 2.309352 6.452584 7.902831 7.752256 4.739254 23 C 7.345177 5.140469 5.021240 14.397398 4.310279 24 C 2.448508 6.838684 8.751101 5.378752 5.505909 25 C 6.509610 1.320303 1.352112 12.077632 4.057654 26 C 3.734553 7.966543 9.785659 4.820137 6.773424 27 C 2.820570 6.749442 8.844525 4.820504 5.594716 28 C 4.865311 8.866004 10.773638 3.501919 7.877853 29 C 4.202024 7.786006 9.923319 3.501742 6.886301 30 C 5.056063 8.788666 10.840625 2.586256 7.930885 31 C 6.448529 9.942111 12.019677 1.159567 9.250672 32 H 3.318611 4.916888 5.905590 10.905061 2.132821 33 H 3.018098 2.715258 4.196052 9.465011 2.150614 34 H 3.977926 3.295398 3.911182 11.034248 2.194112 35 H 2.727927 5.317472 7.084600 9.207676 2.809729 36 H 4.013358 5.452004 6.765708 10.959801 2.750793 37 H 3.219156 6.383885 7.831065 10.051000 3.485419 38 H 3.790174 2.022802 4.123730 9.716940 1.926986 39 H 5.191715 3.547278 4.890934 11.394998 2.708223 40 H 7.568753 5.763580 5.187655 15.010992 4.704393 41 H 7.498583 5.172762 5.592525 13.845929 4.699424 42 H 6.386916 3.221634 2.148621 13.041249 3.915786 43 H 3.348711 7.281869 8.626983 7.722458 5.747008 44 H 7.239654 2.096558 2.144267 12.325504 4.891233 45 H 4.094919 8.303992 9.957229 5.620078 7.044819 46 H 2.438957 6.066009 8.218875 5.636972 4.839082 47 H 5.828521 9.780617 11.619431 3.483780 8.844222 48 H 4.828578 7.985735 10.188179 3.483552 7.230003 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516103 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876394 3.848221 2.482222 0.000000 16 C 3.166322 3.065133 1.390050 3.838853 4.483990 17 C 3.538436 3.649088 1.392206 3.573110 4.871415 18 C 3.659987 4.400776 5.861077 4.259202 2.213810 19 C 4.436995 4.368967 2.443190 4.850046 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793240 2.523255 3.432145 5.994418 5.376886 22 C 3.901946 4.473699 6.137180 4.769696 2.429279 23 C 5.049920 5.066327 2.783876 5.155890 6.497124 24 C 4.919847 5.544374 6.993958 5.289874 3.574060 25 C 5.581895 3.464030 3.998313 6.491620 6.157108 26 C 6.148110 6.641928 8.275845 6.581945 4.716048 27 C 5.193732 5.855745 7.017960 5.293060 4.109125 28 C 7.334762 7.787344 9.377853 7.640413 5.960101 29 C 6.552105 7.126263 8.283901 6.557427 5.490832 30 C 7.512358 8.003371 9.385778 7.633684 6.287966 31 C 8.884060 9.332899 10.683614 8.931553 7.696392 32 H 1.090417 2.802136 2.632082 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193746 3.015160 35 H 2.153209 4.161256 3.517173 1.086993 2.720313 36 H 2.163795 4.222176 2.678730 1.088685 3.432351 37 H 2.157615 4.687470 3.994355 1.088450 2.727178 38 H 3.217853 2.427994 2.676879 3.756187 3.736639 39 H 3.718290 3.897201 2.125170 3.560950 4.885730 40 H 5.153929 5.039864 3.415770 5.640805 6.466018 41 H 5.587652 5.716913 3.413998 5.323700 6.974764 42 H 4.944657 2.859096 3.758290 6.230446 5.516816 43 H 4.933402 5.329781 7.130540 5.814571 3.485201 44 H 6.436094 4.443675 4.779937 7.212146 7.011183 45 H 6.334656 6.773567 8.533616 6.910617 4.843366 46 H 4.539868 5.300282 6.186458 4.506418 3.702117 47 H 8.272126 8.666217 10.353244 8.623481 6.853537 48 H 7.012097 7.590868 8.540857 6.864701 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618916 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081339 2.420969 0.000000 21 C 3.410790 4.182191 6.836700 4.138295 4.804040 22 C 6.631746 7.218619 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888029 7.715276 1.466499 9.231357 9.083569 25 C 4.525768 4.135533 7.347487 5.119591 4.766147 26 C 9.090104 9.062553 2.502867 10.451027 10.430055 27 C 8.091987 7.500418 2.474437 9.379328 8.864636 28 C 10.282387 10.051941 3.768524 11.633245 11.429354 29 C 9.407853 8.663123 3.750576 10.676641 10.014335 30 C 10.429535 9.877760 4.258803 11.740454 11.245537 31 C 11.772417 11.092400 5.685472 13.067285 12.448004 32 H 2.762491 3.830869 4.305379 3.980725 4.797097 33 H 4.117815 4.453454 3.631109 5.440121 5.704005 34 H 2.948165 4.200756 4.651275 4.234473 5.202708 35 H 4.557749 3.782410 4.045055 5.572970 4.940528 36 H 3.381211 2.936679 5.318397 4.156158 3.786679 37 H 4.560056 4.568752 4.300786 5.513561 5.517197 38 H 3.949289 2.842458 4.895570 4.994732 4.151020 39 H 3.343304 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837450 3.391507 1.079593 42 H 3.353313 4.695439 7.065958 4.017532 5.210518 43 H 7.544093 8.250251 2.210294 8.889740 9.512436 44 H 5.393299 4.648485 8.085405 5.858487 5.160679 45 H 9.206249 9.448578 2.733140 10.574167 10.794225 46 H 7.338490 6.552907 2.660272 8.577194 7.901446 47 H 11.206773 11.074434 4.640910 12.568379 12.452180 48 H 9.750490 8.750928 4.615154 10.960849 10.063875 21 22 23 24 25 21 C 0.000000 22 C 6.794416 0.000000 23 C 4.761434 8.801051 0.000000 24 C 7.896515 2.531827 9.738162 0.000000 25 C 2.087154 7.657215 5.202264 8.122712 0.000000 26 C 8.912050 3.017855 11.033332 1.399103 9.211203 27 C 8.141783 3.764942 9.692274 1.398724 8.032263 28 C 9.995426 4.397585 12.129768 2.417553 10.092148 29 C 9.312793 4.943827 10.918466 2.418304 9.024399 30 C 10.181300 5.202190 12.082169 2.792497 10.010681 31 C 11.436590 6.605409 13.347092 4.219186 11.124027 32 H 4.767345 4.221306 4.829483 5.677520 5.908320 33 H 3.238309 3.780995 6.088313 4.662183 3.880042 34 H 2.642331 4.406375 5.187464 5.937634 4.126722 35 H 6.316110 4.846486 5.701580 4.826158 6.494173 36 H 5.972451 5.788612 4.296658 6.344201 6.424799 37 H 6.863815 4.692742 5.909572 5.329489 7.510078 38 H 3.744414 5.590441 5.040294 5.599656 3.221451 39 H 4.668030 7.182963 3.362981 7.318976 4.213235 40 H 4.590015 8.502953 2.156412 9.959695 5.817720 41 H 5.635113 9.354000 2.137026 9.740810 5.273939 42 H 1.077115 6.822413 4.895909 8.238597 3.143566 43 H 7.510382 1.076282 9.768412 2.937890 8.441059 44 H 3.128030 8.504422 5.727307 8.732717 1.077061 45 H 9.000429 2.719284 11.276688 2.156618 9.517800 46 H 7.565603 4.027281 8.792251 2.139469 7.354150 47 H 10.826319 5.055450 13.115515 3.397027 10.980759 48 H 9.686682 5.882197 11.069714 3.398080 9.185953 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798946 6.118282 8.060076 7.492685 8.367459 33 H 5.702899 5.016343 6.812738 6.247547 7.052037 34 H 6.926228 6.456403 8.163932 7.768406 8.540125 35 H 6.178331 4.575623 7.103824 5.757323 6.927428 36 H 7.654054 6.268874 8.694930 7.498394 8.630629 37 H 6.517169 5.458838 7.590534 6.699474 7.673551 38 H 6.893248 5.305116 7.759361 6.383494 7.540668 39 H 8.694851 6.926537 9.576438 7.997219 9.270034 40 H 11.122622 10.213101 12.353225 11.537710 12.547852 41 H 11.112817 9.388832 12.037330 10.458810 11.743697 42 H 9.189169 8.637862 10.351417 9.863953 10.662933 43 H 2.908253 4.307753 4.241242 5.305487 5.281393 44 H 9.824011 8.502830 10.603629 9.387304 10.406491 45 H 1.080626 3.393995 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140872 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150854 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370310 3.318742 0.000000 34 H 9.910122 2.561287 1.772633 0.000000 35 H 8.162877 3.051399 4.246082 4.686576 0.000000 36 H 9.899817 2.502469 4.719874 4.512883 1.770736 37 H 8.970875 2.478176 4.894821 4.821650 1.768291 38 H 8.713538 4.021779 2.544965 3.482256 3.454439 39 H 10.416544 4.278554 4.487976 4.651807 3.448767 40 H 13.901121 4.516159 6.118426 4.701614 6.455988 41 H 12.881677 5.766114 6.551620 6.204150 5.486882 42 H 11.964199 4.685925 3.630316 2.540547 6.708149 43 H 6.614303 5.154665 4.596274 5.166263 5.904619 44 H 11.432589 6.842591 4.767229 5.174700 7.102949 45 H 4.570280 6.834514 5.858894 6.894063 6.664682 46 H 4.584586 5.546181 4.578776 5.999479 3.685707 47 H 2.667728 8.937565 7.673775 8.976756 8.131346 48 H 2.667347 8.015276 6.767163 8.330966 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935388 4.792732 0.000000 39 H 3.061806 4.609112 2.381027 0.000000 40 H 4.977623 6.181687 5.966468 4.938707 0.000000 41 H 4.436653 6.201675 4.705754 2.493301 4.286134 42 H 6.206931 6.988939 4.556934 5.337538 4.233903 43 H 6.830302 5.665764 6.565527 8.234421 9.341185 44 H 7.102124 8.264601 3.738328 4.569017 6.585345 45 H 7.989608 6.769746 7.381913 9.192473 11.158718 46 H 5.410874 4.803038 4.450080 5.924910 9.460815 47 H 9.690201 8.521554 8.767017 10.624911 13.251733 48 H 7.718288 7.075627 6.509064 7.981483 11.877607 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392878 7.468909 0.000000 44 H 5.468203 4.156292 9.291947 0.000000 45 H 11.550360 9.158277 2.244299 10.207715 0.000000 46 H 8.378539 8.120864 4.776525 7.797354 4.282076 47 H 13.082080 11.137486 4.688806 11.499822 2.448288 48 H 10.402341 10.322855 6.323706 9.440859 4.943854 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473649 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900774 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008058853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3609897326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3315 2779. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000622 -0.000003000 -0.000002020 2 9 0.000000399 -0.000003346 -0.000000818 3 9 0.000000068 0.000000011 -0.000000553 4 8 -0.000000246 0.000001445 0.000000613 5 7 -0.000000696 -0.000001725 0.000002917 6 7 0.000000216 0.000000229 -0.000001410 7 7 -0.000000763 -0.000000127 0.000004063 8 7 -0.000000740 -0.000001923 0.000005321 9 7 -0.000000461 0.000004807 0.000000405 10 6 -0.000000016 -0.000000297 0.000000100 11 6 0.000000476 -0.000000690 -0.000001888 12 6 -0.000000072 -0.000001821 0.000001404 13 6 0.000000043 -0.000000213 -0.000000112 14 6 0.000000580 0.000001034 -0.000003058 15 6 0.000000473 -0.000001218 -0.000001768 16 6 0.000000330 -0.000001683 -0.000000584 17 6 -0.000000123 0.000001396 0.000000166 18 6 0.000000357 -0.000000546 -0.000001295 19 6 0.000000168 -0.000001707 -0.000000746 20 6 -0.000000071 0.000001508 0.000000005 21 6 -0.000000600 -0.000003066 0.000003573 22 6 0.000000551 -0.000002706 -0.000001626 23 6 0.000000150 -0.000000065 -0.000000310 24 6 0.000000187 0.000000526 -0.000001010 25 6 -0.000001252 -0.000000765 0.000004923 26 6 0.000000232 -0.000000215 -0.000001016 27 6 -0.000000052 0.000002328 -0.000000526 28 6 0.000000051 0.000000889 -0.000000676 29 6 -0.000000183 0.000003462 -0.000000249 30 6 -0.000000127 0.000002740 -0.000000251 31 6 -0.000000144 0.000003924 0.000000000 32 1 0.000000626 -0.000001804 -0.000002351 33 1 -0.000000245 -0.000001641 0.000001650 34 1 0.000000033 -0.000003163 0.000000783 35 1 0.000000404 0.000002199 -0.000002592 36 1 0.000000604 0.000001325 -0.000003193 37 1 0.000000914 0.000000721 -0.000004431 38 1 -0.000000499 0.000001429 0.000001871 39 1 -0.000000276 0.000002603 0.000000466 40 1 0.000000432 -0.000002915 -0.000001000 41 1 -0.000000242 0.000002760 0.000000247 42 1 -0.000000413 -0.000004213 0.000003037 43 1 0.000000592 -0.000003443 -0.000001713 44 1 -0.000001384 0.000000476 0.000006202 45 1 0.000000396 -0.000001624 -0.000001356 46 1 -0.000000103 0.000002876 -0.000000560 47 1 0.000000148 0.000000347 -0.000000715 48 1 -0.000000346 0.000004884 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 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 0.000000203 RMS 0.000000041 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 9.09D-13 DEPred=-2.24D-11 R=-4.06D-02 Trust test=-4.06D-02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.27278038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 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 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.322565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746742 -1.564381 2.599754 2 9 0 -3.557552 -0.955292 1.729931 3 9 0 -6.923243 -0.957195 -1.512701 4 8 0 -0.782802 0.323087 -1.210248 5 7 0 -2.190546 1.985940 0.815588 6 7 0 1.565208 -1.041312 0.233674 7 7 0 -1.982719 2.729262 -0.292264 8 7 0 -3.806377 3.454617 0.811062 9 7 0 8.667086 0.760914 -1.745554 10 6 0 -1.503990 -0.181542 -0.113309 11 6 0 -0.863009 -1.542947 0.272752 12 6 0 -1.380968 0.814012 1.059721 13 6 0 -2.968601 -0.394070 -0.487073 14 6 0 -0.774516 -2.470685 -0.935634 15 6 0 0.493456 -1.360924 0.887029 16 6 0 -3.929610 -0.773151 0.442981 17 6 0 -3.407207 -0.213277 -1.795956 18 6 0 2.658374 -0.932558 1.061923 19 6 0 -5.260545 -0.969095 0.133828 20 6 0 -4.733944 -0.399390 -2.159471 21 6 0 -3.286345 2.421603 1.449601 22 6 0 2.399052 -1.179729 2.382779 23 6 0 -5.637133 -0.774507 -1.182898 24 6 0 3.955785 -0.572924 0.480539 25 6 0 -2.976772 3.597027 -0.247088 26 6 0 5.120965 -0.528595 1.253764 27 6 0 4.037065 -0.265593 -0.881580 28 6 0 6.333040 -0.185212 0.687656 29 6 0 5.244441 0.078412 -1.459390 30 6 0 6.401135 0.120781 -0.675780 31 6 0 7.651161 0.474097 -1.265735 32 1 0 -1.516323 -1.984646 1.025807 33 1 0 -0.338648 1.115815 1.145254 34 1 0 -1.705259 0.377025 1.998947 35 1 0 -0.101530 -2.047661 -1.677048 36 1 0 -1.756196 -2.607076 -1.386119 37 1 0 -0.393826 -3.444351 -0.632695 38 1 0 -1.026849 1.259194 -1.300698 39 1 0 -2.679461 0.074638 -2.539646 40 1 0 -5.971754 -1.258820 0.891611 41 1 0 -5.066906 -0.258265 -3.176692 42 1 0 -3.653769 1.967954 2.354796 43 1 0 3.073766 -1.158467 3.221046 44 1 0 -3.098786 4.356361 -1.001134 45 1 0 5.086006 -0.768596 2.306822 46 1 0 3.137344 -0.299950 -1.477258 47 1 0 7.227828 -0.154630 1.292050 48 1 0 5.298328 0.314919 -2.512163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433342 0.000000 3 F 8.724083 4.673601 0.000000 4 O 4.518644 4.240064 6.279778 0.000000 5 N 4.941223 3.369803 6.039982 2.975035 0.000000 6 N 2.557699 5.337495 8.666643 3.075653 4.858865 7 N 5.852272 4.488352 6.283964 2.841157 1.350206 8 N 7.008613 4.511489 5.880375 4.799394 2.183562 9 N 9.328481 12.824435 15.686442 9.475158 11.222669 10 C 3.786653 2.865893 5.650508 1.406427 2.456050 11 C 2.829610 3.119178 6.344871 2.384912 3.809208 12 C 3.543389 2.883945 6.361709 2.398242 1.445140 13 C 4.970100 2.361554 4.124101 2.411435 2.822542 14 C 3.954059 4.140887 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977129 4.290742 16 C 5.210180 1.351978 3.580559 3.719853 3.282645 17 C 6.197018 3.606254 3.605018 2.741942 3.624497 18 C 2.533469 6.251759 9.921526 4.310579 5.664833 19 C 6.520939 2.334078 2.340035 4.850408 4.315312 20 C 7.351553 4.101264 2.349997 4.127290 4.583628 21 C 5.785905 3.399346 5.780877 4.212635 1.338861 22 C 1.710311 5.996475 10.105913 5.029164 5.791542 23 C 7.462319 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626101 11.066793 5.110362 6.666140 25 C 6.972029 4.996951 6.157706 4.057076 2.083995 26 C 4.692374 8.702038 12.365273 6.453772 7.744229 27 C 4.963141 8.060638 11.000226 4.866794 6.836148 28 C 6.063411 9.975128 13.459813 7.382114 8.796692 29 C 6.277317 9.418885 12.211792 6.037350 8.005824 30 C 6.748412 10.301497 13.394085 7.206631 8.917398 31 C 8.171193 11.689842 14.646597 8.435496 10.172353 32 H 2.788438 2.392066 6.060897 3.296002 4.032905 33 H 3.236834 3.872038 7.397229 2.524694 2.072516 34 H 3.184703 2.297483 6.429554 3.339576 2.055346 35 H 4.386817 4.974421 6.910274 2.510474 5.181424 36 H 4.820694 3.960182 5.425541 3.092618 5.111943 37 H 3.909463 4.667609 7.042275 3.831247 5.900320 38 H 5.131444 4.526932 6.302760 0.971616 2.522105 39 H 6.390514 4.478960 4.486533 2.329451 3.892262 40 H 6.938970 2.573574 2.603272 5.817686 4.983149 41 H 8.298902 5.180632 2.589083 4.749572 5.408161 42 H 5.648176 2.990832 5.848375 4.863906 2.123795 43 H 2.442502 6.799933 11.062959 6.058422 6.586843 44 H 7.925255 5.990229 6.566738 4.655622 3.121582 45 H 4.421346 8.664800 12.603428 6.928525 7.922087 46 H 4.892421 7.452326 10.082094 3.978317 6.234488 47 H 6.760324 10.823920 14.448652 8.405944 9.670307 48 H 7.097915 9.901283 12.328178 6.218937 8.363580 6 7 8 9 10 6 N 0.000000 7 N 5.204001 0.000000 8 N 7.028562 2.251488 0.000000 9 N 7.589600 10.927250 13.014592 0.000000 10 C 3.206178 2.955331 4.401943 10.344236 0.000000 11 C 2.479799 4.452500 5.824847 10.010197 1.553488 12 C 3.578342 2.420361 3.594055 10.432438 1.543457 13 C 4.636143 3.281024 4.147218 11.760399 1.526419 14 C 2.980721 5.377092 6.881303 10.012146 2.539395 15 C 1.295252 4.924611 6.456297 8.845390 2.526145 16 C 5.505337 4.074048 4.245550 12.877103 2.557947 17 C 5.434146 3.598443 4.517668 12.113634 2.540579 18 C 1.375804 6.064857 7.816856 6.845027 4.389814 19 C 6.826865 4.960195 4.705579 14.159940 3.846170 20 C 6.768938 4.565541 4.953566 13.457535 3.829731 21 C 6.083406 2.197314 1.321092 12.484046 3.520772 22 C 2.309352 6.452595 7.902836 7.752256 4.739258 23 C 7.345174 5.140464 5.021258 14.397388 4.310279 24 C 2.448507 6.838675 8.751085 5.378752 5.505903 25 C 6.509601 1.320303 1.352112 12.077598 4.057655 26 C 3.734551 7.966565 9.785673 4.820137 6.773430 27 C 2.820569 6.749389 8.844466 4.820504 5.594694 28 C 4.865309 8.866016 10.773642 3.501919 7.877855 29 C 4.202024 7.785951 9.923257 3.501742 6.886278 30 C 5.056062 8.788644 10.840594 2.586256 7.930875 31 C 6.448528 9.942085 12.019641 1.159566 9.250661 32 H 3.318612 4.916886 5.905595 10.905061 2.132820 33 H 3.018086 2.715260 4.196049 9.464986 2.150613 34 H 3.977917 3.295398 3.911181 11.034228 2.194112 35 H 2.727932 5.317470 7.084606 9.207683 2.809729 36 H 4.013362 5.452002 6.765720 10.959807 2.750795 37 H 3.219162 6.383883 7.831072 10.051012 3.485419 38 H 3.790170 2.022801 4.123734 9.716922 1.926986 39 H 5.191710 3.547280 4.890955 11.394985 2.708223 40 H 7.568751 5.763572 5.187662 15.010983 4.704393 41 H 7.498580 5.172761 5.592550 13.845918 4.699423 42 H 6.386906 3.221634 2.148621 13.041215 3.915792 43 H 3.348711 7.281883 8.626989 7.722458 5.747013 44 H 7.239645 2.096558 2.144267 12.325467 4.891234 45 H 4.094916 8.304043 9.957274 5.620078 7.044836 46 H 2.438958 6.065919 8.218786 5.636973 4.839045 47 H 5.828519 9.780648 11.619454 3.483780 8.844230 48 H 4.828578 7.985652 10.188090 3.483552 7.229972 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516102 2.524404 0.000000 14 C 1.526017 3.890817 3.054103 0.000000 15 C 1.500155 2.876392 3.848220 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838856 4.483990 17 C 3.538434 3.649090 1.392206 3.573108 4.871413 18 C 3.659987 4.400772 5.861076 4.259203 2.213810 19 C 4.436996 4.368966 2.443190 4.850049 5.816302 20 C 4.712491 4.803955 2.431744 4.633044 6.126289 21 C 4.793243 2.523255 3.432154 5.994423 5.376884 22 C 3.901946 4.473705 6.137183 4.769693 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544364 6.993953 5.289877 3.574059 25 C 5.581896 3.464031 3.998314 6.491621 6.157108 26 C 6.148108 6.641941 8.275850 6.581936 4.716048 27 C 5.193731 5.855705 7.017942 5.293078 4.109123 28 C 7.334760 7.787349 9.377854 7.640407 5.960100 29 C 6.552104 7.126224 8.283882 6.557443 5.490831 30 C 7.512356 8.003353 9.385768 7.633688 6.287964 31 C 8.884058 9.332879 10.683603 8.931559 7.696391 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169300 2.625512 34 H 2.715773 1.085481 2.893253 4.193745 3.015157 35 H 2.153209 4.161254 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678732 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427995 2.676877 3.756187 3.736642 39 H 3.718287 3.897203 2.125170 3.560945 4.885728 40 H 5.153930 5.039863 3.415770 5.640808 6.466018 41 H 5.587650 5.716915 3.413998 5.323697 6.974763 42 H 4.944661 2.859096 3.758302 6.230453 5.516814 43 H 4.933402 5.329790 7.130544 5.814567 3.485201 44 H 6.436095 4.443676 4.779938 7.212148 7.011184 45 H 6.334654 6.773601 8.533629 6.910597 4.843365 46 H 4.539867 5.300218 6.186428 4.506450 3.702116 47 H 8.272124 8.666234 10.353250 8.623469 6.853536 48 H 7.012096 7.590812 8.540830 6.864726 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743597 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081337 2.420969 0.000000 21 C 3.410796 4.182205 6.836693 4.138303 4.804055 22 C 6.631748 7.218621 1.368577 7.985711 8.492384 23 C 2.357778 2.379788 8.595327 1.383275 1.382085 24 C 7.888026 7.715272 1.466499 9.231354 9.083565 25 C 4.525765 4.135539 7.347484 5.119588 4.766152 26 C 9.090109 9.062557 2.502867 10.451031 10.430057 27 C 8.091970 7.500400 2.474437 9.379314 8.864621 28 C 10.282389 10.051941 3.768524 11.633246 11.429354 29 C 9.407836 8.663104 3.750576 10.676626 10.014319 30 C 10.429527 9.877751 4.258802 11.740446 11.245528 31 C 11.772407 11.092389 5.685471 13.067277 12.447994 32 H 2.762492 3.830866 4.305379 3.980725 4.797095 33 H 4.117814 4.453455 3.631104 5.440120 5.704006 34 H 2.948164 4.200758 4.651270 4.234473 5.202709 35 H 4.557750 3.782406 4.045058 5.572971 4.940524 36 H 3.381214 2.936677 5.318398 4.156162 3.786678 37 H 4.560060 4.568749 4.300786 5.513565 5.517196 38 H 3.949286 2.842456 4.895572 4.994728 4.151017 39 H 3.343303 1.079622 6.517532 3.859901 2.142461 40 H 2.146508 3.859155 8.637972 1.078886 3.402924 41 H 3.828914 2.159412 8.837448 3.391506 1.079593 42 H 3.353324 4.695456 7.065949 4.017547 5.210537 43 H 7.544096 8.250255 2.210294 8.889743 9.512439 44 H 5.393295 4.648490 8.085404 5.858483 5.160684 45 H 9.206262 9.448589 2.733140 10.574177 10.794235 46 H 7.338465 6.552879 2.660271 8.577172 7.901422 47 H 11.206780 11.074439 4.640910 12.568385 12.452184 48 H 9.750466 8.750901 4.615153 10.960828 10.063851 21 22 23 24 25 21 C 0.000000 22 C 6.794421 0.000000 23 C 4.761447 8.801053 0.000000 24 C 7.896500 2.531827 9.738159 0.000000 25 C 2.087154 7.657225 5.202265 8.122701 0.000000 26 C 8.912063 3.017857 11.033335 1.399102 9.211225 27 C 8.141730 3.764940 9.692260 1.398723 8.032205 28 C 9.995429 4.397587 12.129769 2.417553 10.092159 29 C 9.312738 4.943826 10.918451 2.418304 9.024338 30 C 10.181272 5.202190 12.082161 2.792497 10.010655 31 C 11.436558 6.605410 13.347083 4.219186 11.123996 32 H 4.767348 4.221306 4.829482 5.677520 5.908320 33 H 3.238306 3.781004 6.088313 4.662171 3.880042 34 H 2.642330 4.406380 5.187465 5.937624 4.126721 35 H 6.316114 4.846485 5.701579 4.826162 6.494174 36 H 5.972460 5.788610 4.296659 6.344203 6.424802 37 H 6.863820 4.692735 5.909573 5.329493 7.510080 38 H 3.744417 5.590451 5.040291 5.599652 3.221452 39 H 4.668045 7.182965 3.362981 7.318971 4.213245 40 H 4.590021 8.502954 2.156413 9.959692 5.817715 41 H 5.635130 9.354002 2.137026 9.740806 5.273947 42 H 1.077115 6.822415 4.895927 8.238581 3.143566 43 H 7.510388 1.076282 9.768414 2.937890 8.441072 44 H 3.128030 8.504433 5.727308 8.732707 1.077061 45 H 9.000470 2.719287 11.276697 2.156617 9.517852 46 H 7.565522 4.027278 8.792229 2.139469 7.354057 47 H 10.826340 5.055452 13.115520 3.397027 10.980790 48 H 9.686604 5.882196 11.069693 3.398080 9.185863 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782968 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798944 6.118283 8.060075 7.492686 8.367459 33 H 5.702914 5.016294 6.812744 6.247500 7.052016 34 H 6.926238 6.456368 8.163936 7.768371 8.540109 35 H 6.178323 4.575643 7.103819 5.757341 6.927434 36 H 7.654046 6.268890 8.694925 7.498409 8.630634 37 H 6.517153 5.458868 7.590523 6.699503 7.673560 38 H 6.893264 5.305079 7.759370 6.383456 7.540654 39 H 8.694854 6.926518 9.576438 7.997199 9.270024 40 H 11.122625 10.213088 12.353226 11.537696 12.547845 41 H 11.112819 9.388817 12.037330 10.458794 11.743688 42 H 9.189178 8.637812 10.351417 9.863900 10.662905 43 H 2.908257 4.307751 4.241245 5.305486 5.281394 44 H 9.824035 8.502771 10.603643 9.387241 10.406464 45 H 1.080626 3.393994 2.125354 3.863531 3.378827 46 H 3.383122 1.079588 3.861670 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764186 0.000000 33 H 8.370287 3.318742 0.000000 34 H 9.910104 2.561286 1.772633 0.000000 35 H 8.162883 3.051399 4.246080 4.686575 0.000000 36 H 9.899822 2.502468 4.719874 4.512884 1.770736 37 H 8.970885 2.478177 4.894820 4.821649 1.768291 38 H 8.713521 4.021779 2.544967 3.482257 3.454438 39 H 10.416532 4.278551 4.487977 4.651809 3.448761 40 H 13.901113 4.516160 6.118424 4.701613 6.455990 41 H 12.881667 5.766111 6.551622 6.204152 5.486878 42 H 11.964167 4.685930 3.630312 2.540546 6.708154 43 H 6.614304 5.154664 4.596286 5.166270 5.904617 44 H 11.432556 6.842591 4.767230 5.174700 7.102950 45 H 4.570281 6.834510 5.858935 6.894093 6.664665 46 H 4.584586 5.546183 4.578698 5.999425 3.685745 47 H 2.667728 8.937562 7.673796 8.976771 8.131335 48 H 2.667347 8.015278 6.767099 8.330918 5.952954 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061802 4.609107 2.381027 0.000000 40 H 4.977627 6.181693 5.966464 4.938707 0.000000 41 H 4.436650 6.201672 4.705752 2.493301 4.286134 42 H 6.206942 6.988946 4.556938 5.337554 4.233915 43 H 6.830299 5.665755 6.565539 8.234424 9.341187 44 H 7.102128 8.264603 3.738329 4.569027 6.585339 45 H 7.989590 6.769711 7.381946 9.192484 11.158728 46 H 5.410903 4.803093 4.450012 5.924879 9.460794 47 H 9.690190 8.521533 8.767037 10.624916 13.251738 48 H 7.718312 7.075671 6.509007 7.981453 11.877587 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392881 7.468911 0.000000 44 H 5.468211 4.156292 9.291960 0.000000 45 H 11.550368 9.158312 2.244307 10.207770 0.000000 46 H 8.378516 8.120791 4.776521 7.797259 4.282076 47 H 13.082083 11.137503 4.688811 11.499856 2.448289 48 H 10.402318 10.322783 6.323704 9.440762 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900766 0.0620321 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4011108785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3612947331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2328 2221. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000003523 -0.000001892 2 9 0.000000388 -0.000003327 -0.000000879 3 9 0.000000140 0.000000012 -0.000000514 4 8 -0.000000182 0.000001293 0.000000645 5 7 -0.000000554 -0.000001811 0.000003342 6 7 0.000000370 0.000000028 -0.000001212 7 7 -0.000000908 -0.000000342 0.000003549 8 7 -0.000001177 -0.000002796 0.000004783 9 7 -0.000000470 0.000004794 0.000000394 10 6 0.000000045 -0.000000292 -0.000000045 11 6 0.000000388 -0.000000610 -0.000001839 12 6 -0.000000179 -0.000001885 0.000001285 13 6 0.000000017 -0.000000218 -0.000000076 14 6 0.000000631 0.000001030 -0.000003114 15 6 0.000000652 -0.000000806 -0.000001856 16 6 0.000000150 -0.000001772 -0.000000475 17 6 -0.000000127 0.000001418 0.000000114 18 6 0.000000161 -0.000000757 -0.000001709 19 6 0.000000370 -0.000001696 -0.000000650 20 6 -0.000000141 0.000001509 0.000000008 21 6 -0.000000559 -0.000002510 0.000003707 22 6 0.000000551 -0.000002264 -0.000001632 23 6 0.000000035 -0.000000065 -0.000000415 24 6 0.000000210 0.000000481 -0.000000971 25 6 -0.000000915 0.000000061 0.000005606 26 6 0.000000107 -0.000000197 -0.000001014 27 6 -0.000000045 0.000002300 -0.000000552 28 6 0.000000092 0.000000891 -0.000000486 29 6 -0.000000362 0.000003403 -0.000000292 30 6 -0.000000264 0.000002722 -0.000000321 31 6 0.000000046 0.000003980 -0.000000047 32 1 0.000000631 -0.000001820 -0.000002381 33 1 -0.000000231 -0.000001607 0.000001642 34 1 0.000000050 -0.000003153 0.000000783 35 1 0.000000405 0.000002190 -0.000002564 36 1 0.000000598 0.000001339 -0.000003176 37 1 0.000000902 0.000000733 -0.000004417 38 1 -0.000000530 0.000001456 0.000001926 39 1 -0.000000265 0.000002615 0.000000462 40 1 0.000000407 -0.000002922 -0.000001026 41 1 -0.000000236 0.000002771 0.000000231 42 1 -0.000000318 -0.000004169 0.000003026 43 1 0.000000615 -0.000003385 -0.000001626 44 1 -0.000001360 0.000000391 0.000006197 45 1 0.000000416 -0.000001570 -0.000001352 46 1 -0.000000012 0.000002842 -0.000000522 47 1 0.000000184 0.000000395 -0.000000700 48 1 -0.000000311 0.000004847 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 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 0.000000353 RMS 0.000000077 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.27D-11 DEPred=-1.32D-11 R=-9.63D-01 Trust test=-9.63D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.35642266D-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: 0.29863 0.70137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 0.00000 0.00000 0.00000 0.00000 3.29429 R2 3.23202 0.00000 -0.00000 -0.00000 -0.00000 3.23202 R3 2.55487 -0.00000 -0.00000 -0.00000 -0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 0.00000 -0.00000 2.53267 R5 2.65776 -0.00000 -0.00000 0.00000 -0.00000 2.65776 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73092 0.00000 -0.00000 0.00000 -0.00000 2.73092 R9 2.53008 -0.00000 0.00000 -0.00000 0.00000 2.53008 R10 2.44767 -0.00000 0.00000 -0.00000 -0.00000 2.44767 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 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D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13392 -0.00000 -0.00000 -0.00000 -0.00000 -3.13392 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13459 -0.00000 0.00000 0.00000 0.00000 3.13459 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 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 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.011909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599749 2 9 0 -3.557551 -0.955304 1.729928 3 9 0 -6.923243 -0.957193 -1.512704 4 8 0 -0.782803 0.323097 -1.210244 5 7 0 -2.190551 1.985938 0.815599 6 7 0 1.565210 -1.041312 0.233668 7 7 0 -1.982723 2.729267 -0.292249 8 7 0 -3.806390 3.454607 0.811074 9 7 0 8.667096 0.760893 -1.745554 10 6 0 -1.503991 -0.181538 -0.113308 11 6 0 -0.863007 -1.542944 0.272746 12 6 0 -1.380971 0.814011 1.059726 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470676 -0.935645 15 6 0 0.493457 -1.360921 0.887023 16 6 0 -3.929609 -0.773156 0.442978 17 6 0 -3.407209 -0.213266 -1.795955 18 6 0 2.658375 -0.932554 1.061919 19 6 0 -5.260544 -0.969101 0.133825 20 6 0 -4.733946 -0.399380 -2.159470 21 6 0 -3.286354 2.421593 1.449611 22 6 0 2.399051 -1.179722 2.382775 23 6 0 -5.637134 -0.774505 -1.182899 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976780 3.597028 -0.247071 26 6 0 5.120960 -0.528558 1.253771 27 6 0 4.037078 -0.265634 -0.881592 28 6 0 6.333037 -0.185180 0.687663 29 6 0 5.244456 0.078364 -1.459401 30 6 0 6.401142 0.120770 -0.675782 31 6 0 7.651169 0.474080 -1.265736 32 1 0 -1.516320 -1.984648 1.025799 33 1 0 -0.338651 1.115816 1.145261 34 1 0 -1.705262 0.377018 1.998950 35 1 0 -0.101528 -2.047647 -1.677057 36 1 0 -1.756194 -2.607066 -1.386130 37 1 0 -0.393823 -3.444343 -0.632710 38 1 0 -1.026851 1.259204 -1.300689 39 1 0 -2.679463 0.074656 -2.539643 40 1 0 -5.971753 -1.258833 0.891606 41 1 0 -5.066909 -0.258249 -3.176691 42 1 0 -3.653780 1.967938 2.354802 43 1 0 3.073765 -1.158459 3.221043 44 1 0 -3.098794 4.356366 -1.001113 45 1 0 5.085993 -0.768524 2.306836 46 1 0 3.137363 -0.300019 -1.477277 47 1 0 7.227819 -0.154570 1.292065 48 1 0 5.298350 0.314839 -2.512181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941215 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075657 4.858871 7 N 5.852264 4.488356 6.283966 2.841158 1.350206 8 N 7.008606 4.511489 5.880366 4.799391 2.183562 9 N 9.328481 12.824442 15.686450 9.475169 11.222689 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583626 21 C 5.785899 3.399347 5.780870 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029160 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066796 5.110365 6.666147 25 C 6.972022 4.996954 6.157705 4.057075 2.083995 26 C 4.692373 8.702034 12.365271 6.453767 7.744216 27 C 4.963142 8.060650 11.000236 4.866813 6.836183 28 C 6.063411 9.975126 13.459813 7.382112 8.796685 29 C 6.277318 9.418897 12.211802 6.037369 8.005860 30 C 6.748412 10.301502 13.394091 7.206640 8.917413 31 C 8.171194 11.689848 14.646605 8.435506 10.172371 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236826 3.872039 7.397228 2.524694 2.072516 34 H 3.184696 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910274 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092617 5.111943 37 H 3.909469 4.667606 7.042274 3.831247 5.900320 38 H 5.131438 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648170 2.990831 5.848365 4.863904 2.123795 43 H 2.442501 6.799930 11.062957 6.058419 6.586837 44 H 7.925247 5.990232 6.566738 4.655621 3.121582 45 H 4.421345 8.664789 12.603422 6.928511 7.922055 46 H 4.892424 7.452344 10.082109 3.978352 6.234545 47 H 6.760322 10.823914 14.448650 8.405938 9.670289 48 H 7.097916 9.901300 12.328193 6.218965 8.363631 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927271 13.014618 0.000000 10 C 3.206181 2.955332 4.401940 10.344246 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578348 2.420361 3.594055 10.432453 1.543457 13 C 4.636146 3.281026 4.147212 11.760408 1.526419 14 C 2.980719 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074051 4.245546 12.877111 2.557947 17 C 5.434149 3.598443 4.517659 12.113644 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705574 14.159948 3.846170 20 C 6.768940 4.565541 4.953555 13.457544 3.829731 21 C 6.083412 2.197314 1.321092 12.484069 3.520770 22 C 2.309352 6.452588 7.902832 7.752256 4.739255 23 C 7.345176 5.140466 5.021249 14.397396 4.310279 24 C 2.448508 6.838682 8.751095 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077623 4.057655 26 C 3.734552 7.966550 9.785661 4.820137 6.773426 27 C 2.820569 6.749427 8.844507 4.820504 5.594710 28 C 4.865310 8.866008 10.773637 3.501919 7.877853 29 C 4.202024 7.785990 9.923300 3.501742 6.886294 30 C 5.056063 8.788660 10.840614 2.586256 7.930882 31 C 6.448529 9.942104 12.019665 1.159566 9.250669 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018094 2.715259 4.196050 9.465003 2.150613 34 H 3.977922 3.295398 3.911182 11.034241 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452003 6.765714 10.959804 2.750794 37 H 3.219158 6.383884 7.831069 10.051004 3.485419 38 H 3.790173 2.022802 4.123732 9.716936 1.926986 39 H 5.191714 3.547279 4.890944 11.394995 2.708223 40 H 7.568752 5.763576 5.187659 15.010989 4.704393 41 H 7.498583 5.172761 5.592537 13.845927 4.699424 42 H 6.386912 3.221634 2.148621 13.041237 3.915789 43 H 3.348711 7.281875 8.626984 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325494 4.891234 45 H 4.094918 8.304007 9.957240 5.620078 7.044824 46 H 2.438957 6.065983 8.218848 5.636973 4.839071 47 H 5.828521 9.780626 11.619435 3.483780 8.844224 48 H 4.828578 7.985711 10.188152 3.483552 7.229994 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901946 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544370 6.993956 5.289875 3.574060 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641931 8.275847 6.581943 4.716048 27 C 5.193732 5.855732 7.017955 5.293066 4.109124 28 C 7.334762 7.787344 9.377853 7.640412 5.960101 29 C 6.552105 7.126251 8.283896 6.557433 5.490832 30 C 7.512357 8.003365 9.385775 7.633686 6.287965 31 C 8.884060 9.332893 10.683611 8.931556 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773576 8.533619 6.910612 4.843366 46 H 4.539868 5.300263 6.186449 4.506428 3.702116 47 H 8.272126 8.666221 10.353245 8.623478 6.853537 48 H 7.012097 7.590851 8.540849 6.864709 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182198 6.836696 4.138299 4.804047 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525767 4.135536 7.347486 5.119589 4.766149 26 C 9.090105 9.062554 2.502867 10.451028 10.430056 27 C 8.091982 7.500413 2.474437 9.379324 8.864633 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407848 8.663118 3.750576 10.676637 10.014331 30 C 10.429533 9.877758 4.258802 11.740452 11.245535 31 C 11.772414 11.092398 5.685472 13.067283 12.448002 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381212 2.936679 5.318397 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842457 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695447 7.065954 4.017540 5.210528 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648488 8.085405 5.858485 5.160681 45 H 9.206252 9.448581 2.733140 10.574169 10.794228 46 H 7.338483 6.552900 2.660272 8.577188 7.901440 47 H 11.206775 11.074435 4.640910 12.568381 12.452182 48 H 9.750484 8.750921 4.615154 10.960843 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761440 8.801051 0.000000 24 C 7.896509 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202265 8.122709 0.000000 26 C 8.912052 3.017855 11.033332 1.399103 9.211209 27 C 8.141766 3.764941 9.692270 1.398723 8.032246 28 C 9.995425 4.397585 12.129769 2.417553 10.092151 29 C 9.312775 4.943827 10.918463 2.418304 9.024381 30 C 10.181290 5.202190 12.082167 2.792497 10.010673 31 C 11.436579 6.605410 13.347090 4.219186 11.124018 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.780999 6.088313 4.662178 3.880042 34 H 2.642331 4.406376 5.187464 5.937630 4.126722 35 H 6.316112 4.846486 5.701580 4.826160 6.494174 36 H 5.972455 5.788611 4.296659 6.344202 6.424801 37 H 6.863818 4.692739 5.909573 5.329490 7.510079 38 H 3.744416 5.590446 5.040293 5.599656 3.221452 39 H 4.668037 7.182964 3.362981 7.318975 4.213240 40 H 4.590018 8.502953 2.156412 9.959694 5.817717 41 H 5.635121 9.354001 2.137026 9.740810 5.273943 42 H 1.077115 6.822412 4.895918 8.238590 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504427 5.727308 8.732715 1.077061 45 H 9.000438 2.719284 11.276690 2.156617 9.517815 46 H 7.565579 4.027280 8.792245 2.139469 7.354123 47 H 10.826323 5.055450 13.115516 3.397027 10.980768 48 H 9.686658 5.882197 11.069709 3.398080 9.185927 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702902 5.016328 6.812739 6.247532 7.052030 34 H 6.926230 6.456391 8.163932 7.768395 8.540119 35 H 6.178330 4.575631 7.103824 5.757330 6.927431 36 H 7.654052 6.268880 8.694929 7.498399 8.630632 37 H 6.517165 5.458847 7.590531 6.699483 7.673554 38 H 6.893253 5.305106 7.759365 6.383484 7.540665 39 H 8.694852 6.926533 9.576439 7.997214 9.270032 40 H 11.122622 10.213098 12.353225 11.537706 12.547850 41 H 11.112818 9.388829 12.037331 10.458806 11.743696 42 H 9.189168 8.637846 10.351414 9.863935 10.662923 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824018 8.502814 10.603633 9.387286 10.406483 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318742 0.000000 34 H 9.910116 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482256 3.454438 39 H 10.416542 4.278552 4.487976 4.651808 3.448764 40 H 13.901119 4.516159 6.118425 4.701613 6.455989 41 H 12.881675 5.766113 6.551621 6.204151 5.486880 42 H 11.964187 4.685927 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596279 5.166265 5.904619 44 H 11.432580 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858905 6.894070 6.664679 46 H 4.584586 5.546181 4.578752 5.999462 3.685720 47 H 2.667728 8.937564 7.673780 8.976759 8.131344 48 H 2.667347 8.015277 6.767143 8.330951 5.952937 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061805 4.609110 2.381027 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337546 4.233909 43 H 6.830301 5.665760 6.565532 8.234422 9.341185 44 H 7.102126 8.264602 3.738329 4.569021 6.585342 45 H 7.989603 6.769736 7.381923 9.192477 11.158720 46 H 5.410884 4.803054 4.450061 5.924902 9.460809 47 H 9.690199 8.521548 8.767024 10.624913 13.251734 48 H 7.718296 7.075640 6.509048 7.981475 11.877601 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468207 4.156292 9.291952 0.000000 45 H 11.550362 9.158284 2.244301 10.207731 0.000000 46 H 8.378533 8.120842 4.776524 7.797327 4.282076 47 H 13.082081 11.137488 4.688807 11.499832 2.448288 48 H 10.402336 10.322833 6.323705 9.440831 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4008626729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3610465245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-125006.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55914957 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 0.000000723 -0.000003249 -0.000002090 2 9 0.000000409 -0.000003344 -0.000000783 3 9 0.000000112 0.000000011 -0.000000523 4 8 -0.000000239 0.000001395 0.000000633 5 7 -0.000000432 -0.000001686 0.000002833 6 7 0.000000308 0.000000152 -0.000001493 7 7 -0.000001013 -0.000000253 0.000003993 8 7 -0.000001110 -0.000002143 0.000004975 9 7 -0.000000407 0.000004821 0.000000373 10 6 0.000000003 -0.000000277 0.000000043 11 6 0.000000461 -0.000000609 -0.000001865 12 6 -0.000000183 -0.000001799 0.000001360 13 6 0.000000064 -0.000000212 -0.000000174 14 6 0.000000597 0.000001020 -0.000003087 15 6 0.000000294 -0.000001082 -0.000001623 16 6 0.000000252 -0.000001720 -0.000000572 17 6 -0.000000138 0.000001397 0.000000163 18 6 0.000000444 -0.000000679 -0.000001174 19 6 0.000000214 -0.000001708 -0.000000704 20 6 -0.000000096 0.000001501 0.000000041 21 6 -0.000000508 -0.000002924 0.000003728 22 6 0.000000493 -0.000002470 -0.000001679 23 6 0.000000113 -0.000000049 -0.000000414 24 6 0.000000184 0.000000492 -0.000000972 25 6 -0.000000873 -0.000000516 0.000005221 26 6 0.000000249 -0.000000198 -0.000001052 27 6 -0.000000045 0.000002332 -0.000000569 28 6 0.000000068 0.000000891 -0.000000659 29 6 -0.000000183 0.000003466 -0.000000267 30 6 -0.000000136 0.000002731 -0.000000223 31 6 -0.000000237 0.000003898 0.000000055 32 1 0.000000642 -0.000001813 -0.000002375 33 1 -0.000000261 -0.000001634 0.000001649 34 1 0.000000048 -0.000003164 0.000000790 35 1 0.000000415 0.000002200 -0.000002594 36 1 0.000000599 0.000001334 -0.000003186 37 1 0.000000913 0.000000716 -0.000004420 38 1 -0.000000503 0.000001423 0.000001899 39 1 -0.000000284 0.000002598 0.000000476 40 1 0.000000415 -0.000002917 -0.000001006 41 1 -0.000000235 0.000002761 0.000000246 42 1 -0.000000413 -0.000004216 0.000003130 43 1 0.000000570 -0.000003411 -0.000001726 44 1 -0.000001396 0.000000441 0.000006212 45 1 0.000000402 -0.000001620 -0.000001358 46 1 -0.000000087 0.000002879 -0.000000563 47 1 0.000000127 0.000000349 -0.000000736 48 1 -0.000000341 0.000004886 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 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 0.000000123 RMS 0.000000026 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 0.00D+00 DEPred=-3.01D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00272 0.00350 0.00379 0.00630 Eigenvalues --- 0.00849 0.00997 0.01327 0.01510 0.01603 Eigenvalues --- 0.01771 0.01875 0.01992 0.02124 0.02135 Eigenvalues --- 0.02181 0.02190 0.02209 0.02233 0.02237 Eigenvalues --- 0.02248 0.02255 0.02262 0.02286 0.02298 Eigenvalues --- 0.02309 0.02317 0.02321 0.02335 0.02519 Eigenvalues --- 0.02550 0.02793 0.02989 0.03272 0.04077 Eigenvalues --- 0.04917 0.05043 0.05246 0.05522 0.05666 Eigenvalues --- 0.05692 0.05747 0.06034 0.06594 0.06729 Eigenvalues --- 0.07541 0.08296 0.08569 0.09407 0.12481 Eigenvalues --- 0.14788 0.15166 0.15505 0.15910 0.15991 Eigenvalues --- 0.16002 0.16002 0.16008 0.16012 0.16023 Eigenvalues --- 0.16031 0.16083 0.16108 0.16569 0.17452 Eigenvalues --- 0.18173 0.20028 0.20674 0.21923 0.22190 Eigenvalues --- 0.22635 0.22861 0.23086 0.24016 0.24090 Eigenvalues --- 0.24273 0.24585 0.24768 0.24987 0.25057 Eigenvalues --- 0.25205 0.25891 0.26988 0.27094 0.27944 Eigenvalues --- 0.28722 0.29511 0.30020 0.30791 0.32667 Eigenvalues --- 0.33348 0.33649 0.34212 0.34703 0.34982 Eigenvalues --- 0.35033 0.35062 0.35347 0.35516 0.35817 Eigenvalues --- 0.35936 0.35953 0.35983 0.36023 0.36073 Eigenvalues --- 0.36159 0.36391 0.36522 0.36597 0.36810 Eigenvalues --- 0.37579 0.41445 0.42412 0.42756 0.43087 Eigenvalues --- 0.43807 0.44859 0.45756 0.46421 0.47046 Eigenvalues --- 0.47297 0.47603 0.48023 0.48226 0.48451 Eigenvalues --- 0.48972 0.49721 0.50478 0.51342 0.53006 Eigenvalues --- 0.53609 0.53816 0.56153 0.56963 0.61987 Eigenvalues --- 0.65507 0.66295 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.90275614D-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= 1.49782199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29429 -0.00000 0.00000 -0.00000 -0.00000 3.29429 R2 3.23202 -0.00000 0.00000 0.00000 0.00000 3.23202 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55487 R4 2.53267 0.00000 0.00000 0.00000 0.00000 2.53267 R5 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00000 0.00000 0.00000 0.00000 2.73092 R9 2.53008 0.00000 0.00000 -0.00000 -0.00000 2.53008 R10 2.44767 0.00000 0.00000 0.00000 0.00000 2.44767 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49650 0.00000 0.00000 0.00000 0.00000 2.49650 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 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 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 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 2.04013 -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 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 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 2.69605 0.00000 0.00000 0.00000 0.00000 2.69605 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 0.00000 -0.00000 -0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26840 0.00000 0.00000 0.00000 0.00000 2.26840 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79043 0.00000 0.00000 0.00000 0.00000 1.79043 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93898 -0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.94821 0.00000 0.00000 -0.00000 -0.00000 1.94821 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A19 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95425 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91709 0.00000 0.00000 -0.00000 -0.00000 1.91709 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 A44 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 0.00000 -0.00000 -0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11346 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08314 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00000 0.00000 -0.00000 -0.00000 2.00369 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A78 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13053 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88958 -0.00000 0.00000 -0.00000 -0.00000 -2.88958 D6 -0.81262 0.00000 0.00000 -0.00000 -0.00000 -0.81262 D7 1.30981 0.00000 0.00000 -0.00000 -0.00000 1.30981 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00000 -1.01142 D11 1.06434 0.00000 0.00000 0.00000 0.00000 1.06435 D12 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D13 1.97099 0.00000 0.00000 0.00000 0.00000 1.97099 D14 -2.23643 -0.00000 0.00000 0.00000 0.00000 -2.23642 D15 -0.16929 0.00000 0.00000 0.00000 0.00000 -0.16929 D16 -0.02083 0.00000 0.00000 0.00000 0.00000 -0.02083 D17 3.12723 -0.00000 0.00000 -0.00000 -0.00000 3.12723 D18 -3.01608 0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 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0.00000 0.00000 1.26332 D48 -3.04002 0.00000 0.00000 0.00000 0.00000 -3.04002 D49 0.10125 0.00000 0.00000 0.00000 0.00000 0.10125 D50 1.18376 0.00000 0.00000 0.00000 0.00000 1.18376 D51 -1.95815 0.00000 0.00000 0.00000 0.00000 -1.95815 D52 -0.93773 -0.00000 0.00000 0.00000 0.00000 -0.93772 D53 2.20355 -0.00000 0.00000 0.00000 0.00000 2.20355 D54 1.12644 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97296 0.00000 0.00000 -0.00000 -0.00000 -0.97296 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04235 -0.00000 0.00000 -0.00000 -0.00000 -1.04235 D58 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D59 1.04739 -0.00000 0.00000 -0.00000 -0.00000 1.04739 D60 -3.11336 0.00000 0.00000 -0.00000 -0.00000 -3.11336 D61 1.07043 0.00000 0.00000 -0.00000 -0.00000 1.07043 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00000 0.00001 0.00001 1.84481 D64 -1.29077 0.00000 0.00000 0.00001 0.00001 -1.29077 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87268 0.00000 0.00000 0.00001 0.00001 0.87269 D67 -0.18640 0.00000 0.00000 0.00001 0.00001 -0.18640 D68 2.96121 0.00000 0.00000 0.00001 0.00001 2.96122 D69 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13567 -0.00000 0.00000 -0.00000 -0.00000 -3.13567 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07018 0.00000 0.00000 0.00003 0.00003 -3.07015 D90 0.07111 0.00000 0.00000 0.00003 0.00003 0.07114 D91 0.07339 0.00000 0.00000 0.00003 0.00003 0.07343 D92 -3.06850 0.00000 0.00000 0.00003 0.00003 -3.06847 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 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 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D105 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13459 0.00000 0.00000 -0.00000 -0.00000 3.13459 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 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 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.194049D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7433 -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) 1.3402 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4064 -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) 1.4451 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3389 -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) 1.39 -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) 1.3803 -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) 89.3971 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8279 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9224 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5961 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.97 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9191 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5839 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6558 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2587 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6905 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5481 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0906 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5564 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6331 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0951 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6239 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2246 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.217 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5936 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9457 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4892 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9576 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7746 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3538 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.97 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.251 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5131 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9583 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5286 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8413 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5813 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1041 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9531 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7491 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5707 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8387 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.2999 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8606 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9065 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3494 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7424 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9977 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0268 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9745 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5941 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9256 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4803 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1114 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0925 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7959 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4201 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5995 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9804 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3487 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6909 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9593 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2499 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7484 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0017 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.445 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3554 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1995 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6988 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4302 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.871 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8032 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.648 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.548 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8116 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3035 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8842 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8379 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8097 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3523 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7728 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3082 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9189 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7431 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3636 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8933 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9635 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9875 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.049 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0134 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.024 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3246 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3659 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2853 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7902 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.561 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5598 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.0468 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4204 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.829 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9503 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9826 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4207 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9295 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1376 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.6995 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1937 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1769 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8087 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5619 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2651 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4127 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0372 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8623 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2202 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4775 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9776 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4128 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8446 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0169 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4438 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1342 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1123 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6516 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.7705 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0097 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.5296 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.1075 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.795 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.5038 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0624 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9962 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7049 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8536 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7596 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0585 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.383 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1804 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8014 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8245 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1937 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7277 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2541 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5402 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7465 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7269 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.7221 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.9913 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0108 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3821 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3312 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6493 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.6996 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9554 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3435 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.0015 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6797 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6652 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3216 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8365 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6609 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1461 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9384 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4331 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0445 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5841 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.666 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1719 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1442 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6937 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0501 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9441 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6715 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3226 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2066 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8768 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9028 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0138 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9067 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.0762 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.207 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8102 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9842 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0396 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1475 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7971 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.891 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0531 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1147 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9412 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8854 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4228 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1316 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5602 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9336 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0265 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.083 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9901 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0975 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9314 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5985 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2353 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0013 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9645 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9069 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0588 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0136 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9047 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8481 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0701 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0343 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9524 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9998 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746741 -1.564376 2.599749 2 9 0 -3.557551 -0.955304 1.729928 3 9 0 -6.923243 -0.957193 -1.512704 4 8 0 -0.782803 0.323097 -1.210244 5 7 0 -2.190551 1.985938 0.815599 6 7 0 1.565210 -1.041312 0.233668 7 7 0 -1.982723 2.729267 -0.292249 8 7 0 -3.806390 3.454607 0.811074 9 7 0 8.667096 0.760893 -1.745554 10 6 0 -1.503991 -0.181538 -0.113308 11 6 0 -0.863007 -1.542944 0.272746 12 6 0 -1.380971 0.814011 1.059726 13 6 0 -2.968602 -0.394067 -0.487073 14 6 0 -0.774514 -2.470676 -0.935645 15 6 0 0.493457 -1.360921 0.887023 16 6 0 -3.929609 -0.773156 0.442978 17 6 0 -3.407209 -0.213266 -1.795955 18 6 0 2.658375 -0.932554 1.061919 19 6 0 -5.260544 -0.969101 0.133825 20 6 0 -4.733946 -0.399380 -2.159470 21 6 0 -3.286354 2.421593 1.449611 22 6 0 2.399051 -1.179722 2.382775 23 6 0 -5.637134 -0.774505 -1.182899 24 6 0 3.955787 -0.572924 0.480536 25 6 0 -2.976780 3.597028 -0.247071 26 6 0 5.120960 -0.528558 1.253771 27 6 0 4.037078 -0.265634 -0.881592 28 6 0 6.333037 -0.185180 0.687663 29 6 0 5.244456 0.078364 -1.459401 30 6 0 6.401142 0.120770 -0.675782 31 6 0 7.651169 0.474080 -1.265736 32 1 0 -1.516320 -1.984648 1.025799 33 1 0 -0.338651 1.115816 1.145261 34 1 0 -1.705262 0.377018 1.998950 35 1 0 -0.101528 -2.047647 -1.677057 36 1 0 -1.756194 -2.607066 -1.386130 37 1 0 -0.393823 -3.444343 -0.632710 38 1 0 -1.026851 1.259204 -1.300689 39 1 0 -2.679463 0.074656 -2.539643 40 1 0 -5.971753 -1.258833 0.891606 41 1 0 -5.066909 -0.258249 -3.176691 42 1 0 -3.653780 1.967938 2.354802 43 1 0 3.073765 -1.158459 3.221043 44 1 0 -3.098794 4.356366 -1.001113 45 1 0 5.085993 -0.768524 2.306836 46 1 0 3.137363 -0.300019 -1.477277 47 1 0 7.227819 -0.154570 1.292065 48 1 0 5.298350 0.314839 -2.512181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433339 0.000000 3 F 8.724081 4.673601 0.000000 4 O 4.518640 4.240065 6.279779 0.000000 5 N 4.941215 3.369806 6.039982 2.975035 0.000000 6 N 2.557699 5.337497 8.666644 3.075657 4.858871 7 N 5.852264 4.488356 6.283966 2.841158 1.350206 8 N 7.008606 4.511489 5.880366 4.799391 2.183562 9 N 9.328481 12.824442 15.686450 9.475169 11.222689 10 C 3.786649 2.865893 5.650508 1.406427 2.456051 11 C 2.829609 3.119177 6.344871 2.384911 3.809208 12 C 3.543382 2.883947 6.361709 2.398242 1.445140 13 C 4.970097 2.361554 4.124101 2.411435 2.822542 14 C 3.954062 4.140885 6.358498 2.807248 4.993338 15 C 1.743265 4.157606 7.805711 2.977128 4.290742 16 C 5.210177 1.351978 3.580559 3.719853 3.282647 17 C 6.197016 3.606254 3.605018 2.741942 3.624495 18 C 2.533469 6.251759 9.921527 4.310580 5.664835 19 C 6.520937 2.334078 2.340035 4.850408 4.315313 20 C 7.351551 4.101265 2.349997 4.127290 4.583626 21 C 5.785899 3.399347 5.780870 4.212633 1.338862 22 C 1.710311 5.996473 10.105911 5.029160 5.791537 23 C 7.462317 3.583561 1.340232 4.976947 4.846955 24 C 3.971400 7.626103 11.066796 5.110365 6.666147 25 C 6.972022 4.996954 6.157705 4.057075 2.083995 26 C 4.692373 8.702034 12.365271 6.453767 7.744216 27 C 4.963142 8.060650 11.000236 4.866813 6.836183 28 C 6.063411 9.975126 13.459813 7.382112 8.796685 29 C 6.277318 9.418897 12.211802 6.037369 8.005860 30 C 6.748412 10.301502 13.394091 7.206640 8.917413 31 C 8.171194 11.689848 14.646605 8.435506 10.172371 32 H 2.788439 2.392064 6.060897 3.296001 4.032905 33 H 3.236826 3.872039 7.397228 2.524694 2.072516 34 H 3.184696 2.297484 6.429554 3.339576 2.055346 35 H 4.386819 4.974420 6.910274 2.510474 5.181425 36 H 4.820697 3.960180 5.425541 3.092617 5.111943 37 H 3.909469 4.667606 7.042274 3.831247 5.900320 38 H 5.131438 4.526934 6.302761 0.971616 2.522105 39 H 6.390512 4.478960 4.486533 2.329451 3.892259 40 H 6.938967 2.573574 2.603272 5.817686 4.983151 41 H 8.298900 5.180632 2.589083 4.749572 5.408159 42 H 5.648170 2.990831 5.848365 4.863904 2.123795 43 H 2.442501 6.799930 11.062957 6.058419 6.586837 44 H 7.925247 5.990232 6.566738 4.655621 3.121582 45 H 4.421345 8.664789 12.603422 6.928511 7.922055 46 H 4.892424 7.452344 10.082109 3.978352 6.234545 47 H 6.760322 10.823914 14.448650 8.405938 9.670289 48 H 7.097916 9.901300 12.328193 6.218965 8.363631 6 7 8 9 10 6 N 0.000000 7 N 5.204007 0.000000 8 N 7.028568 2.251488 0.000000 9 N 7.589602 10.927271 13.014618 0.000000 10 C 3.206181 2.955332 4.401940 10.344246 0.000000 11 C 2.479799 4.452501 5.824845 10.010199 1.553488 12 C 3.578348 2.420361 3.594055 10.432453 1.543457 13 C 4.636146 3.281026 4.147212 11.760408 1.526419 14 C 2.980719 5.377093 6.881299 10.012142 2.539395 15 C 1.295252 4.924611 6.456297 8.845391 2.526145 16 C 5.505339 4.074051 4.245546 12.877111 2.557947 17 C 5.434149 3.598443 4.517659 12.113644 2.540579 18 C 1.375804 6.064858 7.816860 6.845027 4.389815 19 C 6.826867 4.960199 4.705574 14.159948 3.846170 20 C 6.768940 4.565541 4.953555 13.457544 3.829731 21 C 6.083412 2.197314 1.321092 12.484069 3.520770 22 C 2.309352 6.452588 7.902832 7.752256 4.739255 23 C 7.345176 5.140466 5.021249 14.397396 4.310279 24 C 2.448508 6.838682 8.751095 5.378752 5.505907 25 C 6.509607 1.320303 1.352112 12.077623 4.057655 26 C 3.734552 7.966550 9.785661 4.820137 6.773426 27 C 2.820569 6.749427 8.844507 4.820504 5.594710 28 C 4.865310 8.866008 10.773637 3.501919 7.877853 29 C 4.202024 7.785990 9.923300 3.501742 6.886294 30 C 5.056063 8.788660 10.840614 2.586256 7.930882 31 C 6.448529 9.942104 12.019665 1.159566 9.250669 32 H 3.318612 4.916887 5.905593 10.905061 2.132820 33 H 3.018094 2.715259 4.196050 9.465003 2.150613 34 H 3.977922 3.295398 3.911182 11.034241 2.194112 35 H 2.727929 5.317471 7.084603 9.207680 2.809729 36 H 4.013360 5.452003 6.765714 10.959804 2.750794 37 H 3.219158 6.383884 7.831069 10.051004 3.485419 38 H 3.790173 2.022802 4.123732 9.716936 1.926986 39 H 5.191714 3.547279 4.890944 11.394995 2.708223 40 H 7.568752 5.763576 5.187659 15.010989 4.704393 41 H 7.498583 5.172761 5.592537 13.845927 4.699424 42 H 6.386912 3.221634 2.148621 13.041237 3.915789 43 H 3.348711 7.281875 8.626984 7.722458 5.747010 44 H 7.239651 2.096558 2.144267 12.325494 4.891234 45 H 4.094918 8.304007 9.957240 5.620078 7.044824 46 H 2.438957 6.065983 8.218848 5.636973 4.839071 47 H 5.828521 9.780626 11.619435 3.483780 8.844224 48 H 4.828578 7.985711 10.188152 3.483552 7.229994 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516102 2.524403 0.000000 14 C 1.526017 3.890818 3.054102 0.000000 15 C 1.500155 2.876393 3.848221 2.482222 0.000000 16 C 3.166323 3.065132 1.390050 3.838854 4.483990 17 C 3.538435 3.649089 1.392206 3.573109 4.871414 18 C 3.659987 4.400774 5.861076 4.259203 2.213810 19 C 4.436995 4.368967 2.443190 4.850047 5.816302 20 C 4.712492 4.803954 2.431744 4.633046 6.126290 21 C 4.793242 2.523255 3.432150 5.994421 5.376885 22 C 3.901946 4.473701 6.137181 4.769695 2.429279 23 C 5.049919 5.066327 2.783876 5.155890 6.497123 24 C 4.919847 5.544370 6.993956 5.289875 3.574060 25 C 5.581895 3.464031 3.998314 6.491621 6.157108 26 C 6.148109 6.641931 8.275847 6.581943 4.716048 27 C 5.193732 5.855732 7.017955 5.293066 4.109124 28 C 7.334762 7.787344 9.377853 7.640412 5.960101 29 C 6.552105 7.126251 8.283896 6.557433 5.490832 30 C 7.512357 8.003365 9.385775 7.633686 6.287965 31 C 8.884060 9.332893 10.683611 8.931556 7.696392 32 H 1.090417 2.802135 2.632081 2.152618 2.108909 33 H 2.846969 1.088500 3.443966 4.169301 2.625513 34 H 2.715774 1.085481 2.893253 4.193745 3.015158 35 H 2.153209 4.161255 3.517172 1.086993 2.720314 36 H 2.163795 4.222176 2.678731 1.088685 3.432351 37 H 2.157615 4.687470 3.994356 1.088450 2.727178 38 H 3.217853 2.427994 2.676878 3.756187 3.736641 39 H 3.718289 3.897202 2.125170 3.560948 4.885729 40 H 5.153929 5.039863 3.415770 5.640807 6.466018 41 H 5.587651 5.716914 3.413998 5.323699 6.974764 42 H 4.944659 2.859096 3.758296 6.230449 5.516815 43 H 4.933402 5.329784 7.130541 5.814569 3.485201 44 H 6.436095 4.443676 4.779938 7.212147 7.011184 45 H 6.334655 6.773576 8.533619 6.910612 4.843366 46 H 4.539868 5.300263 6.186449 4.506428 3.702116 47 H 8.272126 8.666221 10.353245 8.623478 6.853537 48 H 7.012097 7.590851 8.540849 6.864709 6.119620 16 17 18 19 20 16 C 0.000000 17 C 2.366263 0.000000 18 C 6.618915 6.743599 0.000000 19 C 1.380347 2.780321 7.973204 0.000000 20 C 2.749437 1.388169 8.081338 2.420969 0.000000 21 C 3.410793 4.182198 6.836696 4.138299 4.804047 22 C 6.631746 7.218620 1.368577 7.985709 8.492383 23 C 2.357778 2.379788 8.595328 1.383275 1.382085 24 C 7.888028 7.715275 1.466499 9.231356 9.083568 25 C 4.525767 4.135536 7.347486 5.119589 4.766149 26 C 9.090105 9.062554 2.502867 10.451028 10.430056 27 C 8.091982 7.500413 2.474437 9.379324 8.864633 28 C 10.282387 10.051941 3.768524 11.633245 11.429355 29 C 9.407848 8.663118 3.750576 10.676637 10.014331 30 C 10.429533 9.877758 4.258802 11.740452 11.245535 31 C 11.772414 11.092398 5.685472 13.067283 12.448002 32 H 2.762491 3.830868 4.305379 3.980725 4.797096 33 H 4.117814 4.453454 3.631107 5.440120 5.704005 34 H 2.948164 4.200757 4.651272 4.234473 5.202709 35 H 4.557750 3.782408 4.045057 5.572971 4.940526 36 H 3.381212 2.936679 5.318397 4.156160 3.786679 37 H 4.560058 4.568751 4.300786 5.513563 5.517197 38 H 3.949287 2.842457 4.895571 4.994730 4.151018 39 H 3.343303 1.079622 6.517533 3.859901 2.142461 40 H 2.146508 3.859155 8.637973 1.078886 3.402924 41 H 3.828914 2.159412 8.837449 3.391507 1.079593 42 H 3.353319 4.695447 7.065954 4.017540 5.210528 43 H 7.544094 8.250253 2.210294 8.889740 9.512437 44 H 5.393297 4.648488 8.085405 5.858485 5.160681 45 H 9.206252 9.448581 2.733140 10.574169 10.794228 46 H 7.338483 6.552900 2.660272 8.577188 7.901440 47 H 11.206775 11.074435 4.640910 12.568381 12.452182 48 H 9.750484 8.750921 4.615154 10.960843 10.063869 21 22 23 24 25 21 C 0.000000 22 C 6.794417 0.000000 23 C 4.761440 8.801051 0.000000 24 C 7.896509 2.531827 9.738161 0.000000 25 C 2.087154 7.657219 5.202265 8.122709 0.000000 26 C 8.912052 3.017855 11.033332 1.399103 9.211209 27 C 8.141766 3.764941 9.692270 1.398723 8.032246 28 C 9.995425 4.397585 12.129769 2.417553 10.092151 29 C 9.312775 4.943827 10.918463 2.418304 9.024381 30 C 10.181290 5.202190 12.082167 2.792497 10.010673 31 C 11.436579 6.605410 13.347090 4.219186 11.124018 32 H 4.767347 4.221306 4.829482 5.677520 5.908320 33 H 3.238307 3.780999 6.088313 4.662178 3.880042 34 H 2.642331 4.406376 5.187464 5.937630 4.126722 35 H 6.316112 4.846486 5.701580 4.826160 6.494174 36 H 5.972455 5.788611 4.296659 6.344202 6.424801 37 H 6.863818 4.692739 5.909573 5.329490 7.510079 38 H 3.744416 5.590446 5.040293 5.599656 3.221452 39 H 4.668037 7.182964 3.362981 7.318975 4.213240 40 H 4.590018 8.502953 2.156412 9.959694 5.817717 41 H 5.635121 9.354001 2.137026 9.740810 5.273943 42 H 1.077115 6.822412 4.895918 8.238590 3.143566 43 H 7.510383 1.076282 9.768412 2.937890 8.441064 44 H 3.128030 8.504427 5.727308 8.732715 1.077061 45 H 9.000438 2.719284 11.276690 2.156617 9.517815 46 H 7.565579 4.027280 8.792245 2.139469 7.354123 47 H 10.826323 5.055450 13.115516 3.397027 10.980768 48 H 9.686658 5.882197 11.069709 3.398080 9.185927 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782967 1.382013 2.421642 0.000000 30 C 2.404926 2.404260 1.399009 1.397777 0.000000 31 C 3.708795 3.708962 2.447012 2.446705 1.426689 32 H 6.798945 6.118282 8.060076 7.492685 8.367459 33 H 5.702902 5.016328 6.812739 6.247532 7.052030 34 H 6.926230 6.456391 8.163932 7.768395 8.540119 35 H 6.178330 4.575631 7.103824 5.757330 6.927431 36 H 7.654052 6.268880 8.694929 7.498399 8.630632 37 H 6.517165 5.458847 7.590531 6.699483 7.673554 38 H 6.893253 5.305106 7.759365 6.383484 7.540665 39 H 8.694852 6.926533 9.576439 7.997214 9.270032 40 H 11.122622 10.213098 12.353225 11.537706 12.547850 41 H 11.112818 9.388829 12.037331 10.458806 11.743696 42 H 9.189168 8.637846 10.351414 9.863935 10.662923 43 H 2.908254 4.307752 4.241243 5.305487 5.281393 44 H 9.824018 8.502814 10.603633 9.387286 10.406483 45 H 1.080626 3.393994 2.125353 3.863531 3.378827 46 H 3.383122 1.079588 3.861669 2.140873 3.386992 47 H 2.140138 3.862376 1.080219 3.399787 2.152122 48 H 3.863312 2.141629 3.399941 1.080357 2.150855 31 32 33 34 35 31 C 0.000000 32 H 9.764187 0.000000 33 H 8.370303 3.318742 0.000000 34 H 9.910116 2.561287 1.772633 0.000000 35 H 8.162880 3.051399 4.246081 4.686576 0.000000 36 H 9.899820 2.502468 4.719874 4.512884 1.770736 37 H 8.970878 2.478177 4.894821 4.821650 1.768291 38 H 8.713535 4.021779 2.544966 3.482256 3.454438 39 H 10.416542 4.278552 4.487976 4.651808 3.448764 40 H 13.901119 4.516159 6.118425 4.701613 6.455989 41 H 12.881675 5.766113 6.551621 6.204151 5.486880 42 H 11.964187 4.685927 3.630314 2.540547 6.708152 43 H 6.614303 5.154664 4.596279 5.166265 5.904619 44 H 11.432580 6.842591 4.767229 5.174700 7.102950 45 H 4.570281 6.834512 5.858905 6.894070 6.664679 46 H 4.584586 5.546181 4.578752 5.999462 3.685720 47 H 2.667728 8.937564 7.673780 8.976759 8.131344 48 H 2.667347 8.015277 6.767143 8.330951 5.952937 36 37 38 39 40 36 H 0.000000 37 H 1.767690 0.000000 38 H 3.935389 4.792732 0.000000 39 H 3.061805 4.609110 2.381027 0.000000 40 H 4.977625 6.181690 5.966466 4.938707 0.000000 41 H 4.436652 6.201674 4.705753 2.493301 4.286134 42 H 6.206936 6.988943 4.556936 5.337546 4.233909 43 H 6.830301 5.665760 6.565532 8.234422 9.341185 44 H 7.102126 8.264602 3.738329 4.569021 6.585342 45 H 7.989603 6.769736 7.381923 9.192477 11.158720 46 H 5.410884 4.803054 4.450061 5.924902 9.460809 47 H 9.690199 8.521548 8.767024 10.624913 13.251734 48 H 7.718296 7.075640 6.509048 7.981475 11.877601 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392879 7.468908 0.000000 44 H 5.468207 4.156292 9.291952 0.000000 45 H 11.550362 9.158284 2.244301 10.207731 0.000000 46 H 8.378533 8.120842 4.776524 7.797327 4.282076 47 H 13.082081 11.137488 4.688807 11.499832 2.448288 48 H 10.402336 10.322833 6.323705 9.440831 4.943855 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473650 4.291327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900771 0.0620319 0.0603203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30187 -24.91752 -24.90634 -19.32179 -14.58144 Alpha occ. eigenvalues -- -14.51919 -14.48881 -14.48708 -14.48132 -10.41113 Alpha occ. eigenvalues -- -10.40732 -10.39584 -10.38450 -10.38389 -10.36577 Alpha occ. eigenvalues -- -10.36426 -10.35821 -10.35810 -10.35743 -10.34879 Alpha occ. eigenvalues -- -10.34298 -10.33838 -10.33603 -10.33516 -10.33228 Alpha occ. eigenvalues -- -10.32915 -10.32821 -10.32784 -10.32394 -10.32209 Alpha occ. eigenvalues -- -10.29892 -8.08943 -6.02611 -6.02268 -6.02013 Alpha occ. eigenvalues -- -1.27588 -1.26836 -1.12756 -1.07202 -1.00705 Alpha occ. eigenvalues -- -0.94554 -0.94268 -0.90853 -0.90674 -0.88317 Alpha occ. eigenvalues -- -0.85352 -0.83440 -0.82493 -0.79831 -0.79149 Alpha occ. eigenvalues -- -0.79091 -0.77104 -0.75320 -0.69738 -0.68057 Alpha occ. eigenvalues -- -0.66309 -0.66206 -0.66101 -0.64910 -0.62971 Alpha occ. eigenvalues -- -0.62242 -0.60983 -0.58968 -0.58151 -0.56932 Alpha occ. eigenvalues -- -0.56381 -0.55853 -0.54289 -0.53809 -0.51991 Alpha occ. eigenvalues -- -0.51650 -0.50750 -0.49883 -0.49411 -0.49141 Alpha occ. eigenvalues -- -0.48434 -0.47779 -0.47028 -0.46731 -0.46073 Alpha occ. eigenvalues -- -0.45590 -0.45424 -0.45229 -0.44986 -0.44288 Alpha occ. eigenvalues -- -0.43287 -0.42216 -0.42033 -0.41142 -0.40935 Alpha occ. eigenvalues -- -0.39559 -0.39392 -0.38792 -0.38488 -0.38105 Alpha occ. eigenvalues -- -0.37963 -0.37799 -0.37484 -0.37099 -0.36497 Alpha occ. eigenvalues -- -0.35303 -0.34600 -0.32119 -0.31328 -0.31121 Alpha occ. eigenvalues -- -0.30826 -0.29862 -0.29392 -0.28966 -0.28572 Alpha occ. eigenvalues -- -0.27827 -0.26476 -0.24216 Alpha virt. eigenvalues -- -0.05810 -0.02302 -0.00977 -0.00668 0.00124 Alpha virt. eigenvalues -- 0.00649 0.02155 0.04220 0.04589 0.05287 Alpha virt. eigenvalues -- 0.09067 0.09561 0.10690 0.11520 0.11759 Alpha virt. eigenvalues -- 0.13045 0.13374 0.13902 0.14666 0.15320 Alpha virt. eigenvalues -- 0.15572 0.15855 0.16121 0.16536 0.17330 Alpha virt. eigenvalues -- 0.18016 0.18104 0.18348 0.19271 0.19317 Alpha virt. eigenvalues -- 0.19743 0.20519 0.21198 0.21745 0.22004 Alpha virt. eigenvalues -- 0.22619 0.22928 0.23305 0.24476 0.25423 Alpha virt. eigenvalues -- 0.26052 0.26422 0.26918 0.27905 0.28459 Alpha virt. eigenvalues -- 0.29949 0.30868 0.31174 0.31468 0.33253 Alpha virt. eigenvalues -- 0.33907 0.34306 0.35117 0.36256 0.37698 Alpha virt. eigenvalues -- 0.38692 0.39014 0.39733 0.41128 0.41313 Alpha virt. eigenvalues -- 0.44290 0.44629 0.44819 0.46204 0.49014 Alpha virt. eigenvalues -- 0.49604 0.50589 0.50769 0.51517 0.52459 Alpha virt. eigenvalues -- 0.52572 0.52685 0.53041 0.53727 0.54590 Alpha virt. eigenvalues -- 0.54776 0.55317 0.55525 0.55874 0.56875 Alpha virt. eigenvalues -- 0.57121 0.57871 0.58405 0.58987 0.59061 Alpha virt. eigenvalues -- 0.59130 0.59624 0.60125 0.60420 0.60958 Alpha virt. eigenvalues -- 0.61784 0.61861 0.62691 0.62900 0.63852 Alpha virt. eigenvalues -- 0.64227 0.65387 0.65953 0.66266 0.66594 Alpha virt. eigenvalues -- 0.66739 0.66978 0.67216 0.67657 0.68566 Alpha virt. eigenvalues -- 0.69415 0.70715 0.71738 0.72666 0.73408 Alpha virt. eigenvalues -- 0.73584 0.74355 0.75234 0.75778 0.76607 Alpha virt. eigenvalues -- 0.77432 0.78055 0.78956 0.79134 0.79518 Alpha virt. eigenvalues -- 0.79751 0.80107 0.80744 0.81453 0.81515 Alpha virt. eigenvalues -- 0.82715 0.83054 0.83431 0.83769 0.84082 Alpha virt. eigenvalues -- 0.84539 0.84807 0.85155 0.86328 0.86994 Alpha virt. eigenvalues -- 0.87543 0.87654 0.88521 0.88683 0.89105 Alpha virt. eigenvalues -- 0.89347 0.90414 0.90802 0.91120 0.91837 Alpha virt. eigenvalues -- 0.92762 0.94228 0.94448 0.95473 0.96196 Alpha virt. eigenvalues -- 0.96460 0.97264 0.98350 0.98475 0.99561 Alpha virt. eigenvalues -- 1.00478 1.00900 1.01444 1.02356 1.03069 Alpha virt. eigenvalues -- 1.04686 1.05004 1.06018 1.07717 1.09818 Alpha virt. eigenvalues -- 1.10536 1.12345 1.13005 1.14081 1.15018 Alpha virt. eigenvalues -- 1.15952 1.16587 1.17671 1.17818 1.18442 Alpha virt. eigenvalues -- 1.19580 1.20238 1.21799 1.22509 1.22986 Alpha virt. eigenvalues -- 1.23804 1.24182 1.25849 1.26083 1.27599 Alpha virt. eigenvalues -- 1.28427 1.29399 1.30983 1.31364 1.31907 Alpha virt. eigenvalues -- 1.32823 1.33383 1.34892 1.35661 1.36446 Alpha virt. eigenvalues -- 1.37002 1.37551 1.37637 1.38052 1.38642 Alpha virt. eigenvalues -- 1.38881 1.39319 1.39805 1.40501 1.41956 Alpha virt. eigenvalues -- 1.43726 1.43921 1.44216 1.45310 1.45883 Alpha virt. eigenvalues -- 1.47033 1.48324 1.49053 1.50090 1.50371 Alpha virt. eigenvalues -- 1.52001 1.52320 1.52910 1.54124 1.54801 Alpha virt. eigenvalues -- 1.57960 1.59652 1.61867 1.62326 1.63324 Alpha virt. eigenvalues -- 1.64641 1.66003 1.67867 1.69089 1.70690 Alpha virt. eigenvalues -- 1.72543 1.73836 1.75061 1.75167 1.75588 Alpha virt. eigenvalues -- 1.76680 1.77115 1.77388 1.78674 1.79990 Alpha virt. eigenvalues -- 1.80442 1.80888 1.81485 1.81714 1.82596 Alpha virt. eigenvalues -- 1.83196 1.83451 1.85122 1.86015 1.86300 Alpha virt. eigenvalues -- 1.87609 1.88735 1.89544 1.90208 1.91748 Alpha virt. eigenvalues -- 1.91948 1.92727 1.93028 1.93355 1.93550 Alpha virt. eigenvalues -- 1.93688 1.94387 1.95826 1.96119 1.96665 Alpha virt. eigenvalues -- 1.97026 1.97952 1.98392 1.99388 2.00349 Alpha virt. eigenvalues -- 2.00946 2.01389 2.02562 2.04341 2.05521 Alpha virt. eigenvalues -- 2.05628 2.05953 2.06641 2.06918 2.08292 Alpha virt. eigenvalues -- 2.09259 2.10071 2.10704 2.11351 2.12423 Alpha virt. eigenvalues -- 2.12861 2.13191 2.15261 2.15713 2.16507 Alpha virt. eigenvalues -- 2.18640 2.19243 2.21094 2.21996 2.22841 Alpha virt. eigenvalues -- 2.23931 2.24787 2.25021 2.25651 2.26063 Alpha virt. eigenvalues -- 2.26968 2.27626 2.27850 2.28881 2.29020 Alpha virt. eigenvalues -- 2.29921 2.31118 2.31246 2.33221 2.33419 Alpha virt. eigenvalues -- 2.35328 2.35572 2.36015 2.37352 2.38115 Alpha virt. eigenvalues -- 2.38996 2.40162 2.40484 2.41038 2.41574 Alpha virt. eigenvalues -- 2.42013 2.44231 2.45082 2.45465 2.46896 Alpha virt. eigenvalues -- 2.47658 2.48790 2.49134 2.49776 2.50397 Alpha virt. eigenvalues -- 2.50732 2.52729 2.53626 2.53929 2.55688 Alpha virt. eigenvalues -- 2.56665 2.57282 2.57927 2.58345 2.58368 Alpha virt. eigenvalues -- 2.59037 2.59504 2.60007 2.61043 2.61632 Alpha virt. eigenvalues -- 2.62141 2.64019 2.64184 2.65550 2.65969 Alpha virt. eigenvalues -- 2.67477 2.68526 2.68625 2.69094 2.69984 Alpha virt. eigenvalues -- 2.72209 2.73188 2.74754 2.76022 2.76329 Alpha virt. eigenvalues -- 2.76755 2.78060 2.79433 2.80006 2.82117 Alpha virt. eigenvalues -- 2.83164 2.83379 2.84153 2.86344 2.89134 Alpha virt. eigenvalues -- 2.89882 2.91556 2.91837 2.93228 2.94801 Alpha virt. eigenvalues -- 2.97564 2.97942 3.01534 3.04861 3.05179 Alpha virt. eigenvalues -- 3.05957 3.06740 3.09025 3.10294 3.12312 Alpha virt. eigenvalues -- 3.13962 3.18017 3.19084 3.19172 3.19559 Alpha virt. eigenvalues -- 3.24230 3.25936 3.26426 3.30796 3.31881 Alpha virt. eigenvalues -- 3.35600 3.36334 3.38757 3.40049 3.45784 Alpha virt. eigenvalues -- 3.46547 3.47268 3.47759 3.49960 3.51955 Alpha virt. eigenvalues -- 3.53540 3.56051 3.57139 3.77823 3.81231 Alpha virt. eigenvalues -- 3.83341 3.95576 4.02712 4.05348 4.07614 Alpha virt. eigenvalues -- 4.08727 4.09547 4.13365 4.14287 4.14891 Alpha virt. eigenvalues -- 4.17436 4.18271 4.22936 4.27784 4.31892 Alpha virt. eigenvalues -- 4.35686 4.36604 4.40845 4.41396 4.42714 Alpha virt. eigenvalues -- 4.43353 4.47914 4.51272 4.59870 4.62809 Alpha virt. eigenvalues -- 4.63276 4.75351 4.85968 4.89871 5.32039 Alpha virt. eigenvalues -- 5.76462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341344 -0.000095 -0.000000 0.000052 0.000107 -0.087211 2 F -0.000095 9.112573 -0.000001 0.000017 -0.001453 -0.000001 3 F -0.000000 -0.000001 9.093321 0.000000 -0.000000 -0.000000 4 O 0.000052 0.000017 0.000000 8.223092 -0.005303 0.003227 5 N 0.000107 -0.001453 -0.000000 -0.005303 6.746098 0.000010 6 N -0.087211 -0.000001 -0.000000 0.003227 0.000010 6.893205 7 N -0.000002 -0.000006 -0.000000 -0.014403 0.263481 0.000002 8 N 0.000000 0.000022 -0.000000 -0.000011 -0.075834 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004065 0.000510 0.000000 0.221653 -0.039512 -0.003857 11 C -0.062485 -0.006093 -0.000000 -0.063798 0.003814 -0.063451 12 C 0.003698 -0.001114 0.000000 -0.045894 0.240206 -0.003133 13 C -0.000249 -0.060324 0.000026 -0.056528 -0.012966 0.000015 14 C 0.003721 0.000090 -0.000000 -0.003340 -0.000092 -0.007235 15 C 0.299476 -0.000010 0.000000 -0.003694 0.000474 0.448582 16 C -0.000064 0.269114 0.003427 0.003393 -0.000647 -0.000001 17 C 0.000004 0.003029 0.003285 -0.007542 0.000741 0.000002 18 C -0.081462 -0.000000 -0.000000 0.000353 -0.000005 0.429249 19 C -0.000001 -0.038651 -0.038060 -0.000053 -0.000029 0.000000 20 C -0.000000 -0.000017 -0.041558 0.001015 0.000011 0.000000 21 C -0.000003 0.000707 0.000000 -0.000213 0.385271 -0.000000 22 C 0.317937 0.000000 0.000000 -0.000012 -0.000001 -0.113250 23 C -0.000000 0.002560 0.285837 -0.000017 0.000022 0.000000 24 C 0.003783 0.000000 -0.000000 0.000015 -0.000000 -0.066834 25 C 0.000000 -0.000002 -0.000000 0.000210 -0.105904 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.005164 27 C 0.000160 -0.000000 0.000000 -0.000064 0.000000 -0.009598 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000841 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001138 0.012410 0.000000 0.003320 0.000027 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0.000105 -0.000036 -0.000001 -0.000000 0.001861 35 H -0.027569 -0.000174 0.000077 0.000000 -0.000000 0.000000 36 H -0.026645 -0.000060 0.000044 -0.000001 -0.000003 -0.000000 37 H 0.571661 0.000004 0.000009 -0.000000 0.000000 0.000000 38 H 0.000004 0.361653 -0.000223 -0.000000 0.000002 -0.000018 39 H 0.000009 -0.000223 0.547460 0.000010 -0.004965 0.000000 40 H -0.000000 -0.000000 0.000010 0.533841 -0.000114 0.000020 41 H 0.000000 0.000002 -0.004965 -0.000114 0.548735 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000020 -0.000000 0.490197 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 -0.029848 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 0.000267 -0.000000 -0.000000 5 N 0.000000 0.005242 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004342 -0.000000 0.000015 0.018137 0.000001 -0.000002 7 N 0.000000 -0.048034 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041022 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000548 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 -0.000153 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 0.000007 -0.000000 -0.000000 15 C 0.002338 -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 -0.004112 0.000000 -0.011999 -0.012244 -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 0.005919 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361542 -0.000000 0.004843 0.000710 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007281 0.000000 -0.035171 -0.042308 0.002972 0.003225 25 C 0.000000 0.403668 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002726 -0.000000 0.372167 0.004902 -0.028128 0.000508 27 C -0.000226 0.000000 0.004932 0.374788 0.000572 -0.028587 28 C 0.000113 -0.000000 -0.032709 0.000453 0.378256 0.004211 29 C 0.000003 -0.000000 0.000520 -0.035065 0.004137 0.378987 30 C 0.000000 0.000000 0.003713 0.003964 -0.040766 -0.041728 31 C 0.000000 0.000000 -0.000219 -0.000202 -0.006239 -0.006410 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 0.486465 -0.000000 0.002327 -0.000011 -0.000001 0.000000 44 H -0.000000 0.521121 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002327 -0.000000 0.561394 -0.000137 -0.004859 0.000015 46 H -0.000011 -0.000000 -0.000137 0.549906 0.000015 -0.004880 47 H -0.000001 -0.000000 -0.004859 0.000015 0.545654 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004880 -0.000137 0.547466 Mulliken charges: 1 1 S 0.294553 2 F -0.304538 3 F -0.303296 4 O -0.573893 5 N -0.287076 6 N -0.462340 7 N -0.320796 8 N -0.510733 9 N -0.521121 10 C 0.206135 11 C -0.120264 12 C -0.075441 13 C 0.011144 14 C -0.327467 15 C 0.041586 16 C 0.321414 17 C -0.130998 18 C 0.246959 19 C -0.200003 20 C -0.157133 21 C 0.291076 22 C -0.358327 23 C 0.349932 24 C 0.061578 25 C 0.225980 26 C -0.132989 27 C -0.125805 28 C -0.093088 29 C -0.085704 30 C 0.042498 31 C 0.257568 32 H 0.142419 33 H 0.178105 34 H 0.163479 35 H 0.141763 36 H 0.125259 37 H 0.128736 38 H 0.338423 39 H 0.140283 40 H 0.155909 41 H 0.142528 42 H 0.176601 43 H 0.181663 44 H 0.153369 45 H 0.135185 46 H 0.141744 47 H 0.148152 48 H 0.146971 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294553 2 F -0.304538 3 F -0.303296 4 O -0.235471 5 N -0.287076 6 N -0.462340 7 N -0.320796 8 N -0.510733 9 N -0.521121 10 C 0.206135 11 C 0.022155 12 C 0.266143 13 C 0.011144 14 C 0.068291 15 C 0.041586 16 C 0.321414 17 C 0.009285 18 C 0.246959 19 C -0.044094 20 C -0.014605 21 C 0.467677 22 C -0.176664 23 C 0.349932 24 C 0.061578 25 C 0.379349 26 C 0.002196 27 C 0.015939 28 C 0.055063 29 C 0.061267 30 C 0.042498 31 C 0.257568 Electronic spatial extent (au): = 17287.2352 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0455 Y= -3.1307 Z= 5.3711 Tot= 8.0067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.2747 YY= -188.3519 ZZ= -164.7147 XY= -1.7888 XZ= 27.5517 YZ= -5.6070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1609 YY= 13.7619 ZZ= 37.3990 XY= -1.7888 XZ= 27.5517 YZ= -5.6070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -610.6170 YYY= 18.2563 ZZZ= -35.6344 XYY= 10.6041 XXY= -124.3416 XXZ= 231.5780 XZZ= -28.0471 YZZ= 13.4822 YYZ= -36.5869 XYZ= 28.4509 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25796.6754 YYYY= -2622.7714 ZZZZ= -1984.7945 XXXY= -289.8647 XXXZ= 1814.8866 YYYX= 481.2948 YYYZ= 4.9542 ZZZX= 100.9831 ZZZY= 96.6029 XXYY= -3790.7507 XXZZ= -3433.3399 YYZZ= -785.0977 XXYZ= 43.8200 YYXZ= 73.6846 ZZXY= 19.6587 N-N= 3.115361046524D+03 E-N=-1.043434772534D+04 KE= 1.783950865298D+03 If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 17 08:13:57 2023. Job cpu time: 2 days 4 hours 57 minutes 22.4 seconds. Elapsed time: 0 days 13 hours 15 minutes 24.1 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1